Medical imaging tasks require an understanding of subtle and localized visual features due to the inherently detailed and area-specific nature of pathological patterns, which are crucial for clinical diagnosis. Although recent advances in medical vision-language pre-training (VLP) enable models to learn clinically relevant visual features by leveraging both medical images and their associated radiology reports, current medical VLP methods primarily focus on aligning images with entire reports. This focus hinders the learning of dense (pixel-level) visual features and is suboptimal for dense prediction tasks (e.g., medical image segmentation).To address this challenge, we propose a novel medical VLP framework, named Global to Dense level representation learning (G2D), which aims to learn global and dense visual features simultaneously using only image-text pairs without extra annotations. In particular, G2D designs a Pseudo Segmentation (PS) task, which enables the model to learn dense visual features during VLP. Notably, generating PS masks can be performed on the fly during VLP, which does not incur extra trainable parameters. With this simple yet effective idea, G2D achieves superior performance across 5 medical imaging tasks and 25 diseases. Particularly, in the segmentation task which requires dense visual features, G2D surpasses existing models even with just 1% of the training data for finetuning, compared to 100% used by other models. The code can be found in https://github.com/cheliu-computation/G2D-NeurIPS24/tree/main.

While significant advancements have been made in music generation and differentiable sound synthesis within machine learning and computer audition, the simulation of instrument vibration guided by physical laws has been underexplored. To address this gap, we introduce a novel model for simulating the spatio-temporal motion of nonlinear strings, integrating modal synthesis and spectral modeling within a neural network framework. Our model leverages mechanical properties and fundamental frequencies as inputs, outputting string states across time and space that solve the partial differential equation characterizing the nonlinear string. Empirical evaluations demonstrate that the proposed architecture achieves superior accuracy in string motion simulation compared to existing baseline architectures. The code and demo are available online.

Modeling stochastic and irregularly sampled time series is a challenging problem found in a wide range of applications, especially in medicine. Neural stochastic differential equations (Neural SDEs) are an attractive modeling technique for this problem, which parameterize the drift and diffusion terms of an SDE with neural networks. However, current algorithms for training Neural SDEs require backpropagation through the SDE dynamics, greatly limiting their scalability and stability. To address this, we propose Trajectory Flow Matching (TFM), which trains a Neural SDE in a simulation-free manner, bypassing backpropagation through the dynamics. TFM leverages the flow matching technique from generative modeling to model time series. In this work we first establish necessary conditions for TFM to learn time series data. Next, we present a reparameterization trick which improves training stability. Finally, we adapt TFM to the clinical time series setting, demonstrating improved performance on three clinical time series datasets both in terms of absolute performance and uncertainty prediction.

Large language models (LLMs) have demonstrated notable potential in conducting complex tasks and are increasingly utilized in various financial applications. However, high-quality sequential financial investment decision-making remains challenging. These tasks require multiple interactions with a volatile environment for every decision, demanding sufficient intelligence to maximize returns and manage risks. Although LLMs have been used to develop agent systems that surpass human teams and yield impressive investment returns, opportunities to enhance multi-source information synthesis and optimize decision-making outcomes through timely experience refinement remain unexplored. Here, we introduce FinCon, an LLM-based multi-agent framework tailored for diverse financial tasks. Inspired by effective real-world investment firm organizational structures, FinCon utilizes a manager-analyst communication hierarchy. This structure allows for synchronized cross-functional agent collaboration towards unified goals through natural language interactions and equips each agent with greater memory capacity than humans. Additionally, a risk-control component in FinCon enhances decision quality by episodically initiating a self-critiquing mechanism to update systematic investment beliefs. The conceptualized beliefs serve as verbal reinforcement for the future agent’s behavior and can be selectively propagated to the appropriate node that requires knowledge updates. This feature significantly improves performance while reducing unnecessary peer-to-peer communication costs. Moreover, FinCon demonstrates strong generalization capabilities in various financial tasks, including stock trading and portfolio management.

Solving a polynomial system, or computing an associated Gröbner basis, has been a fundamental task in computational algebra. However, it is also known for its notorious doubly exponential time complexity in the number of variables in the worst case. This paper is the first to address the learning of Gröbner basis computation with Transformers. The training requires many pairs of a polynomial system and the associated Gröbner basis, raising two novel algebraic problems: random generation of Gröbner bases and transforming them into non-Gröbner ones, termed as backward Gröbner problem. We resolve these problems with 0-dimensional radical ideals, the ideals appearing in various applications. Further, we propose a hybrid input embedding to handle coefficient tokens with continuity bias and avoid the growth of the vocabulary set. The experiments show that our dataset generation method is a few orders of magnitude faster than a naive approach, overcoming a crucial challenge in learning to compute Gröbner bases, and Gröbner computation is learnable in a particular class.

Ongoing efforts that span over decades show a rise of AI methods for accelerating scientific discovery, yet accelerating discovery in mathematics remains a persistent challenge for AI.Specifically, AI methods were not effective in creation of formulas for mathematical constants because each such formula must be correct for infinite digits of precision, with 'near-true' formulas providing no insight toward the correct ones. Consequently, formula discovery lacks a clear distance metric needed to guide automated discovery in this realm.In this work, we propose a systematic methodology for categorization, characterization, and pattern identification of such formulas. The key to our methodology is introducing metrics based on the convergence dynamics of the formulas, rather than on the numerical value of the formula. These metrics enable the first automated clustering of mathematical formulas.We demonstrate this methodology on Polynomial Continued Fraction formulas, which are ubiquitous in their intrinsic connections to mathematical constants, and generalize many mathematical functions and structures.We test our methodology on a set of 1,768,900 such formulas, identifying many known formulas for mathematical constants, and discover previously unknown formulas for $\pi$, $\ln(2)$, Gauss', and Lemniscate's constants. The uncovered patterns enable a direct generalization of individual formulas to infinite families, unveiling rich mathematical structures. This success paves the way towards a generative model that creates formulas fulfilling specified mathematical properties, accelerating the rate of discovery of useful formulas.

Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast de novo co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.

Solving nonlinear partial differential equations (PDEs) with multiple solutions is essential in various fields, including physics, biology, and engineering. However, traditional numerical methods, such as finite element and finite difference methods, often face challenges when dealing with nonlinear solvers, particularly in the presence of multiple solutions. These methods can become computationally expensive, especially when relying on solvers like Newton's method, which may struggle with ill-posedness near bifurcation points.In this paper, we propose a novel approach, the Newton Informed Neural Operator, which learns the Newton solver for nonlinear PDEs. Our method integrates traditional numerical techniques with the Newton nonlinear solver, efficiently learning the nonlinear mapping at each iteration. This approach allows us to compute multiple solutions in a single learning process while requiring fewer supervised data points than existing neural network methods.

Large Language Models (LLMs) have become pivotal in addressing reasoning tasks across diverse domains, including arithmetic, commonsense, and symbolic reasoning. They utilize prompting techniques such as Exploration-of-Thought, Decomposition, and Refinement to effectively navigate and solve intricate tasks. Despite these advancements, the application of LLMs to Combinatorial Problems (CPs), known for their NP-hardness and critical roles in logistics and resource management remains underexplored. To address this gap, we introduce a novel prompting strategy: Self-Guiding Exploration (SGE), designed to enhance the performance of solving CPs. SGE operates autonomously, generating multiple thought trajectories for each CP task. It then breaks these trajectories down into actionable subtasks, executes them sequentially, and refines the results to ensure optimal outcomes. We present our research as the first to apply LLMs to a broad range of CPs and demonstrate that SGE outperforms existing prompting strategies by over 27.84% in CP optimization performance. Additionally, SGE achieves a 2.46% higher accuracy over the best existing results in other reasoning tasks (arithmetic, commonsense, and symbolic).

The practical utility of machine learning models in the sciences often hinges on their interpretability. It is common to assess a model's merit for scientific discovery, and thus novel insights, by how well it aligns with already available domain knowledge - a dimension that is currently largely disregarded in the comparison of neural network models. While pruning can simplify deep neural network architectures and excels in identifying sparse models, as we show in the context of gene regulatory network inference, state-of-the-art techniques struggle with biologically meaningful structure learning. To address this issue, we propose DASH, a generalizable framework that guides network pruning by using domain-specific structural information in model fitting and leads to sparser, better interpretable models that are more robust to noise. Using both synthetic data with ground truth information, as well as real-world gene expression data, we show that DASH, using knowledge about gene interaction partners within the putative regulatory network, outperforms general pruning methods by a large margin and yields deeper insights into the biological systems being studied.

Single-cell RNA sequencing (scRNA-seq) technologies enable the exploration of cellular heterogeneity and facilitate the construction of cell atlases. However, scRNA-seq data often contain a large portion of missing values (false zeros) or noisy values, hindering downstream analyses. To recover these false zeros, propagation-based imputation methods have been proposed using $k$-NN graphs. However they model only associating relationships among genes within a cell, while, according to well-known genetic evidence, there are both associating and dissociating relationships among genes. To apply this genetic evidence to gene-gene relationship modeling, this paper proposes a novel imputation method that newly employs dissociating relationships in addition to associating relationships. Our method constructs a $k$-NN graph to additionally model dissociating relationships via the negation of a given cell-gene matrix. Moreover, our method standardizes the value distribution (mean and variance) of each gene to have standard distributions regardless of the gene. Through extensive experiments, we demonstrate that the proposed method achieves exceptional performance gains over state-of-the-art methods in both cell clustering and gene expression recovery across six scRNA-seq datasets, validating the significance of using complete gene-gene relationships in accordance with genetic evidence.

We explore optimally training protein language models, an area of significant interest in biological research where guidance on best practices is limited.Most models are trained with extensive compute resources until performance gains plateau, focusing primarily on increasing model sizes rather than optimizing the efficient compute frontier that balances performance and compute budgets.Our investigation is grounded in a massive dataset consisting of 939 million protein sequences. We trained over 300 models ranging from 3.5 million to 10.7 billion parameters on 5 to 200 billion unique tokens, to investigate the relations between model sizes, training token numbers, and objectives.First, we observed the effect of diminishing returns for the Causal Language Model (CLM) and that of overfitting for Masked Language Model (MLM) when repeating the commonly used Uniref database. To address this, we included metagenomic protein sequences in the training set to increase the diversity and avoid the plateau or overfitting effects. Second, we obtained the scaling laws of CLM and MLM on Transformer, tailored to the specific characteristics of protein sequence data. Third, we observe a transfer scaling phenomenon from CLM to MLM, further demonstrating the effectiveness of transfer through scaling behaviors based on estimated Effectively Transferred Tokens.Finally, to validate our scaling laws, we compare the large-scale versions of ESM-2 and PROGEN2 on downstream tasks, encompassing evaluations of protein generation as well as structure- and function-related tasks, all within less or equivalent pre-training compute budgets.

Generative AI has made remarkable strides to revolutionize fields such as image and video generation. These advancements are driven by innovative algorithms, architecture, and data. However, the rapid proliferation of generative models has highlighted a critical gap: the absence of trustworthy evaluation metrics. Current automatic assessments such as FID, CLIP, FVD, etc often fail to capture the nuanced quality and user satisfaction associated with generative outputs. This paper proposes an open platform \arena to evaluate different image and video generative models, where users can actively participate in evaluating these models. By leveraging collective user feedback and votes, \arena aims to provide a more democratic and accurate measure of model performance. It covers three arenas for text-to-image generation, text-to-video generation, and image editing respectively. Currently, we cover a total of 27 open-source generative models. \arena has been operating for four months, amassing over 6000 votes from the community. We describe our platform, analyze the data, and explain the statistical methods for ranking the models. To further promote the research in building model-based evaluation metrics, we release a cleaned version of our preference data for the three tasks, namely GenAI-Bench. We prompt the existing multi-modal models like Gemini, GPT-4o to mimic human voting. We compute the correlation between model voting with human voting to understand their judging abilities. Our results show existing multimodal models are still lagging in assessing the generated visual content, even the best model GPT-4o only achieves a Pearson correlation of 0.22 in quality subscore, and behave like random guessing in others.

A proper scene representation is central to the pursuit of spatial intelligence where agents can robustly reconstruct and efficiently understand 3D scenes. A scene representation is either metric, such as landmark maps in 3D reconstruction, 3D bounding boxes in object detection, or voxel grids in occupancy prediction, or topological, such as pose graphs with loop closures in SLAM or visibility graphs in SfM. In this work, we propose to build Multiview Scene Graphs (MSG) from unposed images, representing a scene topologically with interconnected place and object nodes. The task of building MSG is challenging for existing representation learning methods since it needs to jointly address both visual place recognition, object detection, and object association from images with limited fields of view and potentially large viewpoint changes. To evaluate any method tackling this task, we developed an MSG dataset and annotation based on a public 3D dataset. We also propose an evaluation metric based on the intersection-over-union score of MSG edges. Moreover, we develop a novel baseline method built on mainstream pretrained vision models, combining visual place recognition and object association into one Transformer decoder architecture. Experiments demonstrate that our method has superior performance compared to existing relevant baselines.

Cryo-EM is an increasingly popular method for determining the atomic resolution 3D structure of macromolecular complexes (eg, proteins) from noisy 2D images captured by an electron microscope. The computational task is to reconstruct the 3D density of the particle, along with 3D pose of the particle in each 2D image, for which the posterior pose distribution is highly multi-modal. Recent developments in cryo-EM have focused on deep learning for which amortized inference has been used to predict pose. Here, we address key problems with this approach, and propose a new semi-amortized method, cryoSPIN, in which reconstruction begins with amortized inference and then switches to a form of auto-decoding to refine poses locally using stochastic gradient descent. Through evaluation on synthetic datasets, we demonstrate that cryoSPIN is able to handle multi-modal pose distributions during the amortized inference stage, while the later, more flexible stage of direct pose optimization yields faster and more accurate convergence of poses compared to baselines. On experimental data, we show that cryoSPIN outperforms the state-of-the-art cryoAI in speed and reconstruction quality.

In image editing, Denoising Diffusion Implicit Models (DDIM) inversion has become a widely adopted method and is extensively used in various image editing approaches. The core concept of DDIM inversion stems from the deterministic sampling technique of DDIM, which allows the DDIM process to be viewed as an Ordinary Differential Equation (ODE) process that is reversible. This enables the prediction of corresponding noise from a reference image, ensuring that the restored image from this noise remains consistent with the reference image. Image editing exploits this property by modifying the cross-attention between text and images to edit specific objects while preserving the remaining regions. However, in the DDIM inversion, using the $t-1$ time step to approximate the noise prediction at time step $t$ introduces errors between the restored image and the reference image. Recent approaches have modeled each step of the DDIM inversion process as finding a fixed-point problem of an implicit function. This approach significantly mitigates the error in the restored image but lacks theoretical support regarding the existence of such fixed points. Therefore, this paper focuses on the study of fixed points in DDIM inversion and provides theoretical support. Based on the obtained theoretical insights, we further optimize the loss function for the convergence of fixed points in the original DDIM inversion, improving the visual quality of the edited image. Finally, we extend the fixed-point based image editing to the application of unsupervised image dehazing, introducing a novel text-based approach for unsupervised dehazing.

Detecting 3D keypoints with semantic consistency is widely used in many scenarios such as pose estimation, shape registration and robotics. Currently, most unsupervised 3D keypoint detection methods focus on the rigid-body objects. However, when faced with deformable objects, the keypoints they identify do not preserve semantic consistency well. In this paper, we introduce an innovative unsupervised keypoint detector Key-Grid for both the rigid-body and deformable objects, which is an autoencoder framework. The encoder predicts keypoints and the decoder utilizes the generated keypoints to reconstruct the objects. Unlike previous work, we leverage the identified keypoint in formation to form a 3D grid feature heatmap called grid heatmap, which is used in the decoder section. Grid heatmap is a novel concept that represents the latent variables for grid points sampled uniformly in the 3D cubic space, where these variables are the shortest distance between the grid points and the “skeleton” connected by keypoint pairs. Meanwhile, we incorporate the information from each layer of the encoder into the decoder section. We conduct an extensive evaluation of Key-Grid on a list of benchmark datasets. Key-Grid achieves the state-of-the-art performance on the semantic consistency and position accuracy of keypoints. Moreover, we demonstrate the robustness of Key-Grid to noise and downsampling. In addition, we achieve SE-(3) invariance of keypoints though generalizing Key-Grid to a SE(3)-invariant backbone.

Image restoration (IR) in real-world scenarios presents significant challenges due to the lack of high-capacity models and comprehensive datasets.To tackle these issues, we present a dual strategy: GenIR, an innovative data curation pipeline, and DreamClear, a cutting-edge Diffusion Transformer (DiT)-based image restoration model.GenIR, our pioneering contribution, is a dual-prompt learning pipeline that overcomes the limitations of existing datasets, which typically comprise only a few thousand images and thus offer limited generalizability for larger models. GenIR streamlines the process into three stages: image-text pair construction, dual-prompt based fine-tuning, and data generation \& filtering. This approach circumvents the laborious data crawling process, ensuring copyright compliance and providing a cost-effective, privacy-safe solution for IR dataset construction. The result is a large-scale dataset of one million high-quality images.Our second contribution, DreamClear, is a DiT-based image restoration model. It utilizes the generative priors of text-to-image (T2I) diffusion models and the robust perceptual capabilities of multi-modal large language models (MLLMs) to achieve photorealistic restoration. To boost the model's adaptability to diverse real-world degradations, we introduce the Mixture of Adaptive Modulator (MoAM). It employs token-wise degradation priors to dynamically integrate various restoration experts, thereby expanding the range of degradations the model can address.Our exhaustive experiments confirm DreamClear's superior performance, underlining the efficacy of our dual strategy for real-world image restoration. Code and pre-trained models are available at: https://github.com/shallowdream204/DreamClear.

Video-Language Models (VLMs), powered by the advancements in Large Language Models (LLMs), are charting new frontiers in video understanding. A pivotal challenge is the development of an effective method to encapsulate video content into a set of representative tokens to align with LLMs. In this work, we introduce Slot-VLM, a new framework designed to generate semantically decomposed video tokens, in terms of object-wise and event-wise visual representations, to facilitate LLM inference. Particularly, we design an Object-Event Slots module, i.e., OE-Slots, that adaptively aggregates the dense video tokens from the vision encoder to a set of representative slots. In order to take into account both the spatial object details and the varied temporal dynamics, we build OE-Slots with two branches: the Object-Slots branch and the Event-Slots branch. The Object-Slots branch focuses on extracting object-centric slots from features of high spatial resolution but low frame sample rate, emphasizing detailed object information. The Event-Slots branch is engineered to learn event-centric slots from high temporal sample rate but low spatial resolution features. These complementary slots are combined to form the vision context, serving as the input to the LLM for effective video reasoning. Our experimental results demonstrate the effectiveness of our Slot-VLM, which achieves the state-of-the-art performance on video question-answering.

We introduce AlphaTablets, a novel and generic representation of 3D planes that features continuous 3D surface and precise boundary delineation. By representing 3D planes as rectangles with alpha channels, AlphaTablets combine the advantages of current 2D and 3D plane representations, enabling accurate, consistent and flexible modeling of 3D planes. We derive differentiable rasterization on top of AlphaTablets to efficiently render 3D planes into images, and propose a novel bottom-up pipeline for 3D planar reconstruction from monocular videos. Starting with 2D superpixels and geometric cues from pre-trained models, we initialize 3D planes as AlphaTablets and optimize them via differentiable rendering. An effective merging scheme is introduced to facilitate the growth and refinement of AlphaTablets. Through iterative optimization and merging, we reconstruct complete and accurate 3D planes with solid surfaces and clear boundaries. Extensive experiments on the ScanNet dataset demonstrate state-of-the-art performance in 3D planar reconstruction, underscoring the great potential of AlphaTablets as a generic 3D plane representation for various applications.

We introduce a novel implicit field representation tailored for multi-person interaction geometry in 3D spaces, capable of simultaneously reconstructing occupancy, instance identification (ID) tags, and contact fields. Volumetric representation of interacting human bodies presents significant challenges, including inaccurately captured geometries, varying degrees of occlusion, and data scarcity. Existing multi-view methods, which either reconstruct each subject in isolation or merge nearby 3D surfaces into a single unified mesh, often fail to capture the intricate geometry between interacting bodies and exploit on datasets with many views and a small group of people for training. Our approach utilizes an implicit representation for interaction geometry contextualized by a multi-view local-global feature module. This module adeptly aggregates both local and global information from individual views and interacting groups, enabling precise modeling of close physical interactions through dense point retrieval in small areas, supported by the implicit fields. Furthermore, we develop a synthetic dataset encompassing diverse multi-person interaction scenarios to enhance the robustness of our geometry estimation. The experimental results demonstrate the superiority of our method to accurately reconstruct human geometries and ID tags within three-dimensional spaces, outperforming conventional multi-view techniques. Notably, our method facilitates unsupervised estimation of contact points without the need for specific training data on contact supervision.

Recent approaches to vision-language tasks are built on the remarkable capabilities of large vision-language models (VLMs). These models excel in zero-shot and few-shot learning, enabling them to learn new tasks without parameter updates. However, their primary challenge lies in their design, which primarily accommodates 2D input, thus limiting their effectiveness for medical images, particularly radiological images like MRI and CT, which are typically 3D. To bridge the gap between state-of-the-art 2D VLMs and 3D medical image data, we developed an innovative, one-pass, unsupervised representative slice selection method called Vote-MI, which selects representative 2D slices from 3D medical imaging. To evaluate the effectiveness of vote-MI when implemented with VLMs, we introduce BrainMD, a robust, multimodal dataset comprising 2,453 annotated 3D MRI brain scans with corresponding textual radiology reports and electronic health records. Based on BrainMD, we further develop two benchmarks, BrainMD-select (including the most representative 2D slice of 3D image) and BrainBench (including various vision-language downstream tasks). Extensive experiments on the BrainMD dataset and its two corresponding benchmarks demonstrate that our representative selection method significantly improves performance in zero-shot and few-shot learning tasks. On average, Vote-MI achieves a 14.6\% and 16.6\% absolute gain for zero-shot and few-shot learning, respectively, compared to randomly selecting examples. Our studies represent a significant step toward integrating AI in medical imaging to enhance patient care and facilitate medical research. We hope this work will serve as a foundation for data selection as vision-language models are increasingly applied to new tasks.

Simulation with realistic and interactive agents represents a key task for autonomous vehicle (AV) software development in order to test AV performance in prescribed, often long-tail scenarios. In this work, we propose SceneDiffuser, a scene-level diffusion prior for traffic simulation. We present a singular framework that unifies two key stages of simulation: scene initialization and scene rollout. Scene initialization refers to generating the initial layout for the traffic in a scene, and scene rollout refers to closed-loop simulation for the behaviors of the agents. While diffusion has been demonstrated to be effective in learning realistic, multimodal agent distributions, two open challenges remain: controllability and closed-loop inference efficiency and realism. To this end, to address controllability challenges, we propose generalized hard constraints, a generalized inference-time constraint mechanism that is simple yet effective. To improve closed-loop inference quality and efficiency, we propose amortized diffusion, a novel diffusion denoising paradigm that amortizes the physical cost of denoising over future simulation rollout steps, reducing the cost of per physical rollout step to a single denoising function evaluation, while dramatically reducing closed-loop errors. We demonstrate the effectiveness of our approach on the Waymo Open Dataset, where we are able to generate distributionally realistic scenes, while obtaining competitive performance in the Sim Agents Challenge, surpassing the state-of-the-art in many realism attributes.

Accurate estimation of human pose and the pose of interacting objects, like a hockey stick, is crucial for action recognition and performance analysis, particularly in sports. Existing methods capture the object along with the human in the bounding boxes, assuming all keypoints are visible within the bounding box. This necessitates larger bounding boxes to capture the object, introducing unnecessary visual features and hindering performance in real-world cluttered environments. We propose a simple image and text-based multimodal solution TokenCLIPose that addresses this limitation. Our approach focuses solely on human keypoints within the bounding box, treating objects as unseen. TokenCLIPose leverages the rich semantic representations endowed by language for inducing keypoint-specific context, even for occluded keypoints. We evaluate the performance of TokenCLIPose on a real-world Ice-Hockey dataset, and demonstrate its generalizability through zero-shot transfer to a smaller Lacrosse dataset. Additionally, we showcase its flexibility on CrowdPose, a popular occlusion benchmark with keypoints within the bounding box. Our method significantly improves over state-of-the-art approaches on all three datasets, with gains of 4.36\%, 2.35\%, and 3.8\%, respectively.

Recent open-world 3D representation learning methods using Vision-Language Models (VLMs) to align 3D point clouds with image-text information have shown superior 3D zero-shot performance. However, CAD-rendered images for this alignment often lack realism and texture variation, compromising alignment robustness. Moreover, the volume discrepancy between 3D and 2D pretraining datasets highlights the need for effective strategies to transfer the representational abilities of VLMs to 3D learning. In this paper, we present OpenDlign, a novel open-world 3D model using depth-aligned images generated from a diffusion model for robust multimodal alignment. These images exhibit greater texture diversity than CAD renderings due to the stochastic nature of the diffusion model. By refining the depth map projection pipeline and designing depth-specific prompts, OpenDlign leverages rich knowledge in pre-trained VLM for 3D representation learning with streamlined fine-tuning. Our experiments show that OpenDlign achieves high zero-shot and few-shot performance on diverse 3D tasks, despite only fine-tuning 6 million parameters on a limited ShapeNet dataset. In zero-shot classification, OpenDlign surpasses previous models by 8.0\% on ModelNet40 and 16.4\% on OmniObject3D. Additionally, using depth-aligned images for multimodal alignment consistently enhances the performance of other state-of-the-art models.

It is important to estimate an accurate signed distance function (SDF) from a point cloud in many computer vision applications. The latest methods learn neural SDFs using either a data-driven based or an overfitting-based strategy. However, these two kinds of methods are with either poor generalization or slow convergence, which limits their capability under challenging scenarios like highly noisy point clouds. To resolve this issue, we propose a method to prompt pros of both data-driven based and overfitting-based methods for better generalization, faster inference, and higher accuracy in learning neural SDFs. We introduce a novel statistical reasoning algorithm in local regions which is able to finetune data-driven based priors without signed distance supervision, clean point cloud, or point normals. This helps our method start with a good initialization, and converge to a minimum in a much faster way. Our numerical and visual comparisons with the stat-of-the-art methods show our superiority over these methods in surface reconstruction and point cloud denoising on widely used shape and scene benchmarks. The code is available at https://github.com/chenchao15/LocalN2NM.

Monocular depth estimation (MDE) is fundamental for deriving 3D scene structures from 2D images. While state-of-the-art monocular relative depth estimation (MRDE) excels in estimating relative depths for in-the-wild images, current monocular metric depth estimation (MMDE) approaches still face challenges in handling unseen scenes. Since MMDE can be viewed as the composition of MRDE and metric scale recovery, we attribute this difficulty to scene dependency, where MMDE models rely on scenes observed during supervised training for predicting scene scales during inference. To address this issue, we propose to use humans as landmarks for distilling scene-independent metric scale priors from generative painting models. Our approach, Metric from Human (MfH), bridges from generalizable MRDE to zero-shot MMDE in a generate-and-estimate manner. Specifically, MfH generates humans on the input image with generative painting and estimates human dimensions with an off-the-shelf human mesh recovery (HMR) model. Based on MRDE predictions, it propagates the metric information from painted humans to the contexts, resulting in metric depth estimations for the original input. Through this annotation-free test-time adaptation, MfH achieves superior zero-shot performance in MMDE, demonstrating its strong generalization ability.

Omnidirectional (or 360-degree) images are increasingly being used for 3D applications since they allow the rendering of an entire scene with a single image. Existing works based on neural radiance fields demonstrate successful 3D reconstruction quality on egocentric videos, yet they suffer from long training and rendering times. Recently, 3D Gaussian splatting has gained attention for its fast optimization and real-time rendering. However, directly using a perspective rasterizer to omnidirectional images results in severe distortion due to the different optical properties between the two image domains. In this work, we present ODGS, a novel rasterization pipeline for omnidirectional images with geometric interpretation. For each Gaussian, we define a tangent plane that touches the unit sphere and is perpendicular to the ray headed toward the Gaussian center. We then leverage a perspective camera rasterizer to project the Gaussian onto the corresponding tangent plane. The projected Gaussians are transformed and combined into the omnidirectional image, finalizing the omnidirectional rasterization process. This interpretation reveals the implicit assumptions within the proposed pipeline, which we verify through mathematical proofs. The entire rasterization process is parallelized using CUDA, achieving optimization and rendering speeds 100 times faster than NeRF-based methods. Our comprehensive experiments highlight the superiority of ODGS by delivering the best reconstruction and perceptual quality across various datasets. Additionally, results on roaming datasets demonstrate that ODGS effectively restores fine details, even when reconstructing large 3D scenes. The source code is available on our project page (https://github.com/esw0116/ODGS).

Seams, distortions, wasted UV space, vertex-duplication, and varying resolution over the surface are the most prominent issues of the standard UV-based texturing of meshes. These issues are particularly acute when automatic UV-unwrapping techniques are used. For this reason, instead of generating textures in automatically generated UV-planes like most state-of-the-art methods, we propose to represent textures as coloured point-clouds whose colours are generated by a denoising diffusion probabilistic model constrained to operate on the surface of 3D objects. Our sampling and resolution agnostic generative model heavily relies on heat diffusion over the surface of the meshes for spatial communication between points. To enable processing of arbitrarily sampled point-cloud textures and ensure long-distance texture consistency we introduce a fast re-sampling of the mesh spectral properties used during the heat diffusion and introduce a novel heat-diffusion-based self-attention mechanism. Our code and pre-trained models are available at github.com/simofoti/UV3-TeD.

Quantitative analysis of cardiac motion is crucial for assessing cardiac function. This analysis typically uses imaging modalities such as MRI and Echocardiograms that capture detailed image sequences throughout the heartbeat cycle. Previous methods predominantly focused on the analysis of image pairs lacking consideration of the motion dynamics and spatial variability. Consequently, these methods often overlook the long-term relationships and regional motion characteristic of cardiac. To overcome these limitations, we introduce the GPTrack, a novel unsupervised framework crafted to fully explore the temporal and spatial dynamics of cardiac motion. The GPTrack enhances motion tracking by employing the sequential Gaussian Process in the latent space and encoding statistics by spatial information at each time stamp, which robustly promotes temporal consistency and spatial variability of cardiac dynamics. Also, we innovatively aggregate sequential information in a bidirectional recursive manner, mimicking the behavior of diffeomorphic registration to better capture consistent long-term relationships of motions across cardiac regions such as the ventricles and atria. Our GPTrack significantly improves the precision of motion tracking in both 3D and 4D medical images while maintaining computational efficiency. The code is available at: https://github.com/xmed-lab/GPTrack.

Vision-based Semantic Scene Completion (SSC) has gained much attention due to its widespread applications in various 3D perception tasks. Existing sparse-to-dense approaches typically employ shared context-independent queries across various input images, which fails to capture distinctions among them as the focal regions of different inputs vary and may result in undirected feature aggregation of cross-attention. Additionally, the absence of depth information may lead to points projected onto the image plane sharing the same 2D position or similar sampling points in the feature map, resulting in depth ambiguity. In this paper, we present a novel context and geometry aware voxel transformer. It utilizes a context aware query generator to initialize context-dependent queries tailored to individual input images, effectively capturing their unique characteristics and aggregating information within the region of interest. Furthermore, it extend deformable cross-attention from 2D to 3D pixel space, enabling the differentiation of points with similar image coordinates based on their depth coordinates. Building upon this module, we introduce a neural network named CGFormer to achieve semantic scene completion. Simultaneously, CGFormer leverages multiple 3D representations (i.e., voxel and TPV) to boost the semantic and geometric representation abilities of the transformed 3D volume from both local and global perspectives. Experimental results demonstrate that CGFormer achieves state-of-the-art performance on the SemanticKITTI and SSCBench-KITTI-360 benchmarks, attaining a mIoU of 16.87 and 20.05, as well as an IoU of 45.99 and 48.07, respectively. Remarkably, CGFormer even outperforms approaches employing temporal images as inputs or much larger image backbone networks.

Reconstructing a sequence of sharp images from the blurry input is crucial for enhancing our insights into the captured scene and poses a significant challenge due to the limited temporal features embedded in the image. Spike cameras, sampling at rates up to 40,000 Hz, have proven effective in capturing motion features and beneficial for solving this ill-posed problem. Nonetheless, existing methods fall into the supervised learning paradigm, which suffers from notable performance degradation when applied to real-world scenarios that diverge from the synthetic training data domain. To address these challenges, we propose the first self-supervised framework for the task of spike-guided motion deblurring. Our approach begins with the formulation of a spike-guided deblurring model that explores the theoretical relationships among spike streams, blurry images, and their corresponding sharp sequences. We subsequently develop a self-supervised cascaded framework to alleviate the issues of spike noise and spatial-resolution mismatching encountered in the deblurring model. With knowledge distillation and re-blurring loss, we further design a lightweight deblur network to generate high-quality sequences with brightness and texture consistency with the original input. Quantitative and qualitative experiments conducted on our real-world and synthetic datasets with spikes validate the superior generalization of the proposed framework. Our code, data and trained models are available at \url{https://github.com/chenkang455/S-SDM}.

Physically realistic materials are pivotal in augmenting the realism of 3D assets across various applications and lighting conditions. However, existing 3D assets and generative models often lack authentic material properties. Manual assignment of materials using graphic software is a tedious and time-consuming task. In this paper, we exploit advancements in Multimodal Large Language Models (MLLMs), particularly GPT-4V, to present a novel approach, Make-it-Real: 1) We demonstrate that GPT-4V can effectively recognize and describe materials, allowing the construction of a detailed material library. 2) Utilizing a combination of visual cues and hierarchical text prompts, GPT-4V precisely identifies and aligns materials with the corresponding components of 3D objects. 3) The correctly matched materials are then meticulously applied as reference for the new SVBRDF material generation according to the original albedo map, significantly enhancing their visual authenticity. Make-it-Real offers a streamlined integration into the 3D content creation workflow, showcasing its utility as an essential tool for developers of 3D assets.

Image coding for multi-task applications, catering to both human perception and machine vision, has been extensively investigated. Existing methods often rely on multiple task-specific encoder-decoder pairs, leading to high overhead of parameter and bitrate usage, or face challenges in multi-objective optimization under a unified representation, failing to achieve both performance and efficiency. To this end, we propose Multi-Path Aggregation (MPA) integrated into existing coding models for joint human-machine vision, unifying the feature representation with an all-in-one architecture. MPA employs a predictor to allocate latent features among task-specific paths based on feature importance varied across tasks, maximizing the utility of shared features while preserving task-specific features for subsequent refinement. Leveraging feature correlations, we develop a two-stage optimization strategy to alleviate multi-task performance degradation. Upon the reuse of shared features, as low as 1.89\% parameters are further augmented and fine-tuned for a specific task, which completely avoids extensive optimization of the entire model. Experimental results show that MPA achieves performance comparable to state-of-the-art methods in both task-specific and multi-objective optimization across human viewing and machine analysis tasks. Moreover, our all-in-one design supports seamless transitions between human- and machine-oriented reconstruction, enabling task-controllable interpretation without altering the unified model. Code is available at https://github.com/NJUVISION/MPA.

Diplomacy is one of the most sophisticated activities in human society, involving complex interactions among multiple parties that require skills in social reasoning, negotiation, and long-term strategic planning. Previous AI agents have demonstrated their ability to handle multi-step games and large action spaces in multi-agent tasks. However, diplomacy involves a staggering magnitude of decision spaces, especially considering the negotiation stage required. While recent agents based on large language models (LLMs) have shown potential in various applications, they still struggle with extended planning periods in complex multi-agent settings. Leveraging recent technologies for LLM-based agents, we aim to explore AI's potential to create a human-like agent capable of executing comprehensive multi-agent missions by integrating three fundamental capabilities: 1) strategic planning with memory and reflection; 2) goal-oriented negotiation with social reasoning; and 3) augmenting memory through self-play games for self-evolution without human in the loop.

Due to the heterogeneous architectures and class skew, the global representation models training in resource-adaptive federated self-supervised learning face with tricky challenges: $\textit{deviated representation abilities}$ and $\textit{inconsistent representation spaces}$. In this work, we are the first to propose a multi-teacher knowledge distillation framework, namely $\textit{FedMKD}$, to learn global representations with whole class knowledge from heterogeneous clients even under extreme class skew. Firstly, the adaptive knowledge integration mechanism is designed to learn better representations from all heterogeneous models with deviated representation abilities. Then the weighted combination of the self-supervised loss and the distillation loss can support the global model to encode all classes from clients into a unified space. Besides, the global knowledge anchored alignment module can make the local representation spaces close to the global spaces, which further improves the representation abilities of local ones. Finally, extensive experiments conducted on two datasets demonstrate the effectiveness of $\textit{FedMKD}$ which outperforms state-of-the-art baselines 4.78\% under linear evaluation on average.

Volume rendering in neural radiance fields is inherently time-consuming due to the large number of MLP calls on the points sampled per ray. Previous works would address this issue by introducing new neural networks or data structures. In this work, we propose GL-NeRF, a new perspective of computing volume rendering with the Gauss-Laguerre quadrature. GL-NeRF significantly reduces the number of MLP calls needed for volume rendering, introducing no additional data structures or neural networks. The simple formulation makes adopting GL-NeRF in any NeRF model possible. In the paper, we first justify the use of the Gauss-Laguerre quadrature and then demonstrate this plug-and-play attribute by implementing it in two different NeRF models. We show that with a minimal drop in performance, GL-NeRF can significantly reduce the number of MLP calls, showing the potential to speed up any NeRF model. Code can be found in project page https://silongyong.github.io/GL-NeRFprojectpage/.

Increasing the throughput of the Transformer architecture, a foundational component used in numerous state-of-the-art models for vision and language tasks (e.g., GPT, LLaVa), is an important problem in machine learning. One recent and effective strategy is to merge token representations within Transformer models, aiming to reduce computational and memory requirements while maintaining accuracy. Prior work has proposed algorithms based on Bipartite Soft Matching (BSM), which divides tokens into distinct sets and merges the top $k$ similar tokens. However, these methods have significant drawbacks, such as sensitivity to token-splitting strategies and damage to informative tokens in later layers. This paper presents a novel paradigm called PiToMe, which prioritizes the preservation of informative tokens using an additional metric termed the \textit{energy score}. This score identifies large clusters of similar tokens as high-energy, indicating potential candidates for merging, while smaller (unique and isolated) clusters are considered as low-energy and preserved. Experimental findings demonstrate that PiToMe saved from 40-60\% FLOPs of the base models while exhibiting superior off-the-shelf performance on image classification (0.5\% average performance drop of ViT-MAEH compared to 2.6\% as baselines), image-text retrieval (0.3\% average performance drop of Clip on Flick30k compared to 4.5\% as others), and analogously in visual questions answering with LLaVa-7B. Furthermore, PiToMe is theoretically shown to preserve intrinsic spectral properties to the original token space under mild conditions.

Recent work has found that sparse autoencoders (SAEs) are an effective technique for unsupervised discovery of interpretable features in language models' (LMs) activations, by finding sparse, linear reconstructions of those activations. We introduce the Gated Sparse Autoencoder (Gated SAE), which achieves a Pareto improvement over training with prevailing methods. In SAEs, the L1 penalty used to encourage sparsity introduces many undesirable biases, such as shrinkage -- systematic underestimation of feature activations. The key insight of Gated SAEs is to separate the functionality of (a) determining which directions to use and (b) estimating the magnitudes of those directions: this enables us to apply the L1 penalty only to the former, limiting the scope of undesirable side effects. Through training SAEs on LMs of up to 7B parameters we find that, in typical hyper-parameter ranges, Gated SAEs solve shrinkage, are similarly interpretable, and require half as many firing features to achieve comparable reconstruction fidelity.

We address the issue of physical implausibility in multi-view neural reconstruction. While implicit representations have gained popularity in multi-view 3D reconstruction, previous work struggles to yield physically plausible results, limiting their utility in domains requiring rigorous physical accuracy. This lack of plausibility stems from the absence of physics modeling in existing methods and their inability to recover intricate geometrical structures. In this paper, we introduce PHYRECON, the first approach to leverage both differentiable rendering and differentiable physics simulation to learn implicit surface representations. PHYRECON features a novel differentiable particle-based physical simulator built on neural implicit representations. Central to this design is an efficient transformation between SDF-based implicit representations and explicit surface points via our proposed Surface Points Marching Cubes (SP-MC), enabling differentiable learning with both rendering and physical losses. Additionally, PHYRECON models both rendering and physical uncertainty to identify and compensate for inconsistent and inaccurate monocular geometric priors. The physical uncertainty further facilitates physics-guided pixel sampling to enhance the learning of slender structures. By integrating these techniques, our model supports differentiable joint modeling of appearance, geometry, and physics. Extensive experiments demonstrate that PHYRECON significantly improves the reconstruction quality. Our results also exhibit superior physical stability in physical simulators, with at least a 40% improvement across all datasets, paving the way for future physics-based applications.

Open-vocabulary 3D object detection (OV-3Det) aims to generalize beyond the limited number of base categories labeled during the training phase. The biggest bottleneck is the scarcity of annotated 3D data, whereas 2D image datasets are abundant and richly annotated. Consequently, it is intuitive to leverage the wealth of annotations in 2D images to alleviate the inherent data scarcity in OV-3Det. In this paper, we push the task setup to its limits by exploring the potential of using solely 2D images to learn OV-3Det. The major challenges for this setup is the modality gap between training images and testing point clouds, which prevents effective integration of 2D knowledge into OV-3Det. To address this challenge, we propose a novel framework ImOV3D to leverage pseudo multimodal representation containing both images and point clouds (PC) to close the modality gap. The key of ImOV3D lies in flexible modality conversion where 2D images can be lifted into 3D using monocular depth estimation and can also be derived from 3D scenes through rendering. This allows unifying both training images and testing point clouds into a common image-PC representation, encompassing a wealth of 2D semantic information and also incorporating the depth and structural characteristics of 3D spatial data. We carefully conduct such conversion to minimize the domain gap between training and test cases. Extensive experiments on two benchmark datasets, SUNRGBD and ScanNet, show that ImOV3D significantly outperforms existing methods, even in the absence of ground truth 3D training data. With the inclusion of a minimal amount of real 3D data for fine-tuning, the performance also significantly surpasses previous state-of-the-art. Codes and pre-trained models are released on the https://github.com/yangtiming/ImOV3D.

Human motion capture from monocular videos has made significant progress in recent years. However, modern approaches often produce temporal artifacts, e.g. in form of jittery motion and struggle to achieve smooth and physically plausible motions. Explicitly integrating physics, in form of internal forces and exterior torques, helps alleviating these artifacts. Current state-of-the-art approaches make use of an automatic PD controller to predict torques and reaction forces in order to re-simulate the input kinematics, i.e. the joint angles of a predefined skeleton. However, due to imperfect physical models, these methods often require simplifying assumptions and extensive preprocessing of the input kinematics to achieve good performance. To this end, we propose a novel method to selectively incorporate the physics models with the kinematics observations in an online setting, inspired by a neural Kalman-filtering approach. We develop a control loop as a meta-PD controller to predict internal joint torques and external reaction forces, followed by a physics-based motion simulation. A recurrent neural network is introduced to realize a Kalman filter that attentively balances the kinematics input and simulated motion, resulting in an optimal-state dynamics prediction. We show that this filtering step is crucial to provide an online supervision that helps balancing the shortcoming of the respective input motions, thus being important for not only capturing accurate global motion trajectories but also producing physically plausible human poses. The proposed approach excels in the physics-based human pose estimation task and demonstrates the physical plausibility of the predictive dynamics, compared to state of the art. The code is available on https://github.com/cuongle1206/OSDCap.

Photographs captured in unstructured tourist environments frequently exhibit variable appearances and transient occlusions, challenging accurate scene reconstruction and inducing artifacts in novel view synthesis. Although prior approaches have integrated the Neural Radiance Field (NeRF) with additional learnable modules to handle the dynamic appearances and eliminate transient objects, their extensive training demands and slow rendering speeds limit practical deployments. Recently, 3D Gaussian Splatting (3DGS) has emerged as a promising alternative to NeRF, offering superior training and inference efficiency along with better rendering quality. This paper presents \textit{Wild-GS}, an innovative adaptation of 3DGS optimized for unconstrained photo collections while preserving its efficiency benefits. \textit{Wild-GS} determines the appearance of each 3D Gaussian by their inherent material attributes, global illumination and camera properties per image, and point-level local variance of reflectance. Unlike previous methods that model reference features in image space, \textit{Wild-GS} explicitly aligns the pixel appearance features to the corresponding local Gaussians by sampling the triplane extracted from the reference image. This novel design effectively transfers the high-frequency detailed appearance of the reference view to 3D space and significantly expedites the training process. Furthermore, 2D visibility maps and depth regularization are leveraged to mitigate the transient effects and constrain the geometry, respectively. Extensive experiments demonstrate that \textit{Wild-GS} achieves state-of-the-art rendering performance and the highest efficiency in both training and inference among all the existing techniques. The code can be accessed via: https://github.com/XuJiacong/Wild-GS

Recent advancements in State Space Models, notably Mamba, have demonstrated superior performance over the dominant Transformer models, particularly in reducing the computational complexity from quadratic to linear. Yet, difficulties in adapting Mamba from language to vision tasks arise due to the distinct characteristics of visual data, such as the spatial locality and adjacency within images and large variations in information granularity across visual tokens. Existing vision Mamba approaches either flatten tokens into sequences in a raster scan fashion, which breaks the local adjacency of images, or manually partition tokens into windows, which limits their long-range modeling and generalization capabilities. To address these limitations, we present a new vision Mamba model, coined QuadMamba, that effectively captures local dependencies of varying granularities via quadtree-based image partition and scan. Concretely, our lightweight quadtree-based scan module learns to preserve the 2D locality of spatial regions within learned window quadrants. The module estimates the locality score of each token from their features, before adaptively partitioning tokens into window quadrants. An omnidirectional window shifting scheme is also introduced to capture more intact and informative features across different local regions. To make the discretized quadtree partition end-to-end trainable, we further devise a sequence masking strategy based on Gumbel-Softmax and its straight-through gradient estimator. Extensive experiments demonstrate that QuadMamba achieves state-of-the-art performance in various vision tasks, including image classification, object detection, instance segmentation, and semantic segmentation. Our code and models will be released.

Color video snapshot compressive imaging (SCI) employs computational imaging techniques to capture multiple sequential video frames in a single Bayer-patterned measurement. With the increasing popularity of quad-Bayer pattern in mainstream smartphone cameras for capturing high-resolution videos, mobile photography has become more accessible to a wider audience. However, existing color video SCI reconstruction algorithms are designed based on the traditional Bayer pattern. When applied to videos captured by quad-Bayer cameras, these algorithms often result in color distortion and ineffective demosaicing, rendering them impractical for primary equipment. To address this challenge, we propose the MambaSCI method, which leverages the Mamba and UNet architectures for efficient reconstruction of quad-Bayer patterned color video SCI. To the best of our knowledge, our work presents the first algorithm for quad-Bayer patterned SCI reconstruction, and also the initial application of the Mamba model to this task. Specifically, we customize Residual-Mamba-Blocks, which residually connect the Spatial-Temporal Mamba (STMamba), Edge-Detail-Reconstruction (EDR) module, and Channel Attention (CA) module. Respectively, STMamba is used to model long-range spatial-temporal dependencies with linear complexity, EDR is for better edge-detail reconstruction, and CA is used to compensate for the missing channel information interaction in Mamba model. Experiments demonstrate that MambaSCI surpasses state-of-the-art methods with lower computational and memory costs. PyTorch style pseudo-code for the core modules is provided in the supplementary materials. Code is at https://github.com/PAN083/MambaSCI.

Web-scale visual entity recognition, the task of associating images with their corresponding entities within vast knowledge bases like Wikipedia, presents significant challenges due to the lack of clean, large-scale training data. In this paper, we propose a novel methodology to curate such a dataset, leveraging a multimodal large language model (LLM) for label verification, metadata generation, and rationale explanation. Instead of relying on the multimodal LLM to directly annotate data, which we found to be suboptimal, we prompt it to reason about potential candidate entity labels by accessing additional contextually relevant information (such as Wikipedia), resulting in more accurate annotations. We further use the multimodal LLM to enrich the dataset by generating question-answer pairs and a grounded fine-grained textual description (referred to as "rationale") that explains the connection between images and their assigned entities. Experiments demonstrate that models trained on this automatically curated data achieve state-of-the-art performance on web-scale visual entity recognition tasks (e.g. +6.9% improvement in OVEN entity task), underscoring the importance of high-quality training data in this domain.

Novel View Synthesis (NVS) and 3D generation have recently achieved prominent improvements. However, these works mainly focus on confined categories or synthetic 3D assets, which are discouraged from generalizing to challenging in-the-wild scenes and fail to be employed with 2D synthesis directly. Moreover, these methods heavily depended on camera poses, limiting their real-world applications. To overcome these issues, we propose MVInpainter, re-formulating the 3D editing as a multi-view 2D inpainting task. Specifically, MVInpainter partially inpaints multi-view images with the reference guidance rather than intractably generating an entirely novel view from scratch, which largely simplifies the difficulty of in-the-wild NVS and leverages unmasked clues instead of explicit pose conditions. To ensure cross-view consistency, MVInpainter is enhanced by video priors from motion components and appearance guidance from concatenated reference key\&value attention. Furthermore, MVInpainter incorporates slot attention to aggregate high-level optical flow features from unmasked regions to control the camera movement with pose-free training and inference. Sufficient scene-level experiments on both object-centric and forward-facing datasets verify the effectiveness of MVInpainter, including diverse tasks, such as multi-view object removal, synthesis, insertion, and replacement. The project page is https://ewrfcas.github.io/MVInpainter/.

The application of reinforcement learning in traffic signal control (TSC) has been extensively researched and yielded notable achievements. However, most existing works for TSC assume that traffic data from all surrounding intersections is fully and continuously available through sensors. In real-world applications, this assumption often fails due to sensor malfunctions or data loss, making TSC with missing data a critical challenge. To meet the needs of practical applications, we introduce DiffLight, a novel conditional diffusion model for TSC under data-missing scenarios in the offline setting. Specifically, we integrate two essential sub-tasks, i.e., traffic data imputation and decision-making, by leveraging a Partial Rewards Conditioned Diffusion (PRCD) model to prevent missing rewards from interfering with the learning process. Meanwhile, to effectively capture the spatial-temporal dependencies among intersections, we design a Spatial-Temporal transFormer (STFormer) architecture. In addition, we propose a Diffusion Communication Mechanism (DCM) to promote better communication and control performance under data-missing scenarios. Extensive experiments on five datasets with various data-missing scenarios demonstrate that DiffLight is an effective controller to address TSC with missing data. The code of DiffLight is released at https://github.com/lokol5579/DiffLight-release.

This paper is motivated by an interesting phenomenon: the performance of object detection lags behind that of instance segmentation (i.e., performance imbalance) when investigating the intermediate results from the beginning transformer decoder layer of MaskDINO (i.e., the SOTA model for joint detection and segmentation). This phenomenon inspires us to think about a question: will the performance imbalance at the beginning layer of transformer decoder constrain the upper bound of the final performance? With this question in mind, we further conduct qualitative and quantitative pre-experiments, which validate the negative impact of detection-segmentation imbalance issue on the model performance. To address this issue, this paper proposes DI-MaskDINO model, the core idea of which is to improve the final performance by alleviating the detection-segmentation imbalance. DI-MaskDINO is implemented by configuring our proposed De-Imbalance (DI) module and Balance-Aware Tokens Optimization (BATO) module to MaskDINO. DI is responsible for generating balance-aware query, and BATO uses the balance-aware query to guide the optimization of the initial feature tokens. The balance-aware query and optimized feature tokens are respectively taken as the Query and Key&Value of transformer decoder to perform joint object detection and instance segmentation. DI-MaskDINO outperforms existing joint object detection and instance segmentation models on COCO and BDD100K benchmarks, achieving +1.2 $AP^{box}$ and +0.9 $AP^{mask}$ improvements compared to SOTA joint detection and segmentation model MaskDINO. In addition, DI-MaskDINO also obtains +1.0 $AP^{box}$ improvement compared to SOTA object detection model DINO and +3.0 $AP^{mask}$ improvement compared to SOTA segmentation model Mask2Former.

With the scale of vision Transformer-based models continuing to grow, finetuning these large-scale pretrained models for new tasks has become increasingly parameter-intensive. Visual prompt tuning is introduced as a parameter-efficient finetuning (PEFT) method to this trend. Despite its successes, a notable research challenge persists within almost all PEFT approaches: significant performance degradation is observed when there is a substantial disparity between the datasets applied in pretraining and finetuning phases. To address this challenge, we draw inspiration from human visual cognition, and propose the Visual Fourier Prompt Tuning (VFPT) method as a general and effective solution for adapting large-scale transformer-based models. Our approach innovatively incorporates the Fast Fourier Transform into prompt embeddings and harmoniously considers both spatial and frequency domain information. Apart from its inherent simplicity and intuitiveness, VFPT exhibits superior performance across all datasets, offering a general solution to dataset challenges, irrespective of data disparities. Empirical results demonstrate that our approach outperforms current state-of-the-art baselines on two benchmarks, with low parameter usage (e.g., 0.57% of model parameters on VTAB-1k) and notable performance enhancements (e.g., 73.20% of mean accuracy on VTAB-1k). Our code is avaliable at https://github.com/runtsang/VFPT.

Low-shot object counters estimate the number of objects in an image using few or no annotated exemplars. Objects are localized by matching them to prototypes, which are constructed by unsupervised image-wide object appearance aggregation.Due to potentially diverse object appearances, the existing approaches often lead to overgeneralization and false positive detections.Furthermore, the best-performing methods train object localization by a surrogate loss, that predicts a unit Gaussian at each object center. This loss is sensitive to annotation error, hyperparameters and does not directly optimize the detection task, leading to suboptimal counts.We introduce GeCo, a novel low-shot counter that achieves accurate object detection, segmentation, and count estimation in a unified architecture.GeCo robustly generalizes the prototypes across objects appearances through a novel dense object query formulation. In addition, a novel counting loss is proposed, that directly optimizes the detection task and avoids the issues of the standard surrogate loss. GeCo surpasses the leading few-shot detection-based counters by $\sim$25\% in the total count MAE, achieves superior detection accuracy and sets a new solid state-of-the-art result across all low-shot counting setups. The code will be available on GitHub.

Polarimetric imaging is a challenging problem in the field of polarization-based vision, since setting a short exposure time reduces the signal-to-noise ratio, making the degree of polarization (DoP) and the angle of polarization (AoP) severely degenerated, while if setting a relatively long exposure time, the DoP and AoP would tend to be over-smoothed due to the frequently-occurring motion blur. This work proposes a polarimetric imaging framework that can produce clean and clear polarized snapshots by complementarily fusing a degraded pair of noisy and blurry ones. By adopting a neural network-based three-phase fusing scheme with specially-designed modules tailored to each phase, our framework can not only improve the image quality but also preserve the polarization properties. Experimental results show that our framework achieves state-of-the-art performance.

Existing methods for relightable view synthesis --- using a set of images of an object under unknown lighting to recover a 3D representation that can be rendered from novel viewpoints under a target illumination --- are based on inverse rendering, and attempt to disentangle the object geometry, materials, and lighting that explain the input images. Furthermore, this typically involves optimization through differentiable Monte Carlo rendering, which is brittle and computationally-expensive. In this work, we propose a simpler approach: we first relight each input image using an image diffusion model conditioned on target environment lighting and estimated object geometry. We then reconstruct a Neural Radiance Field (NeRF) with these relit images, from which we render novel views under the target lighting. We demonstrate that this strategy is surprisingly competitive and achieves state-of-the-art results on multiple relighting benchmarks. Please see our project page at illuminerf.github.io.

Different camera sensors have different noise patterns, and thus an image denoising model trained on one sensor often does not generalize well to a different sensor. One plausible solution is to collect a large dataset for each sensor for training or fine-tuning, which is inevitably time-consuming. To address this cross-domain challenge, we present a novel adaptive domain learning (ADL) scheme for cross-domain RAW image denoising by utilizing existing data from different sensors (source domain) plus a small amount of data from the new sensor (target domain). The ADL training scheme automatically removes the data in the source domain that are harmful to fine-tuning a model for the target domain (some data are harmful as adding them during training lowers the performance due to domain gaps). Also, we introduce a modulation module to adopt sensor-specific information (sensor type and ISO) to understand input data for image denoising. We conduct extensive experiments on public datasets with various smartphone and DSLR cameras, which show our proposed model outperforms prior work on cross-domain image denoising, given a small amount of image data from the target domain sensor.

3D Gaussian Splatting has shown fast and high-quality rendering results in static scenes by leveraging dense 3D prior and explicit representations. Unfortunately, the benefits of the prior and representation do not involve novel view synthesis for dynamic motions. Ironically, this is because the main barrier is the reliance on them, which requires increasing training and rendering times to account for dynamic motions. In this paper, we design Explicit 4D Gaussian Splatting (Ex4DGS).Our key idea is to firstly separate static and dynamic Gaussians during training, and to explicitly sample positions and rotations of the dynamic Gaussians at sparse timestamps. The sampled positions and rotations are then interpolated to represent both spatially and temporally continuous motions of objects in dynamic scenes as well as reducing computational cost. Additionally, we introduce a progressive training scheme and a point-backtracking technique that improves Ex4DGS's convergence. We initially train Ex4DGS using short timestamps and progressively extend timestamps, which makes it work well with a few point clouds. The point-backtracking is used to quantify the cumulative error of each Gaussian over time, enabling the detection and removal of erroneous Gaussians in dynamic scenes. Comprehensive experiments on various scenes demonstrate the state-of-the-art rendering quality from our method, achieving fast rendering of 62 fps on a single 2080Ti GPU.

Recently, Gaussian splatting has received more and more attention in the field of static scene rendering. Due to the low computational overhead and inherent flexibility of explicit representations, plane-based explicit methods are popular ways to predict deformations for Gaussian-based dynamic scene rendering models. However, plane-based methods rely on the inappropriate low-rank assumption and excessively decompose the space-time 4D encoding, resulting in overmuch feature overlap and unsatisfactory rendering quality. To tackle these problems, we propose Grid4D, a dynamic scene rendering model based on Gaussian splatting and employing a novel explicit encoding method for the 4D input through the hash encoding. Different from plane-based explicit representations, we decompose the 4D encoding into one spatial and three temporal 3D hash encodings without the low-rank assumption. Additionally, we design a novel attention module that generates the attention scores in a directional range to aggregate the spatial and temporal features. The directional attention enables Grid4D to more accurately fit the diverse deformations across distinct scene components based on the spatial encoded features. Moreover, to mitigate the inherent lack of smoothness in explicit representation methods, we introduce a smooth regularization term that keeps our model from the chaos of deformation prediction. Our experiments demonstrate that Grid4D significantly outperforms the state-of-the-art models in visual quality and rendering speed.

One key challenge to video restoration is to model the transition dynamics of video frames governed by motion. In this work, we propose Turtle to learn the truncated causal history model for efficient and high-performing video restoration. Unlike traditional methods that process a range of contextual frames in parallel, Turtle enhances efficiency by storing and summarizing a truncated history of the input frame latent representation into an evolving historical state. This is achieved through a sophisticated similarity-based retrieval mechanism that implicitly accounts for inter-frame motion and alignment. The causal design in Turtle enables recurrence in inference through state-memorized historical features while allowing parallel training by sampling truncated video clips. We report new state-of-the-art results on a multitude of video restoration benchmark tasks, including video desnowing, nighttime video deraining, video raindrops and rain streak removal, video super-resolution, real-world and synthetic video deblurring, and blind video denoising while reducing the computational cost compared to existing best contextual methods on all these tasks.

Occupancy prediction, aiming at predicting the occupancy status within voxelized 3D environment, is quickly gaining momentum within the autonomous driving community. Mainstream occupancy prediction works first discretize the 3D environment into voxels, then perform classification on such dense grids. However, inspection on sample data reveals that the vast majority of voxels is unoccupied. Performing classification on these empty voxels demands suboptimal computation resource allocation, and reducing such empty voxels necessitates complex algorithm designs. To this end, we present a novel perspective on the occupancy prediction task: formulating it as a streamlined set prediction paradigm without the need for explicit space modeling or complex sparsification procedures. Our proposed framework, called OPUS, utilizes a transformer encoder-decoder architecture to simultaneously predict occupied locations and classes using a set of learnable queries. Firstly, we employ the Chamfer distance loss to scale the set-to-set comparison problem to unprecedented magnitudes, making training such model end-to-end a reality. Subsequently, semantic classes are adaptively assigned using nearest neighbor search based on the learned locations. In addition, OPUS incorporates a suite of non-trivial strategies to enhance model performance, including coarse-to-fine learning, consistent point sampling, and adaptive re-weighting, etc. Finally, compared with current state-of-the-art methods, our lightest model achieves superior RayIoU on the Occ3D-nuScenes dataset at near 2x FPS, while our heaviest model surpasses previous best results by 6.1 RayIoU.

Motion modeling is critical in flow-based Video Frame Interpolation (VFI). Existing paradigms either consider linear combinations of bidirectional flows or directly predict bilateral flows for given timestamps without exploring favorable motion priors, thus lacking the capability of effectively modeling spatiotemporal dynamics in real-world videos. To address this limitation, in this study, we introduce Generalizable Implicit Motion Modeling (GIMM), a novel and effective approach to motion modeling for VFI. Specifically, to enable GIMM as an effective motion modeling paradigm, we design a motion encoding pipeline to model spatiotemporal motion latent from bidirectional flows extracted from pre-trained flow estimators, effectively representing input-specific motion priors. Then, we implicitly predict arbitrary-timestep optical flows within two adjacent input frames via an adaptive coordinate-based neural network, with spatiotemporal coordinates and motion latent as inputs. Our GIMM can be easily integrated with existing flow-based VFI works by supplying accurately modeled motion. We show that GIMM performs better than the current state of the art on standard VFI benchmarks.

Consistent depth estimation across diverse scenes and sensors is a crucial challenge in computer vision, especially when deploying machine learning models in the real world. Traditional methods depend heavily on extensive pixel-wise labeled data, which is costly and labor-intensive to acquire, and frequently have difficulty in scale issues on various depth sensors. In response, we define Universal Depth Completion (UniDC) problem. We also present a baseline architecture, a simple yet effective approach tailored to estimate scene depth across a wide range of sensors and environments using minimal labeled data. Our approach addresses two primary challenges: generalizable knowledge of unseen scene configurations and strong adaptation to arbitrary depth sensors with various specifications. To enhance versatility in the wild, we utilize a foundation model for monocular depth estimation that provides a comprehensive understanding of 3D structures in scenes. Additionally, for fast adaptation to off-the-shelf sensors, we generate a pixel-wise affinity map based on the knowledge from the foundation model. We then adjust depth information from arbitrary sensors to the monocular depth along with the constructed affinity. Furthermore, to boost up both the adaptability and generality, we embed the learned features into hyperbolic space, which builds implicit hierarchical structures of 3D data from fewer examples. Extensive experiments demonstrate the proposed method's superior generalization capabilities for UniDC problem over state-of-the-art depth completion. Source code is publicly available at https://github.com/JinhwiPark/UniDC.

Convolutions (Convs) and multi-head self-attentions (MHSAs) are typically considered alternatives to each other for building vision backbones. Although some works try to integrate both, they apply the two operators simultaneously at the finest pixel granularity. With Convs responsible for per-pixel feature extraction already, the question is whether we still need to include the heavy MHSAs at such a fine-grained level. In fact, this is the root cause of the scalability issue w.r.t. the input resolution for vision transformers. To address this important problem, we propose in this work to use MSHAs and Convs in parallel \textbf{at different granularity levels} instead. Specifically, in each layer, we use two different ways to represent an image: a fine-grained regular grid and a coarse-grained set of semantic slots. We apply different operations to these two representations: Convs to the grid for local features, and MHSAs to the slots for global features. A pair of fully differentiable soft clustering and dispatching modules is introduced to bridge the grid and set representations, thus enabling local-global fusion. Through extensive experiments on various vision tasks, we empirically verify the potential of the proposed integration scheme, named \textit{GLMix}: by offloading the burden of fine-grained features to light-weight Convs, it is sufficient to use MHSAs in a few (e.g., 64) semantic slots to match the performance of recent state-of-the-art backbones, while being more efficient. Our visualization results also demonstrate that the soft clustering module produces a meaningful semantic grouping effect with only IN1k classification supervision, which may induce better interpretability and inspire new weakly-supervised semantic segmentation approaches. Code will be available at \url{https://github.com/rayleizhu/GLMix}.

Capturing and maintaining geometric interactions among different body parts is crucial for successful motion retargeting in skinned characters. Existing approaches often overlook body geometries or add a geometry correction stage after skeletal motion retargeting. This results in conflicts between skeleton interaction and geometry correction, leading to issues such as jittery, interpenetration, and contact mismatches. To address these challenges, we introduce a new retargeting framework, MeshRet, which directly models the dense geometric interactions in motion retargeting. Initially, we establish dense mesh correspondences between characters using semantically consistent sensors (SCS), effective across diverse mesh topologies. Subsequently, we develop a novel spatio-temporal representation called the dense mesh interaction (DMI) field. This field, a collection of interacting SCS feature vectors, skillfully captures both contact and non-contact interactions between body geometries. By aligning the DMI field during retargeting, MeshRet not only preserves motion semantics but also prevents self-interpenetration and ensures contact preservation. Extensive experiments on the public Mixamo dataset and our newly-collected ScanRet dataset demonstrate that MeshRet achieves state-of-the-art performance. Code available at https://github.com/abcyzj/MeshRet.

Data valuation has emerged as a powerful framework for quantifying each datum's contribution to the training of a machine learning model. However, it is crucial to recognize that the quality of cells within a single data point can vary greatly in practice. For example, even in the case of an abnormal data point, not all cells are necessarily noisy. The single scalar score assigned by existing data valuation methods blurs the distinction between noisy and clean cells of a data point, making it challenging to interpret the data values. In this paper, we propose 2D-OOB, an out-of-bag estimation framework for jointly determining helpful (or detrimental) samples as well as the particular cells that drive them. Our comprehensive experiments demonstrate that 2D-OOB achieves state-of-the-art performance across multiple use cases while being exponentially faster. Specifically, 2D-OOB shows promising results in detecting and rectifying fine-grained outliers at the cell level, and localizing backdoor triggers in data poisoning attacks.

Modern vision models are trained on very large noisy datasets. While these models acquire strong capabilities, they may not follow the user's intent to output the desired results in certain aspects, e.g., visual aesthetic, preferred style, and responsibility. In this paper, we target the realm of visual aesthetics and aim to align vision models with human aesthetic standards in a retrieval system. Advanced retrieval systems usually adopt a cascade of aesthetic models as re-rankers or filters, which are limited to low-level features like saturation and perform poorly when stylistic, cultural or knowledge contexts are involved. We find that utilizing the reasoning ability of large language models (LLMs) to rephrase the search query and extend the aesthetic expectations can make up for this shortcoming. Based on the above findings, we propose a preference-based reinforcement learning method that fine-tunes the vision models to distill the knowledge from both LLMs reasoning and the aesthetic models to better align the vision models with human aesthetics. Meanwhile, with rare benchmarks designed for evaluating retrieval systems, we leverage large multi-modality model (LMM) to evaluate the aesthetic performance with their strong abilities. As aesthetic assessment is one of the most subjective tasks, to validate the robustness of LMM, we further propose a novel dataset named HPIR to benchmark the alignment with human aesthetics. Experiments demonstrate that our method significantly enhances the aesthetic behaviors of the vision models, under several metrics. We believe the proposed algorithm can be a general practice for aligning vision models with human values.

Advanced diffusion models (DMs) perform impressively in image super-resolution (SR), but the high memory and computational costs hinder their deployment. Binarization, an ultra-compression algorithm, offers the potential for effectively accelerating DMs. Nonetheless, due to the model structure and the multi-step iterative attribute of DMs, existing binarization methods result in significant performance degradation. In this paper, we introduce a novel binarized diffusion model, BI-DiffSR, for image SR. First, for the model structure, we design a UNet architecture optimized for binarization. We propose the consistent-pixel-downsample (CP-Down) and consistent-pixel-upsample (CP-Up) to maintain dimension consistent and facilitate the full-precision information transfer. Meanwhile, we design the channel-shuffle-fusion (CS-Fusion) to enhance feature fusion in skip connection. Second, for the activation difference across timestep, we design the timestep-aware redistribution (TaR) and activation function (TaA). The TaR and TaA dynamically adjust the distribution of activations based on different timesteps, improving the flexibility and representation alability of the binarized module. Comprehensive experiments demonstrate that our BI-DiffSR outperforms existing binarization methods. Code is released at: https://github.com/zhengchen1999/BI-DiffSR.

This paper investigates the 3D domain generalization (3DDG) ability of large 3D models based on prevalent prompt learning. Recent works demonstrate the performances of 3D point cloud recognition can be boosted remarkably by parameter-efficient prompt tuning. However, we observe that the improvement on downstream tasks comes at the expense of a severe drop in 3D domain generalization. To resolve this challenge, we present a comprehensive regulation framework that allows the learnable prompts to actively interact with the well-learned general knowledge in large 3D models to maintain good generalization. Specifically, the proposed framework imposes multiple explicit constraints on the prompt learning trajectory by maximizing the mutual agreement between task-specific predictions and task-agnostic knowledge. We design the regulation framework as a plug-and-play module to embed into existing representative large 3D models. Surprisingly, our method not only realizes consistently increasing generalization ability but also enhances task-specific 3D recognition performances across various 3DDG benchmarks by a clear margin. Considering the lack of study and evaluation on 3DDG, we also create three new benchmarks, namely base-to-new, cross-dataset and few-shot generalization benchmarks, to enrich the field and inspire future research. Code and benchmarks are available at \url{https://github.com/auniquesun/Point-PRC}.

Recent research on fine-tuning vision-language models has demonstrated impressive performance in various downstream tasks. However, the challenge of obtaining accurately labeled data in real-world applications poses a significant obstacle during the fine-tuning process. To address this challenge, this paper presents a Denoising Fine-Tuning framework, called DeFT, for adapting vision-language models. DeFT utilizes the robust alignment of textual and visual features pre-trained on millions of auxiliary image-text pairs to sieve out noisy labels. The proposed framework establishes a noisy label detector by learning positive and negative textual prompts for each class. The positive prompt seeks to reveal distinctive features of the class, while the negative prompt serves as a learnable threshold for separating clean and noisy samples. We employ parameter-efficient fine-tuning for the adaptation of a pre-trained visual encoder to promote its alignment with the learned textual prompts. As a general framework, DeFT can seamlessly fine-tune many pre-trained models to downstream tasks by utilizing carefully selected clean samples. Experimental results on seven synthetic and real-world noisy datasets validate the effectiveness of DeFT in both noisy label detection and image classification. Our source code can be found in the supplementary material.

Accuracy is a commonly adopted performance metric in various classification tasks, which measures the proportion of correctly classified samples among all samples. It assumes equal importance for all classes, hence equal severity for misclassifications. However, in the task of emotional classification, due to the psychological similarities between emotions, misclassifying a certain emotion into one class may be more severe than another, e.g., misclassifying 'excitement' as 'anger' apparently is more severe than as 'awe'. Albeit high meaningful for many applications, metrics capable of measuring these cases of misclassifications in visual emotion recognition tasks have yet to be explored. In this paper, based on Mikel's emotion wheel from psychology, we propose a novel approach for evaluating the performance in visual emotion recognition, which takes into account the distance on the emotion wheel between different emotions to mimic the psychological nuances of emotions. Experimental results in semi-supervised learning on emotion recognition and user study have shown that our proposed metrics is more effective than the accuracy to assess the performance and conforms to the cognitive laws of human emotions. The code is available at https://github.com/ZhaoChenxi-nku/ECC.

Despite huge progress in skeleton-based action recognition, its generalizability to different domains remains a challenging issue. In this paper, to solve the skeleton action generalization problem, we present a recover-and-resample augmentation framework based on a novel complete action prior. We observe that human daily actions are confronted with temporal mismatch across different datasets, as they are usually partial observations of their complete action sequences. By recovering complete actions and resampling from these full sequences, we can generate strong augmentations for unseen domains. At the same time, we discover the nature of general action completeness within large datasets, indicated by the per-frame diversity over time. This allows us to exploit two assets of transferable knowledge that can be shared across action samples and be helpful for action completion: boundary poses for determining the action start, and linear temporal transforms for capturing global action patterns. Therefore, we formulate the recovering stage as a two-step stochastic action completion with boundary pose-conditioned extrapolation followed by smooth linear transforms. Both the boundary poses and linear transforms can be efficiently learned from the whole dataset via clustering. We validate our approach on a cross-dataset setting with three skeleton action datasets, outperforming other domain generalization approaches by a considerable margin.

Social relation reasoning aims to identify relation categories such as friends, spouses, and colleagues from images. While current methods adopt the paradigm of training a dedicated network end-to-end using labeled image data, they are limited in terms of generalizability and interpretability. To address these issues, we first present a simple yet well-crafted framework named SocialGPT, which combines the perception capability of Vision Foundation Models (VFMs) and the reasoning capability of Large Language Models (LLMs) within a modular framework, providing a strong baseline for social relation recognition. Specifically, we instruct VFMs to translate image content into a textual social story, and then utilize LLMs for text-based reasoning. SocialGPT introduces systematic design principles to adapt VFMs and LLMs separately and bridge their gaps. Without additional model training, it achieves competitive zero-shot results on two databases while offering interpretable answers, as LLMs can generate language-based explanations for the decisions. The manual prompt design process for LLMs at the reasoning phase is tedious and an automated prompt optimization method is desired. As we essentially convert a visual classification task into a generative task of LLMs, automatic prompt optimization encounters a unique long prompt optimization issue. To address this issue, we further propose the Greedy Segment Prompt Optimization (GSPO), which performs a greedy search by utilizing gradient information at the segment level. Experimental results show that GSPO significantly improves performance, and our method also generalizes to different image styles. The code is available at https://github.com/Mengzibin/SocialGPT.

Recent advances in text-to-image models have enabled high-quality personalized image synthesis based on user-provided concepts with flexible textual control. In this work, we analyze the limitations of two primary techniques in text-to-image personalization: Textual Inversion and DreamBooth. When integrating the learned concept into new prompts, Textual Inversion tends to overfit the concept, while DreamBooth often overlooks it. We attribute these issues to the incorrect learning of the embedding alignment for the concept. To address this, we introduce AttnDreamBooth, a novel approach that separately learns the embedding alignment, the attention map, and the subject identity across different training stages. We also introduce a cross-attention map regularization term to enhance the learning of the attention map. Our method demonstrates significant improvements in identity preservation and text alignment compared to the baseline methods.

Owing to advancements in image synthesis techniques, stylization methodologies for large models have garnered remarkable outcomes. However, when it comes to processing facial images, the outcomes frequently fall short of expectations. Facial stylization is predominantly challenged by two significant hurdles. Firstly, obtaining a large dataset of high-quality stylized images is difficult. The scarcity and diversity of artistic styles make it impractical to compile comprehensive datasets for each style. Secondly, while many methods can transfer colors and strokes from style images, these elements alone cannot fully capture a specific style, which encompasses both concrete and abstract visual elements. Additionally, facial stylization often alters the visual features of the face, making it challenging to balance these changes with the need to retain facial information. To address these issues, we propose a novel method called ACFun, which uses only one style image and one facial image for facial stylization. ACFun comprises an Abstract Fusion Module (AFun) and a Concrete Fusion Module (CFun), which separately learn the abstract and concrete features of the style and face. We also design a Face and Style Imagery Alignment Loss to align the style image with the face image in the latent space. Finally, we generate styled facial images from noise directly to complete the facial stylization task. Experiments show that our method outperforms others in facial stylization, producing highly artistic and visually pleasing results.

The performance of 3D object detection in large outdoor point clouds deteriorates significantly in an unseen environment due to the inter-domain gap. To address these challenges, most existing methods for domain adaptation harness self-training schemes and attempt to bridge the gap by focusing on a single factor that causes the inter-domain gap, such as objects' sizes, shapes, and foreground density variation. However, the resulting adaptations suggest that there is still a substantial inter-domain gap left to be minimized. We argue that this is due to two limitations: 1) Biased pseudo-label collection from self-training. 2) Multiple factors jointly contributing to how the object is perceived in the unseen target domain. In this work, we propose a grouping-exploration strategy framework, Group Explorer Domain Adaptation ($\textbf{GroupEXP-DA}$), to addresses those two issues. Specifically, our grouping divides the available label sets into multiple clusters and ensures all of them have equal learning attention with the group-equivariant spatial feature, avoiding dominant types of objects causing imbalance problems. Moreover, grouping learns to divide objects by considering inherent factors in a data-driven manner, without considering each factor separately as existing works. On top of the group-equivariant spatial feature that selectively detects objects similar to the input group, we additionally introduce an explorative group update strategy that reduces the false negative detection in the target domain, further reducing the inter-domain gap. During inference, only the learned group features are necessary for making the group-equivariant spatial feature, placing our method as a simple add-on that can be applicable to most existing detectors. We show how each module contributes to substantially bridging the inter-domain gaps compared to existing works across large urban outdoor datasets such as NuScenes, Waymo, and KITTI.

Deep neural networks have evolved as the leading approach in 3D medical image segmentation due to their outstanding performance. However, the ever-increasing model size and computational cost of deep neural networks have become the primary barriers to deploying them on real-world, resource-limited hardware. To achieve both segmentation accuracy and efficiency, we propose a 3D medical image segmentation model called Efficient to Efficient Network (E2ENet), which incorporates two parametrically and computationally efficient designs. i. Dynamic sparse feature fusion (DSFF) mechanism: it adaptively learns to fuse informative multi-scale features while reducing redundancy. ii. Restricted depth-shift in 3D convolution: it leverages the 3D spatial information while keeping the model and computational complexity as 2D-based methods. We conduct extensive experiments on AMOS, Brain Tumor Segmentation and BTCV Challenge, demonstrating that E2ENet consistently achieves a superior trade-off between accuracy and efficiency than prior arts across various resource constraints. %In particular, with a single model and single scale, E2ENet achieves comparable accuracy on the large-scale challenge AMOS-CT, while saving over 69% parameter count and 27% FLOPs in the inference phase, compared with the previousbest-performing method. Our code has been made available at: https://github.com/boqian333/E2ENet-Medical.

Many few-shot segmentation (FSS) methods use cross attention to fuse support foreground (FG) into query features, regardless of the quadratic complexity. A recent advance Mamba can also well capture intra-sequence dependencies, yet the complexity is only linear. Hence, we aim to devise a cross (attention-like) Mamba to capture inter-sequence dependencies for FSS. A simple idea is to scan on support features to selectively compress them into the hidden state, which is then used as the initial hidden state to sequentially scan query features. Nevertheless, it suffers from (1) support forgetting issue: query features will also gradually be compressed when scanning on them, so the support features in hidden state keep reducing, and many query pixels cannot fuse sufficient support features; (2) intra-class gap issue: query FG is essentially more similar to itself rather than to support FG, i.e., query may prefer not to fuse support features but their own ones from the hidden state, yet the success of FSS relies on the effective use of support information. To tackle them, we design a hybrid Mamba network (HMNet), including (1) a support recapped Mamba to periodically recap the support features when scanning query, so the hidden state can always contain rich support information; (2) a query intercepted Mamba to forbid the mutual interactions among query pixels, and encourage them to fuse more support features from the hidden state. Consequently, the support information is better utilized, leading to better performance. Extensive experiments have been conducted on two public benchmarks, showing the superiority of HMNet. The code is available at https://github.com/Sam1224/HMNet.

In this paper, we approach an overlooked yet critical task Graph2Image: generating images from multimodal attributed graphs (MMAGs). This task poses significant challenges due to the explosion in graph size, dependencies among graph entities, and the need for controllability in graph conditions. To address these challenges, we propose a graph context-conditioned diffusion model called InstructG2I. InstructG2I first exploits the graph structure and multimodal information to conduct informative neighbor sampling by combining personalized page rank and re-ranking based on vision-language features. Then, a graph QFormer encoder adaptively encodes the graph nodes into an auxiliary set of graph prompts to guide the denoising process of diffusion. Finally, we propose graph classifier-free guidance, enabling controllable generation by varying the strength of graph guidance and multiple connected edges to a node. Extensive experiments conducted on three datasets from different domains demonstrate the effectiveness and controllability of our approach. The code is available at https://github.com/PeterGriffinJin/InstructG2I.

Recent advancements in generative models have highlighted the crucial role of image tokenization in the efficient synthesis of high-resolution images. Tokenization, which transforms images into latent representations, reduces computational demands compared to directly processing pixels and enhances the effectiveness and efficiency of the generation process. Prior methods, such as VQGAN, typically utilize 2D latent grids with fixed downsampling factors. However, these 2D tokenizations face challenges in managing the inherent redundancies present in images, where adjacent regions frequently display similarities. To overcome this issue, we introduce Transformer-based 1-Dimensional Tokenizer (TiTok), an innovative approach that tokenizes images into 1D latent sequences. TiTok provides a more compact latent representation, yielding substantially more efficient and effective representations than conventional techniques. For example, a 256 × 256 × 3 image can be reduced to just 32 discrete tokens, a significant reduction from the 256 or 1024 tokens obtained by prior methods. Despite its compact nature, TiTok achieves competitive performance to state-of-the-art approaches. Specifically, using the same generator framework, TiTok attains 1.97 gFID, outperforming MaskGIT baseline significantly by 4.21 at ImageNet 256 × 256 benchmark. The advantages of TiTok become even more significant when it comes to higher resolution. At ImageNet 512 × 512 benchmark, TiTok not only outperforms state-of-the-art diffusion model DiT-XL/2 (gFID 2.74 vs. 3.04), but also reduces the image tokens by 64×, leading to 410× faster generation process. Our best-performing variant can significantly surpasses DiT-XL/2 (gFID 2.13 vs. 3.04) while still generating high-quality samples 74× faster. Codes and models are available at https://github.com/bytedance/1d-tokenizer

Diffusion models have emerged as a powerful tool for generating high-quality images from textual descriptions. Despite their successes, these models often exhibit limited diversity in the sampled images, particularly when sampling with a high classifier-free guidance weight. To address this issue, we present Kaleido, a novel approach that enhances the diversity of samples by incorporating autoregressive latent priors. Kaleido integrates an autoregressive language model that encodes the original caption and generates latent variables, serving as abstract and intermediary representations for guiding and facilitating the image generation process.In this paper, we explore a variety of discrete latent representations, including textual descriptions, detection bounding boxes, object blobs, and visual tokens. These representations diversify and enrich the input conditions to the diffusion models, enabling more diverse outputs.Our experimental results demonstrate that Kaleido effectively broadens the diversity of the generated image samples from a given textual description while maintaining high image quality. Furthermore, we show that Kaleido adheres closely to the guidance provided by the generated latent variables, demonstrating its capability to effectively control and direct the image generation process.

In the realm of image quantization exemplified by VQGAN, the process encodes images into discrete tokens drawn from a codebook with a predefined size. Recent advancements, particularly with LLAMA 3, reveal that enlarging the codebook significantly enhances model performance. However, VQGAN and its derivatives, such as VQGAN-FC (Factorized Codes) and VQGAN-EMA, continue to grapple with challenges related to expanding the codebook size and enhancing codebook utilization. For instance, VQGAN-FC is restricted to learning a codebook with a maximum size of 16,384, maintaining a typically low utilization rate of less than 12% on ImageNet. In this work, we propose a novel image quantization model named VQGAN-LC (Large Codebook), which extends the codebook size to 100,000, achieving an utilization rate exceeding 99%. Unlike previous methods that optimize each codebook entry, our approach begins with a codebook initialized with 100,000 features extracted by a pre-trained vision encoder. Optimization then focuses on training a projector that aligns the entire codebook with the feature distributions of the encoder in VQGAN-LC. We demonstrate the superior performance of our model over its counterparts across a variety of tasks, including image reconstruction, image classification, auto-regressive image generation using GPT, and image creation with diffusion- and flow-based generative models.

Recently, token-based generation approaches have demonstrated their effectiveness in synthesizing visual content. As a representative example, non-autoregressive Transformers (NATs) can generate decent-quality images in just a few steps. NATs perform generation in a progressive manner, where the latent tokens of a resulting image are incrementally revealed step-by-step. At each step, the unrevealed image regions are padded with [MASK] tokens and inferred by NAT, with the most reliable predictions preserved as newly revealed, visible tokens. In this paper, we delve into understanding the mechanisms behind the effectiveness of NATs and uncover two important interaction patterns that naturally emerge from NAT’s paradigm: Spatially (within a step), although [MASK] and visible tokens are processed uniformly by NATs, the interactions between them are highly asymmetric. In specific, [MASK] tokens mainly gather information for decoding. On the contrary, visible tokens tend to primarily provide information, and their deep representations can be built only upon themselves. Temporally (across steps), the interactions between adjacent generation steps mostly concentrate on updating the representations of a few critical tokens, while the computation for the majority of tokens is generally repetitive. Driven by these findings, we propose EfficientNAT (ENAT), a NAT model that explicitly encourages these critical interactions inherent in NATs. At the spatial level, we disentangle the computations of visible and [MASK] tokens by encoding visible tokens independently, while decoding [MASK] tokens conditioned on the fully encoded visible tokens. At the temporal level, we prioritize the computation of the critical tokens at each step, while maximally reusing previously computed token representations to supplement necessary information. ENAT improves the performance of NATs notably with significantly reduced computational cost. Experiments on ImageNet-256 2 & 512 2 and MS-COCO validate the effectiveness of ENAT. Code and pre-trained models will be released at https://github.com/LeapLabTHU/ENAT.

Diffusion models are capable of generating photo-realistic images that combine elements which do not appear together in natural images, demonstrating their ability to compositionally generalize. Nonetheless, the precise mechanism of compositionality and how it is acquired through training remains elusive. Here, we consider a highly reduced setting to examine whether diffusion models learn semantically meaningful and fully factorized representations of composable features. We performed extensive controlled experiments on conditional DDPMs trained to generate various forms of 2D Gaussian data. We demonstrate that the models learn factorized, semi-continuous manifold representations that are orthogonal in underlying continuous latent features of independent variations but are not aligned for different values of the same feature. With such representations, models demonstrate superior compositionality but have limited ability to interpolate over unseen values of a given feature. Our experimental results further demonstrate that diffusion models can attain compositionality with a small amount of compositional examples, suggesting a novel way to train DDPMs. Finally, we connect manifold formation in diffusion models to percolation theory in physics, thereby offering insights into the sudden onset of factorized representation learning. Our thorough toy experiments thus contribute a deeper understanding of how diffusion models capture compositional structure in data, paving the way for future research aimed at enhancing factorization and compositional generalization in generative models for real-world applications.

Customizing diffusion models to generate identity-preserving images from user-provided reference images is an intriguing new problem. The prevalent approaches typically require training on extensive domain-specific images to achieve identity preservation, which lacks flexibility across different use cases. To address this issue, we exploit classifier guidance, a training-free technique that steers diffusion models using an existing classifier, for personalized image generation. Our study shows that based on a recent rectified flow framework, the major limitation of vanilla classifier guidance in requiring a special classifier can be resolved with a simple fixed-point solution, allowing flexible personalization with off-the-shelf image discriminators. Moreover, its solving procedure proves to be stable when anchored to a reference flow trajectory, with a convergence guarantee. The derived method is implemented on rectified flow with different off-the-shelf image discriminators, delivering advantageous personalization results for human faces, live subjects, and certain objects. Code is available at https://github.com/feifeiobama/RectifID.

Conditional diffusion models have shown remarkable success in visual content generation, producing high-quality samples across various domains, largely due to classifier-free guidance (CFG). Recent attempts to extend guidance to unconditional models have relied on heuristic techniques, resulting in suboptimal generation quality and unintended effects. In this work, we propose Smoothed Energy Guidance (SEG), a novel training- and condition-free approach that leverages the energy-based perspective of the self-attention mechanism to enhance image generation. By defining the energy of self-attention, we introduce a method to reduce the curvature of the energy landscape of attention and use the output as the unconditional prediction. Practically, we control the curvature of the energy landscape by adjusting the Gaussian kernel parameter while keeping the guidance scale parameter fixed. Additionally, we present a query blurring method that is equivalent to blurring the entire attention weights without incurring quadratic complexity in the number of tokens. In our experiments, SEG achieves a Pareto improvement in both quality and the reduction of side effects. The code is available at https://github.com/SusungHong/SEG-SDXL.

In this work, we introduce Pixelsmith, a zero-shot text-to-image generative framework to sample images at higher resolutions with a single GPU. We are the first to show that it is possible to scale the output of a pre-trained diffusion model by a factor of 1000, opening the road to gigapixel image generation at no extra cost. Our cascading method uses the image generated at the lowest resolution as baseline to sample at higher resolutions. For the guidance, we introduce the Slider, a mechanism that fuses the overall structure contained in the first-generated image with enhanced fine details. At each inference step, we denoise patches rather than the entire latent space, minimizing memory demands so that a single GPU can handle the process, regardless of the image's resolution. Our experimental results show that this method not only achieves higher quality and diversity compared to existing techniques but also reduces sampling time and ablation artifacts.

The emerging vision foundation model (VFM) has inherited the ability to generalize to unseen images.Nevertheless, the key challenge of domain-generalized semantic segmentation (DGSS) lies in the domain gap attributed to the cross-domain styles, i.e., the variance of urban landscape and environment dependencies.Hence, maintaining the style-invariant property with varying domain styles becomes the key bottleneck in harnessing VFM for DGSS. The frequency space after Haar wavelet transformation provides a feasible way to decouple the style information from the domain-invariant content, since the content and style information are retained in the low- and high- frequency components of the space, respectively. To this end, we propose a novel Frequency-Adapted (FADA) learning scheme to advance the frontier.Its overall idea is to separately tackle the content and style information by frequency tokens throughout the learning process.Particularly, the proposed FADA consists of two branches, i.e., low- and high- frequency branches. The former one is able to stabilize the scene content, while the latter one learns the scene styles and eliminates its impact to DGSS. Experiments conducted on various DGSS settings show the state-of-the-art performance of our FADA and its versatility to a variety of VFMs.Source code is available at \url{https://github.com/BiQiWHU/FADA}.

Large-scale, pre-trained neural networks have demonstrated strong capabilities in various tasks, including zero-shot image segmentation. To identify concrete objects in complex scenes, humans instinctively rely on deictic descriptions in natural language, i.e., referring to something depending on the context such as "The object that is on the desk and behind the cup.". However, deep learning approaches cannot reliably interpret such deictic representations due to their lack of reasoning capabilities in complex scenarios. To remedy this issue, we propose DeiSAM — a combination of large pre-trained neural networks with differentiable logic reasoners — for deictic promptable segmentation. Given a complex, textual segmentation description, DeiSAM leverages Large Language Models (LLMs) to generate first-order logic rules and performs differentiable forward reasoning on generated scene graphs. Subsequently, DeiSAM segments objects by matching them to the logically inferred image regions. As part of our evaluation, we propose the Deictic Visual Genome (DeiVG) dataset, containing paired visual input and complex, deictic textual prompts. Our empirical results demonstrate that DeiSAM is a substantial improvement over purely data-driven baselines for deictic promptable segmentation.

As the deep integration of machine learning and intelligent education, Computerized Adaptive Testing (CAT) has received more and more research attention. Compared to traditional paper-and-pencil tests, CAT can deliver both personalized and interactive assessments by automatically adjusting testing questions according to the performance of students during the test process. Therefore, CAT has been recognized as an efficient testing methodology capable of accurately estimating a student’s ability with a minimal number of questions, leading to its widespread adoption in mainstream selective exams such as the GMAT and GRE. However, just improving the accuracy of ability estimation is far from satisfactory in the real-world scenarios, since an accurate ranking of students is usually more important (e.g., in high-stakes exams). Considering the shortage of existing CAT solutions in student ranking, this paper emphasizes the importance of aligning test outcomes (student ranks) with the true underlying abilities of students. Along this line, different from the conventional independent testing paradigm among students, we propose a novel collaborative framework, Collaborative Computerized Adaptive Testing (CCAT), that leverages inter-student information to enhance student ranking. By using collaborative students as anchors to assist in ranking test-takers, CCAT can give both theoretical guarantees and experimental validation for ensuring ranking consistency.

Accurately restoring topology is both challenging and crucial in tubular structure extraction tasks, such as blood vessel segmentation and road network extraction. Diverging from traditional approaches based on pixel-level classification, our proposed method, named GraphMorph, focuses on branch-level features of tubular structures to achieve more topologically accurate predictions. GraphMorph comprises two main components: a Graph Decoder and a Morph Module. Utilizing multi-scale features extracted from an image patch by the segmentation network, the Graph Decoder facilitates the learning of branch-level features and generates a graph that accurately represents the tubular structure in this patch. The Morph Module processes two primary inputs: the graph and the centerline probability map, provided by the Graph Decoder and the segmentation network, respectively. Employing a novel SkeletonDijkstra algorithm, the Morph Module produces a centerline mask that aligns with the predicted graph. Furthermore, we observe that employing centerline masks predicted by GraphMorph significantly reduces false positives in the segmentation task, which is achieved by a simple yet effective post-processing strategy. The efficacy of our method in the centerline extraction and segmentation tasks has been substantiated through experimental evaluations across various datasets. Source code will be released soon.

Existing ultra image segmentation methods suffer from two major challenges, namely the scalability issue (i.e. they lack the stability and generality of standard segmentation models, as they are tailored to specific datasets), and the architectural issue (i.e. they are incompatible with real-world ultra image scenes, as they compromise between image size and computing resources).To tackle these issues, we revisit the classic sliding inference framework, upon which we propose a Surrounding Guided Segmentation framework (SGNet) for ultra image segmentation. The SGNet leverages a larger area around each image patch to refine the general segmentation results of local patches.Specifically, we propose a surrounding context integration module to absorb surrounding context information and extract specific features that are beneficial to local patches. Note that, SGNet can be seamlessly integrated to any general segmentation model.Extensive experiments on five datasets demonstrate that SGNet achieves competitive performance and consistent improvements across a variety of general segmentation models, surpassing the traditional ultra image segmentation methods by a large margin.

Thanks to the rapid progress in RGB & thermal imaging, also known as multispectral imaging, the task of multispectral video semantic segmentation, or MVSS in short, has recently drawn significant attentions. Noticeably, it offers new opportunities in improving segmentation performance under unfavorable visual conditions such as poor light or overexposure. Unfortunately, there are currently very few datasets available, including for example MVSeg dataset that focuses purely toward eye-level view; and it features the sparse annotation nature due to the intensive demands of labeling process. To address these key challenges of the MVSS task, this paper presents two major contributions: the introduction of MVUAV, a new MVSS benchmark dataset, and the development of a dedicated semi-supervised MVSS baseline - SemiMV. Our MVUAV dataset is captured via Unmanned Aerial Vehicles (UAV), which offers a unique oblique bird’s-eye view complementary to the existing MVSS datasets; it also encompasses a broad range of day/night lighting conditions and over 30 semantic categories. In the meantime, to better leverage the sparse annotations and extra unlabeled RGB-Thermal videos, a semi-supervised learning baseline, SemiMV, is proposed to enforce consistency regularization through a dedicated Cross-collaborative Consistency Learning (C3L) module and a denoised temporal aggregation strategy. Comprehensive empirical evaluations on both MVSeg and MVUAV benchmark datasets have showcased the efficacy of our SemiMV baseline.

Recent DETR-based methods have advanced the development of Video Instance Segmentation (VIS) through transformers' efficiency and capability in modeling spatial and temporal information. Despite harvesting remarkable progress, existing works follow asynchronous designs, which model video sequences via either video-level queries only or adopting query-sensitive cascade structures, resulting in difficulties when handling complex and challenging video scenarios. In this work, we analyze the cause of this phenomenon and the limitations of the current solutions, and propose to conduct synchronized modeling via a new framework named SyncVIS. Specifically, SyncVIS explicitly introduces video-level query embeddings and designs two key modules to synchronize video-level query with frame-level query embeddings: a synchronized video-frame modeling paradigm and a synchronized embedding optimization strategy. The former attempts to promote the mutual learning of frame- and video-level embeddings with each other and the latter divides large video sequences into small clips for easier optimization. Extensive experimental evaluations are conducted on the challenging YouTube-VIS 2019 & 2021 & 2022, and OVIS benchmarks, and SyncVIS achieves state-of-the-art results, which demonstrates the effectiveness and generality of the proposed approach. The code is available at https://github.com/rkzheng99/SyncVIS.

We introduces a general detection-based approach to text line recognition, be it printed (OCR) or handwritten text (HTR), with latin, chinese or ciphered characters. Detection based approaches have until now largely been discarded for HTR because reading characters separately is often challenging, and character-level annotation is difficult and expensive. We overcome these challenges thanks to three main insights: (i) synthetic pre-training with diverse enough data enables to learn reasonable characters localization in any script; (ii) modern transformer-based detectors can jointly detect a large number of instances and, if trained with an adequate masking strategy, leverage consistency between the different detections; (iii) once a pre-trained detection model with approximate character localization is available, it is possible to fine-tune it with line-level annotation on real data, even with a different alphabet. Our approach thus builds on a completely different paradigm than most state-of-the-art methods, which rely on autoregressive decoding, predicting character values one by one, while we treat a complete line in parallel. Remarkably, our method demonstrates good performance on range of scripts, usually tackled with specialized approaches: latin script, chinese script, and ciphers, for which we significantly improve state-of-the-art performances.

We introduce MVSplat360, a feed-forward approach for 360° novel view synthesis (NVS) of diverse real-world scenes, using only sparse observations. This setting is inherently ill-posed due to minimal overlap among input views and insufficient visual information provided, making it challenging for conventional methods to achieve high-quality results. Our MVSplat360 addresses this by effectively combining geometry-aware 3D reconstruction with temporally consistent video generation. Specifically, it refactors a feed-forward 3D Gaussian Splatting (3DGS) model to render features directly into the latent space of a pre-trained Stable Video Diffusion (SVD) model, where these features then act as pose and visual cues to guide the denoising process and produce photorealistic 3D-consistent views. Our model is end-to-end trainable and supports rendering arbitrary views with as few as 5 sparse input views. To evaluate MVSplat360's performance, we introduce a new benchmark using the challenging DL3DV-10K dataset, where MVSplat360 achieves superior visual quality compared to state-of-the-art methods on wide-sweeping or even 360° NVS tasks. Experiments on the existing benchmark RealEstate10K also confirm the effectiveness of our model. Readers are highly recommended to view the video results at donydchen.github.io/mvsplat360.

For recent diffusion-based generative models, maintaining consistent content across a series of generated images, especially those containing subjects and complex details, presents a significant challenge. In this paper, we propose a simple but effective self-attention mechanism, termed Consistent Self-Attention, that boosts the consistency between the generated images. It can be used to augment pre-trained diffusion-based text-to-image models in a zero-shot manner. Based on the images with consistent content, we further show that our method can be extended to long range video generation by introducing a semantic space temporal motion prediction module, named Semantic Motion Predictor. It is trained to estimate the motion conditions between two provided images in the semantic spaces. This module converts the generated sequence of images into videos with smooth transitions and consistent subjects that are more stable than the modules based on latent spaces only, especially in the context of long video generation. By merging these two novel components, our framework, referred to as StoryDiffusion, can describe a text-based story with consistent images or videos encompassing a rich variety of contents. The proposed StoryDiffusion encompasses pioneering explorations in visual story generation with the presentation of images and videos, which we hope could inspire more research from the aspect of architectural modifications.

Training diffusion models for audiovisual sequences allows for a range of generation tasks by learning conditional distributions of various input-output combinations of the two modalities. Nevertheless, this strategy often requires training a separate model for each task which is expensive. Here, we propose a novel training approach to effectively learn arbitrary conditional distributions in the audiovisual space. Our key contribution lies in how we parameterize the diffusion timestep in the forward diffusion process. Instead of the standard fixed diffusion timestep, we propose applying variable diffusion timesteps across the temporal dimension and across modalities of the inputs. This formulation offers flexibility to introduce variable noise levels for various portions of the input, hence the term mixture of noise levels. We propose a transformer-based audiovisual latent diffusion model and show that it can be trained in a task-agnostic fashion using our approach to enable a variety of audiovisual generation tasks at inference time. Experiments demonstrate the versatility of our method in tackling cross-modal and multimodal interpolation tasks in the audiovisual space. Notably, our proposed approach surpasses baselines in generating temporally and perceptually consistent samples conditioned on the input. Project page: neurips13025.github.io

Despite advancements in Text-to-Video (T2V) generation, producing videos with realistic motion remains challenging. Current models often yield static or minimally dynamic outputs, failing to capture complex motions described by text. This issue stems from the internal biases in text encoding which overlooks motions, and inadequate conditioning mechanisms in T2V generation models. To address this, we propose a novel framework called DEcomposed MOtion (DEMO), which enhances motion synthesis in T2V generation by decomposing both text encoding and conditioning into content and motion components. Our method includes a content encoder for static elements and a motion encoder for temporal dynamics, alongside separate content and motion conditioning mechanisms. Crucially, we introduce text-motion and video-motion supervision to improve the model's understanding and generation of motion. Evaluations on benchmarks such as MSR-VTT, UCF-101, WebVid-10M, EvalCrafter, and VBench demonstrate DEMO's superior ability to produce videos with enhanced motion dynamics while maintaining high visual quality. Our approach significantly advances T2V generation by integrating comprehensive motion understanding directly from textual descriptions. Project page: https://PR-Ryan.github.io/DEMO-project/

Depth-wise Separable Convolution (DSConv) has a powerful representation even with fewer parameters and computation, leading to its adoption by almost all of the state-of-the-art CNN models. DSConv models are already compact making it hard to apply pruning, and there are few previous pruning techniques that target depth-wise convolution (DW-conv).In this paper, we present Depth-wise Separable Convolution Pruning (DEPrune), a novel pruning method applied to both point-wise and depth-wise convolutions. DEPrune is optimized by analyzing the computation of DSConv on GPUs.DEPrune employs a fine-grained pruning approach, yet it achieves the structured sparsity typically absent in fine-grained pruning, enabling practical hardware acceleration. Moreover, this method maintains a high pruning ratio without causing any accuracy drop.We additionally represent techniques that further enhance DEPrune performance: 1) balanced workload tuning (BWT), and 2) hardware-aware sparsity recalibration (HSR).Experiment results show that DEPrune achieves up to $3.74\times$ practical speedup in DSConv inference on GPUs while maintaining the accuracy of EfficientNet-B0 on ImageNet.

The scale and quality of a dataset significantly impact the performance of deep models. However, acquiring large-scale annotated datasets is both a costly and time-consuming endeavor. To address this challenge, dataset expansion technologies aim to automatically augment datasets, unlocking the full potential of deep models. Current data expansion techniques include image transformation and image synthesis methods. Transformation-based methods introduce only local variations, leading to limited diversity. In contrast, synthesis-based methods generate entirely new content, greatly enhancing informativeness. However, existing synthesis methods carry the risk of distribution deviations, potentially degrading model performance with out-of-distribution samples. In this paper, we propose DistDiff, a training-free data expansion framework based on the distribution-aware diffusion model. DistDiff constructs hierarchical prototypes to approximate the real data distribution, optimizing latent data points within diffusion models with hierarchical energy guidance. We demonstrate its capability to generate distribution-consistent samples, significantly improving data expansion tasks. DistDiff consistently enhances accuracy across a diverse range of datasets compared to models trained solely on original data. Furthermore, our approach consistently outperforms existing synthesis-based techniques and demonstrates compatibility with widely adopted transformation-based augmentation methods. Additionally, the expanded dataset exhibits robustness across various architectural frameworks.

With the emergence of various molecular tasks and massive datasets, how to perform efficient training has become an urgent yet under-explored issue in the area. Data pruning (DP), as an oft-stated approach to saving training burdens, filters out less influential samples to form a coreset for training. However, the increasing reliance on pretrained models for molecular tasks renders traditional in-domain DP methods incompatible. Therefore, we propose a Molecular data Pruning framework for enhanced Generalization (MolPeg), which focuses on the source-free data pruning scenario, where data pruning is applied with pretrained models. By maintaining two models with different updating paces during training, we introduce a novel scoring function to measure the informativeness of samples based on the loss discrepancy. As a plug-and-play framework, MolPeg realizes the perception of both source and target domain and consistently outperforms existing DP methods across four downstream tasks. Remarkably, it can surpass the performance obtained from full-dataset training, even when pruning up to 60-70% of the data on HIV and PCBA dataset. Our work suggests that the discovery of effective data-pruning metrics could provide a viable path to both enhanced efficiency and superior generalization in transfer learning.

The pretraining-finetuning paradigm has gained widespread adoption in vision tasks and other fields. However, the finetuning phase still requires high-quality annotated samples. To overcome this challenge, the concept of active finetuning has emerged, aiming to select the most appropriate samples for model finetuning within a limited budget. Existing active learning methods struggle in this scenario due to their inherent bias in batch selection. Meanwhile, the recent active finetuning approach focuses solely on global distribution alignment but neglects the contributions of samples to local boundaries. Therefore, we propose a Bi-Level Active Finetuning framework (BiLAF) to select the samples for annotation in one shot, encompassing two stages: core sample selection for global diversity and boundary sample selection for local decision uncertainty. Without the need of ground-truth labels, our method can successfully identify pseudo-class centers, apply a novel denoising technique, and iteratively select boundary samples with designed evaluation metric. Extensive experiments provide qualitative and quantitative evidence of our method's superior efficacy, consistently outperforming the existing baselines.

Time series data are essential in a wide range of machine learning (ML) applications. However, temporal data are often scarce or highly sensitive, limiting data sharing and the use of data-intensive ML methods. A possible solution to this problem is the generation of synthetic datasets that resemble real data. In this work, we introduce Time Series Generative Modeling (TSGM), an open-source framework for the generative modeling and evaluation of synthetic time series datasets. TSGM includes a broad repertoire of machine learning methods: generative models, probabilistic, simulation-based approaches, and augmentation techniques. The framework enables users to evaluate the quality of the produced data from different angles: similarity, downstream effectiveness, predictive consistency, diversity, fairness, and privacy. TSGM is extensible and user-friendly, which allows researchers to rapidly implement their own methods and compare them in a shareable environment. The framework has been tested on open datasets and in production and proved to be beneficial in both cases. https://github.com/AlexanderVNikitin/tsgm

Tracking points in video frames is essential for understanding video content. However, the task is fundamentally hindered by the computation demands for brute-force correspondence matching across the frames. As the current models down-sample the frame resolutions to mitigate this challenge, they fall short in accurately representing point trajectories due to information truncation. Instead, we address the challenge by pruning the search space for point tracking and let the model process only the important regions of the frames without down-sampling. Our first key idea is to identify the object instance and its trajectory over the frames, then prune the regions of the frame that do not contain the instance. Concretely, to estimate the instance’s trajectory, we track a group of points on the instance and aggregate their motion trajectories. Furthermore, to deal with the occlusions in complex scenes, we propose to compensate for the occluded points while tracking. To this end, we introduce a unified framework that jointly performs point tracking and segmentation, providing synergistic effects between the two tasks. For example, the segmentation results enable a tracking model to avoid the occluded points referring to the instance mask, and conversely, the improved tracking results can help to produce more accurate segmentation masks. Our framework can be easily incorporated with various tracking models, and we demonstrate its efficacy for enhanced point tracking throughout extensive experiments. For example, on the recent TAP-Vid benchmark, our framework consistently improves all baselines, e.g., up to 13.5% improvement on the average Jaccard metric.

Temporal context plays a significant role in temporal action segmentation. In an offline setting, the context is typically captured by the segmentation network after observing the entire sequence. However, capturing and using such context information in an online setting remains an under-explored problem. This work presents the first online framework for temporal action segmentation. At the core of the framework is an adaptive memory designed to accommodate dynamic changes in context over time, alongside a feature augmentation module that enhances the frames with the memory. In addition, we propose a post-processing approach to mitigate the severe over-segmentation in the online setting. On three common segmentation benchmarks, our approach achieves state-of-the-art performance.

End-to-end transformer-based trackers have achieved remarkable performance on most human-related datasets. However, training these trackers in heterogeneous scenarios poses significant challenges, including negative interference - where the model learns conflicting scene-specific parameters - and limited domain generalization, which often necessitates expensive fine-tuning to adapt the models to new domains. In response to these challenges, we introduce Parameter-efficient Scenario-specific Tracking Architecture (PASTA), a novel framework that combines Parameter-Efficient Fine-Tuning (PEFT) and Modular Deep Learning (MDL). Specifically, we define key scenario attributes (e.g, camera-viewpoint, lighting condition) and train specialized PEFT modules for each attribute. These expert modules are combined in parameter space, enabling systematic generalization to new domains without increasing inference time. Extensive experiments on MOTSynth, along with zero-shot evaluations on MOT17 and PersonPath22 demonstrate that a neural tracker built from carefully selected modules surpasses its monolithic counterpart. We release models and code.

Video understanding relies on accurate action detection for temporal analysis. However, existing mainstream methods have limitations in real-world applications due to their offline and closed-set evaluation approaches, as well as their dependence on manual annotations. To address these challenges and enable real-time action understanding in open-world scenarios, we propose OV-OAD, a zero-shot online action detector that leverages vision-language models and learns solely from text supervision. By introducing an object-centered decoder unit into a Transformer-based model, we aggregate frames with similar semantics using video-text correspondence. Extensive experiments on four action detection benchmarks demonstrate that OV-OAD outperforms other advanced zero-shot methods. Specifically, it achieves 37.5\% mean average precision on THUMOS’14 and 73.8\% calibrated average precision on TVSeries. This research establishes a robust baseline for zero-shot transfer in online action detection, enabling scalable solutions for open-world temporal understanding. The code will be available for download at \url{https://github.com/OpenGVLab/OV-OAD}.

Video causal reasoning aims to achieve a high-level understanding of video content from a causal perspective. However, current video reasoning tasks are limited in scope, primarily executed in a question-answering paradigm and focusing on short videos containing only a single event and simple causal relationships, lacking comprehensive and structured causality analysis for videos with multiple events. To fill this gap, we introduce a new task and dataset, Multi-Event Causal Discovery (MECD). It aims to uncover the causal relationships between events distributed chronologically across long videos. Given visual segments and textual descriptions of events, MECD requires identifying the causal associations between these events to derive a comprehensive, structured event-level video causal diagram explaining why and how the final result event occurred. To address MECD, we devise a novel framework inspired by the Granger Causality method, using an efficient mask-based event prediction model to perform an Event Granger Test, which estimates causality by comparing the predicted result event when premise events are masked versus unmasked. Furthermore, we integrate causal inference techniques such as front-door adjustment and counterfactual inference to address challenges in MECD like causality confounding and illusory causality. Experiments validate the effectiveness of our framework in providing causal relationships in multi-event videos, outperforming GPT-4o and VideoLLaVA by 5.7% and 4.1%, respectively.

Softmax Loss (SL) is widely applied in recommender systems (RS) and has demonstrated effectiveness. This work analyzes SL from a pairwise perspective, revealing two significant limitations: 1) the relationship between SL and conventional ranking metrics like DCG is not sufficiently tight; 2) SL is highly sensitive to false negative instances. Our analysis indicates that these limitations are primarily due to the use of the exponential function. To address these issues, this work extends SL to a new family of loss functions, termed Pairwise Softmax Loss (PSL), which replaces the exponential function in SL with other appropriate activation functions. While the revision is minimal, we highlight three merits of PSL: 1) it serves as a tighter surrogate for DCG with suitable activation functions; 2) it better balances data contributions; and 3) it acts as a specific BPR loss enhanced by Distributionally Robust Optimization (DRO). We further validate the effectiveness and robustness of PSL through empirical experiments. The code is available at https://github.com/Tiny-Snow/IR-Benchmark.

Comprehensive and constructive evaluation protocols play an important role when developing sophisticated text-to-video (T2V) generation models. Existing evaluation protocols primarily focus on temporal consistency and content continuity, yet largely ignore dynamics of video content. Such dynamics is an essential dimension measuring the visual vividness and the honesty of video content to text prompts. In this study, we propose an effective evaluation protocol, termed DEVIL, which centers on the dynamics dimension to evaluate T2V generation models, as well as improving existing evaluation metrics. In practice, we define a set of dynamics scores corresponding to multiple temporal granularities, and a new benchmark of text prompts under multiple dynamics grades. Upon the text prompt benchmark, we assess the generation capacity of T2V models, characterized by metrics of dynamics ranges and T2V alignment. Moreover, we analyze the relevance of existing metrics to dynamics metrics, improving them from the perspective of dynamics. Experiments show that DEVIL evaluation metrics enjoy up to about 90\% consistency with human ratings, demonstrating the potential to advance T2V generation models.

Submodular functions, crucial for various applications, often lack practical learning methods for their acquisition. Seemingly unrelated, learning a scaling from oracles offering graded pairwise preferences (GPC) is underexplored, despite a rich history in psychometrics. In this paper, we introduce deep submodular peripteral networks (DSPNs), a novel parametric family of submodular functions, and methods for their training using a GPC-based strategy to connect and then tackle both of the above challenges. We introduce newly devised GPC-style ``peripteral'' loss which leverages numerically graded relationships between pairs of objects (sets in our case). Unlike traditional contrastive learning, or RHLF preference ranking, our method utilizes graded comparisons, extracting more nuanced information than just binary-outcome comparisons, and contrasts sets of any size (not just two). We also define a novel suite of automatic sampling strategies for training, including active-learning inspired submodular feedback. We demonstrate DSPNs' efficacy in learning submodularity from a costly target submodular function and demonstrate its superiority both for experimental design and online streaming applications.

Finetuning foundation models for specific tasks is an emerging paradigm in modern machine learning. The efficacy of task-specific finetuning largely depends on the selection of appropriate training data. We present TSDS (Task-Specific Data Selection), a framework to select data for task-specific model finetuning, guided by a small but representative set of examples from the target task. To do so, we formulate data selection for task-specific finetuning as an optimization problem with a distribution alignment loss based on optimal transport to capture the discrepancy between the selected data and the target distribution. In addition, we add a regularizer to encourage the diversity of the selected data and incorporate kernel density estimation into the regularizer to reduce the negative effects of near-duplicates among the candidate data.We connect our optimization problem to nearest neighbor search and design efficient algorithms to compute the optimal solution based on approximate nearest neighbor search techniques.We evaluate our method on data selection for both continued pretraining and instruction tuning of language models.We show that instruction tuning using data selected by our method with a 1\% selection ratio often outperforms using the full dataset and beats the baseline selection methods by 1.5 points in F1 score on average.

In this reproducibility study, we present our results and experience during replicating the paper, titled CUDA: Curriculum of Data Augmentation for Long-Tailed Recognition(Ahn et al., 2023).Traditional datasets used in image recognition, such as ImageNet, are often synthetically balanced, meaning each class has an equal number of samples. In practical scenarios, datasets frequently exhibit significant class imbalances, with certain classes having a disproportionately larger number of samples compared to others. This discrepancy poses a challenge for traditional image recognition models, as they tend to favor classes with larger sample sizes, leading to poor performance on minority classes. CUDA proposes a class-wise data augmentation technique which can be used over any existing model to improve the accuracy for LTR: Long Tailed Recognition. We successfully replicated all of the results pertaining to the long-tailed CIFAR-100-LT dataset and extended our analysis to provide deeper insights into how CUDA efficiently tackles class imbalance. The code and the readings are available in https://anonymous.4open.science/r/CUDA-org--C2FD/README.md

Federated Learning (FL) allows multiple clients to collaboratively train models without directly sharing their private data. While various data augmentation techniques have been actively studied in the FL environment, most of these methods share input-level or feature-level data information over communication, posing potential privacy leakage. In response to this challenge, we introduce a federated data augmentation algorithm named FedAvP that shares only the augmentation policies, not the data-related information. For data security and efficient policy search, we interpret the policy loss as a meta update loss in standard FL algorithms and utilize the first-order gradient information to further enhance privacy and reduce communication costs. Moreover, we propose a meta-learning method to search for adaptive personalized policies tailored to heterogeneous clients. Our approach outperforms existing best performing augmentation policy search methods and federated data augmentation methods, in the benchmarks for heterogeneous FL.

How can we attribute the behaviors of machine learning models to their training data? While the classic influence function sheds light on the impact of individual samples, it often fails to capture the more complex and pronounced collective influence of a set of samples. To tackle this challenge, we study the Most Influential Subset Selection (MISS) problem, which aims to identify a subset of training samples with the greatest collective influence. We conduct a comprehensive analysis of the prevailing approaches in MISS, elucidating their strengths and weaknesses. Our findings reveal that influence-based greedy heuristics, a dominant class of algorithms in MISS, can provably fail even in linear regression. We delineate the failure modes, including the errors of influence function and the non-additive structure of the collective influence. Conversely, we demonstrate that an adaptive version of these heuristics which applies them iteratively, can effectively capture the interactions among samples and thus partially address the issues. Experiments on real-world datasets corroborate these theoretical findings, and further demonstrate that the merit of adaptivity can extend to more complex scenarios such as classification tasks and non-linear neural networks. We conclude our analysis by emphasizing the inherent trade-off between performance and computational efficiency, questioning the use of additive metrics such as the linear datamodeling score, and offering a range of discussions.

Large Language Models (LLM) based agents have shown promise in autonomously completing tasks across various domains, e.g., robotics, games, and web navigation. However, these agents typically require elaborate design and expert prompts to solve tasks in specific domains, which limits their adaptability. We introduce AutoManual, a framework enabling LLM agents to autonomously build their understanding through interaction and adapt to new environments. AutoManual categorizes environmental knowledge into diverse rules and optimizes them in an online fashion by two agents: 1) The Planner codes actionable plans based on current rules for interacting with the environment. 2) The Builder updates the rules through a well-structured rule system that facilitates online rule management and essential detail retention. To mitigate hallucinations in managing rules, we introduce a case-conditioned prompting strategy for the Builder. Finally, the Formulator agent compiles these rules into a comprehensive manual. The self-generated manual can not only improve the adaptability but also guide the planning of smaller LLMs while being human-readable. Given only one simple demonstration, AutoManual significantly improves task success rates, achieving 97.4\% with GPT-4-turbo and 86.2\% with GPT-3.5-turbo on ALFWorld benchmark tasks. The code is available at https://github.com/minghchen/automanual.

Nucleic acid-based drugs like aptamers have recently demonstrated great therapeutic potential. However, experimental platforms for aptamer screening are costly, and the scarcity of labeled data presents a challenge for supervised methods to learn protein-aptamer binding. To this end, we develop an unsupervised learning approach based on the predicted pairwise contact map between a protein and a nucleic acid and demonstrate its effectiveness in protein-aptamer binding prediction. Our model is based on FAFormer, a novel equivariant transformer architecture that seamlessly integrates frame averaging (FA) within each transformer block. This integration allows our model to infuse geometric information into node features while preserving the spatial semantics of coordinates, leading to greater expressive power than standard FA models. Our results show that FAFormer outperforms existing equivariant models in contact map prediction across three protein complex datasets, with over 10% relative improvement. Moreover, we curate five real-world protein-aptamer interaction datasets and show that the contact map predicted by FAFormer serves as a strong binding indicator for aptamer screening.

Solving mathematical problems requires advanced reasoning abilities and presents notable challenges for large language models. Previous works usually synthesize data from proprietary models to augment existing datasets, followed by instruction tuning to achieve top-tier results. However, our analysis of these datasets reveals severe biases towards easy queries, with frequent failures to generate any correct response for the most challenging queries.Hypothesizing that difficult queries are crucial to learning complex reasoning, we propose Difficulty-Aware Rejection Tuning (DART), a method that allocates difficult queries more trials during the synthesis phase, enabling more extensive training on difficult samples.Utilizing DART, we have created new datasets for mathematical problem-solving that focus more on difficult queries and are substantially smaller than previous ones. Remarkably, our synthesis process solely relies on a 7B-sized open-weight model, without reliance on the commonly used proprietary GPT-4.We fine-tune various base models on our datasets ranging from 7B to 70B in size, resulting in a series of strong models called DART-Math.In comprehensive in-domain and out-of-domain evaluation on 6 mathematical benchmarks, DART-Math outperforms vanilla rejection tuning significantly, being superior or comparable to previous arts, despite using much smaller datasets and no proprietary models. Furthermore, our results position our synthetic datasets as the most effective and cost-efficient publicly available resources for advancing mathematical problem-solving. Our datasets, models and code are publicly available at https://github.com/hkust-nlp/dart-math.

Large language models (LLMs) targeting different deployment scales and sizes are currently produced by training each variant from scratch; this is extremely compute-intensive. In this paper, we investigate if pruning an existing LLM and then re-training it with a fraction <3% of the original training data can be a suitable alternative to repeated, full retraining. To this end, we develop a set of practical and effective compression best practices for LLMs that combine depth, width, attention and MLP pruning with knowledge distillation-based retraining; we arrive at these best practices through a detailed empirical exploration of pruning strategies for each axis, methods to combine axes, distillation strategies, and search techniques for arriving at optimal compressed architectures. We use this guide to compress the Nemotron-4 family of LLMs by a factor of 2-4x, and compare their performance to similarly-sized models on a variety of language modeling tasks. On these tasks, we perform better than Nemotron-3 8B and LLaMa2 7B using up to 40x fewer training tokens}, on par with Mistral 7B and Gemma 7B using up to 85x fewer tokens and slightly worse than LLaMa3 8B using up to 159x fewer tokens. Our models also compare favorably to state-of-the-art compression techniques from the literature.

The advent of large vision-language models (LVLMs) has spurred research into their applications in multi-modal contexts, particularly in video understanding. Traditional VideoQA benchmarks, despite providing quantitative metrics, often fail to encompass the full spectrum of video content and inadequately assess models' temporal comprehension. To address these limitations, we introduce MMBench-Video, a quantitative benchmark designed to rigorously evaluate LVLMs' proficiency in video understanding. MMBench-Video incorporates lengthy videos from YouTube and employs free-form questions, mirroring practical use cases. The benchmark is meticulously crafted to probe the models' temporal reasoning skills, with all questions human-annotated according to a carefully constructed ability taxonomy.We employ GPT-4 for automated assessment, demonstrating superior accuracy and robustness over earlier LLM-based evaluations. Utilizing MMBench-Video, we have conducted comprehensive evaluations that include both proprietary and open-source LVLMs for images and videos. MMBench-Video stands as a valuable resource for the research community, facilitating improved evaluation of LVLMs and catalyzing progress in the field of video understanding.

Continual learning has primarily focused on the issue of catastrophic forgetting and the associated stability-plasticity tradeoffs. However, little attention has been paid to the efficacy of continually learned representations, as representations are learned alongside classifiers throughout the learning process. Our primary contribution is empirically demonstrating that existing online continually trained deep networks produce inferior representations compared to a simple pre-defined random transforms. Our approach embeds raw pixels using a fixed random transform, approximating an RBF-Kernel initialized before any data is seen. We then train a simple linear classifier on top without storing any exemplars, processing one sample at a time in an online continual learning setting. This method, called RanDumb, significantly outperforms state-of-the-art continually learned representations across all standard online continual learning benchmarks. Our study reveals the significant limitations of representation learning, particularly in low-exemplar and online continual learning scenarios. Extending our investigation to popular exemplar-free scenarios with pretrained models, we find that training only a linear classifier on top of pretrained representations surpasses most continual fine-tuning and prompt-tuning strategies. Overall, our investigation challenges the prevailing assumptions about effective representation learning in the online continual learning.

The problem of heterogeneous clients in federated learning has recently drawn a lot of attention. Spectral model sharding, i.e., partitioning the model parameters into low-rank matrices based on the singular value decomposition, has been one of the proposed solutions for more efficient on-device training in such settings. In this work we present two sampling strategies for such sharding, obtained as solutions to specific optimization problems. The first produces unbiased estimators of the original weights, while the second aims to minimize the squared approximation error. We discuss how both of these estimators can be incorporated in the federated learning loop and practical considerations that arise during local training. Empirically, we demonstrate that both of these methods can lead to improved performance in various commonly used datasets.

Inference on large language models (LLMs) can be expensive in terms of thecompute and memory costs involved, especially when long sequence lengths areused. In particular, the self-attention mechanism used in LLM inference contributessignificantly to these costs, which has sparked an interest in approximating the self-attention computation to reduce such costs. In this work, we propose to approximateself-attention by focusing on the dimensionality of key vectors computed in theattention block. Our analysis reveals that key vectors lie in a significantly lower-dimensional space, consistently across several datasets and models. Exploiting thisobservation, we propose Loki, a novel sparse attention method that ranks and selectstokens in the KV-cache based on attention scores computed in low-dimensionalspace. Our evaluations show that Loki is able to speed up the attention computationdue to reduced data movement (load/store) and compute costs while maintainingthe efficacy of the models better than other popular approximation methods.

Multi-scene absolute pose regression addresses the demand for fast and memory-efficient camera pose estimation across various real-world environments. Nowadays, transformer-based model has been devised to regress the camera pose directly in multi-scenes. Despite its potential, transformer encoders are underutilized due to the collapsed self-attention map, having low representation capacity. This work highlights the problem and investigates it from a new perspective: distortion of query-key embedding space. Based on the statistical analysis, we reveal that queries and keys are mapped in completely different spaces while only a few keys are blended into the query region. This leads to the collapse of the self-attention map as all queries are considered similar to those few keys. Therefore, we propose simple but effective solutions to activate self-attention. Concretely, we present an auxiliary loss that aligns queries and keys, preventing the distortion of query-key space and encouraging the model to find global relations by self-attention. In addition, the fixed sinusoidal positional encoding is adopted instead of undertrained learnable one to reflect appropriate positional clues into the inputs of self-attention. As a result, our approach resolves the aforementioned problem effectively, thus outperforming existing methods in both outdoor and indoor scenes.

Mobile devices have become essential enablers for AI applications, particularly in scenarios that require real-time performance. Vision Transformer (ViT) has become a fundamental cornerstone in this regard due to its high accuracy. Recent efforts have been dedicated to developing various transformer architectures that offer im- proved accuracy while reducing the computational requirements. However, existing research primarily focuses on reducing the theoretical computational complexity through methods such as local attention and model pruning, rather than considering realistic performance on mobile hardware. Although these optimizations reduce computational demands, they either introduce additional overheads related to data transformation (e.g., Reshape and Transpose) or irregular computation/data-access patterns. These result in significant overhead on mobile devices due to their limited bandwidth, which even makes the latency worse than vanilla ViT on mobile. In this paper, we present ECP-ViT, a real-time framework that employs the core-periphery principle inspired by the brain functional networks to guide self-attention in ViTs and enable the deployment of ViT models on smartphones. We identify the main bottleneck in transformer structures caused by data transformation and propose a hardware-friendly core-periphery guided self-attention to decrease computation demands. Additionally, we design the system optimizations for intensive data transformation in pruned models. ECP-ViT, with the proposed algorithm-system co-optimizations, achieves a speedup of 4.6× to 26.9× on mobile GPUs across four datasets: STL-10, CIFAR100, TinyImageNet, and ImageNet.

This paper aims to overcome the ``lost-in-the-middle'' challenge of large language models (LLMs). While recent advancements have successfully enabled LLMs to perform stable language modeling with up to 4 million tokens, the persistent difficulty faced by most LLMs in identifying relevant information situated in the middle of the context has not been adequately tackled. To address this problem, this paper introduces Multi-scale Positional Encoding (Ms-PoE) which is a simple yet effective plug-and-play approach to enhance the capacity of LLMs to handle the relevant information located in the middle of the context, without fine-tuning or introducing any additional overhead. Ms-PoE leverages the position indice rescaling to relieve the long-term decay effect introduced by RoPE, while meticulously assigning distinct scaling ratios to different attention heads to preserve essential knowledge learned during the pre-training step, forming a multi-scale context fusion from short to long distance. Extensive experiments with a wide range of LLMs demonstrate the efficacy of our approach. Notably, Ms-PoE achieves an average accuracy gain of up to 3.8 on the Zero-SCROLLS benchmark over the original LLMs. Code will be made public upon acceptence.

Key-value (KV) caching plays an essential role in accelerating decoding for transformer-based autoregressive large language models (LLMs). However, the amount of memory required to store the KV cache can become prohibitive at long sequence lengths and large batch sizes. Since the invention of the transformer, two of the most effective interventions discovered for reducing the size of the KV cache have been Multi-Query Attention (MQA) and its generalization, Grouped-Query Attention (GQA). MQA and GQA both modify the design of the attention block so that multiple query heads can share a single key/value head, reducing the number of distinct key/value heads by a large factor while only minimally degrading accuracy. In this paper, we show that it is possible to take Multi-Query Attention a step further by also sharing key and value heads between adjacent layers, yielding a new attention design we call Cross-Layer Attention (CLA). With CLA, we find that it is possible to reduce the size of the KV cache by another $2\times$ while maintaining nearly the same accuracy as unmodified MQA. In experiments training 1B- and 3B-parameter models from scratch, we demonstrate that CLA provides a Pareto improvement over the memory/accuracy tradeoffs which are possible with traditional MQA, potentially enabling future models to operate at longer sequence lengths and larger batch sizes than would otherwise be possible.

In recent years, the merging of vast datasets with powerful computational resources has led to the emergence of large pre-trained models in the field of deep learning. However, the common practices often overgeneralize the applicability of these models, overlooking the task-specific resource constraints. To mitigate this issue, we propose \textbf{Cluster-Learngene}, which effectively clusters critical internal modules from a large ancestry model and then inherits them to initialize descendant models of elastic scales. Specifically, based on the density characteristics of attention heads, our method adaptively clusters attention heads of each layer and position-wise feed-forward networks (FFNs) in the ancestry model as the learngene. Moreover, we introduce priority weight-sharing and learnable parameter transformations that expand the learngene to initialize descendant models of elastic scales. Through extensive experimentation, we demonstrate that Cluster-Learngene not only is more efficient compared to other initialization methods but also customizes models of elastic scales according to downstream task resources.

We present a novel bi-directional Transformer architecture (BiXT) which scales linearly with input size in terms of computational cost and memory consumption, but does not suffer the drop in performance or limitation to only one input modality seen with other efficient Transformer-based approaches. BiXT is inspired by the Perceiver architectures but replaces iterative attention with an efficient bi-directional cross-attention module in which input tokens and latent variables attend to each other simultaneously, leveraging a naturally emerging attention-symmetry between the two. This approach unlocks a key bottleneck experienced by Perceiver-like architectures and enables the processing and interpretation of both semantics ('what') and location ('where') to develop alongside each other over multiple layers -- allowing its direct application to dense and instance-based tasks alike. By combining efficiency with the generality and performance of a full Transformer architecture, BiXT can process longer sequences like point clouds, text or images at higher feature resolutions and achieves competitive performance across a range of tasks like point cloud part segmentation, semantic image segmentation, image classification, hierarchical sequence modeling and document retrieval. Our experiments demonstrate that BiXT models outperform larger competitors by leveraging longer sequences more efficiently on vision tasks like classification and segmentation, and perform on par with full Transformer variants on sequence modeling and document retrieval -- but require 28\% fewer FLOPs and are up to $8.4\times$ faster.

Large language models (LLMs) have made fundamental contributions over the last a few years. To train an LLM, one needs to alternatingly run `forward' computations and backward computations. The forward computation can be viewed as attention function evaluation, and the backward computation can be viewed as a gradient computation. In previous work by [Alman and Song, NeurIPS 2023], it was proved that the forward step can be performed in almost-linear time in certain parameter regimes, but that there is no truly sub-quadratic time algorithm in the remaining parameter regimes unless the popular hypothesis $\mathsf{SETH}$ is false. In this work, we show nearly identical results for the harder-seeming problem of computing the gradient of loss function of one layer attention network, and thus for the entire process of LLM training. This completely characterizes the fine-grained complexity of every step of LLM training.

Across a wide range of hardware scenarios, the computational efficiency and physical size of the arithmetic units significantly influence the speed and footprint of the overall hardware system. Nevertheless, the effectiveness of prior arithmetic design techniques proves inadequate, as they do not sufficiently optimize speed and area, resulting in increased latency and larger module size. To boost computing performance, this work focuses on the two most common and fundamental arithmetic modules, adders and multipliers. We cast the design tasks as single-player tree generation games, leveraging reinforcement learning techniques to optimize their arithmetic tree structures. This tree generation formulation allows us to efficiently navigate the vast search space and discover superior arithmetic designs that improve computational efficiency and hardware size within just a few hours. Our proposed method, ArithTreeRL, achieves significant improvements for both adders and multipliers. For adders, our approach discovers designs of 128-bit adders that achieve Pareto optimality in theoretical metrics. Compared with PrefixRL, it reduces delay and size by up to 26% and 30%, respectively. For multipliers, compared to RL-MUL, our method enhances speed and reduces size by as much as 49% and 45%. Additionally, ArithTreeRL's flexibility and scalability enable seamless integration into 7nm technology. We believe our work will offer valuable insights into hardware design, further accelerating speed and reducing size through the refined search space and our tree generation methodologies.

As the adoption of large language models increases and the need for per-user or per-task model customization grows, the parameter-efficient fine-tuning (PEFT) methods, such as low-rank adaptation (LoRA) and its variants, incur substantial storage and transmission costs. To further reduce stored parameters, we introduce a "divide-and-share" paradigm that breaks the barriers of low-rank decomposition across matrix dimensions, modules, and layers by sharing parameters globally via a vector bank. As an instantiation of the paradigm to LoRA, our proposed VB-LoRA composites all the low-rank matrices of LoRA from a shared vector bank with a differentiable top-$k$ admixture module. VB-LoRA achieves extreme parameter efficiency while maintaining comparable or better performance compared to state-of-the-art PEFT methods. Extensive experiments demonstrate the effectiveness of VB-LoRA on natural language understanding, natural language generation, instruction tuning, and mathematical reasoning tasks. When fine-tuning the Llama2-13B model, VB-LoRA only uses 0.4% of LoRA's stored parameters, yet achieves superior results. Our source code is available at https://github.com/leo-yangli/VB-LoRA. This method has been merged into the Hugging Face PEFT package.

Conventional nonlinear RNNs are not naturally parallelizable across the sequence length, unlike transformers and linear RNNs. Lim et. al. therefore tackle parallelized evaluation of nonlinear RNNs, posing it as a fixed point problem solved with Newton's method. By deriving and applying a parallelized form of Newton's method, they achieve large speedups over sequential evaluation. However, their approach inherits cubic computational complexity and numerical instability. We tackle these weaknesses. To reduce the computational complexity, we apply quasi-Newton approximations and show they converge comparably, use less memory, and are faster, compared to full-Newton. To stabilize Newton's method, we leverage a connection between Newton's method damped with trust regions and Kalman smoothing. This connection allows us to stabilize the iteration, per the trust region, and use efficient parallelized Kalman algorithms to retain performance. We compare these methods empirically and highlight use cases where each algorithm excels.

Designing a fast and effective entropy model is challenging but essential for practical application of neural codecs. Beyond spatial autoregressive entropy models, more efficient backward adaptation-based entropy models have been recently developed. They not only reduce decoding time by using smaller number of modeling steps but also maintain or even improve rate--distortion performance by leveraging more diverse contexts for backward adaptation. Despite their significant progress, we argue that their performance has been limited by the simple adoption of the design convention for forward adaptation: using only a single type of hyper latent representation, which does not provide sufficient contextual information, especially in the first modeling step. In this paper, we propose a simple yet effective entropy modeling framework that leverages sufficient contexts for forward adaptation without compromising on bit-rate. Specifically, we introduce a strategy of diversifying hyper latent representations for forward adaptation, i.e., using two additional types of contexts along with the existing single type of context. In addition, we present a method to effectively use the diverse contexts for contextualizing the current elements to be encoded/decoded. By addressing the limitation of the previous approach, our proposed framework leads to significant performance improvements. Experimental results on popular datasets show that our proposed framework consistently improves rate-distortion performance across various bit-rate regions, e.g., 3.73\% BD-rate gain over the state-of-the-art baseline on the Kodak dataset.

Multivariate time series forecasting plays a crucial role in various fields such as finance, traffic management, energy, and healthcare. Recent studies have highlighted the advantages of channel independence to resist distribution drift but neglect channel correlations, limiting further enhancements. Several methods utilize mechanisms like attention or mixer to address this by capturing channel correlations, but they either introduce excessive complexity or rely too heavily on the correlation to achieve satisfactory results under distribution drifts, particularly with a large number of channels. Addressing this gap, this paper presents an efficient MLP-based model, the Series-cOre Fused Time Series forecaster (SOFTS), which incorporates a novel STar Aggregate-Redistribute (STAR) module. Unlike traditional approaches that manage channel interactions through distributed structures, \textit{e.g.}, attention, STAR employs a centralized strategy to improve efficiency and reduce reliance on the quality of each channel. It aggregates all series to form a global core representation, which is then dispatched and fused with individual series representations to facilitate channel interactions effectively. SOFTS achieves superior performance over existing state-of-the-art methods with only linear complexity. The broad applicability of the STAR module across different forecasting models is also demonstrated empirically. We have made our code publicly available at https://github.com/Secilia-Cxy/SOFTS.

In latent diffusion models (LDMs), denoising diffusion process efficiently takes place on latent space whose dimension is lower than that of pixel space. Decoder is typically used to transform the representation in latent space to that in pixel space. While a decoder is assumed to have an encoder as an accurate inverse, exact encoder-decoder pair rarely exists in practice even though applications often require precise inversion of decoder. In other words, encoder is not the left-inverse but the right-inverse of the decoder; decoder inversion seeks the left-inverse. Prior works for decoder inversion in LDMs employed gradient descent inspired by inversions of generative adversarial networks. However, gradient-based methods require larger GPU memory and longer computation time for larger latent space. For example, recent video LDMs can generate more than 16 frames, but GPUs with 24 GB memory can only perform gradient-based decoder inversion for 4 frames. Here, we propose an efficient gradient-free decoder inversion for LDMs, which can be applied to diverse latent models. Theoretical convergence property of our proposed inversion has been investigated not only for the forward step method, but also for the inertial Krasnoselskii-Mann (KM) iterations under mild assumption on cocoercivity that is satisfied by recent LDMs. Our proposed gradient-free method with Adam optimizer and learning rate scheduling significantly reduced computation time and memory usage over prior gradient-based methods and enabled efficient computation in applications such as noise-space watermarking and background-preserving image editing while achieving comparable error levels.

Learning effective representations is imperative for comprehending proteins and deciphering their biological functions. Recent strides in language models and graph neural networks have empowered protein models to harness primary or tertiary structure information for representation learning. Nevertheless, the absence of practical methodologies to appropriately model intricate inter-dependencies between protein sequences and structures has resulted in embeddings that exhibit low performance on tasks such as protein function prediction. In this study, we introduce CoupleNet, a novel framework designed to interlink protein sequences and structures to derive informative protein representations. CoupleNet integrates multiple levels and scales of features in proteins, encompassing residue identities and positions for sequences, as well as geometric representations for tertiary structures from both local and global perspectives. A two-type dynamic graph is constructed to capture adjacent and distant sequential features and structural geometries, achieving completeness at the amino acid and backbone levels. Additionally, convolutions are executed on nodes and edges simultaneously to generate comprehensive protein embeddings. Experimental results on benchmark datasets showcase that CoupleNet outperforms state-of-the-art methods, exhibiting particularly superior performance in low-sequence similarities scenarios, adeptly identifying infrequently encountered functions and effectively capturing remote homology relationships in proteins.

We study the embedding dimension of distance comparison data in two settings: contrastive learning and $k$-nearest neighbors ($k$-NN). In both cases, the goal is to find the smallest dimension $d$ of an $\ell_p$-space in which a given dataset can be represented. We show that the arboricity of the associated graphs plays a key role in designing embeddings. Using this approach, for the most frequently used $\ell_2$-distance, we get matching upper and lower bounds in both settings. In contrastive learning, we are given $m$ labeled samples of the form $(x_i, y_i^+, z_i^-)$ representing the fact that the positive example $y_i$ is closer to the anchor $x_i$ than the negative example $z_i$. We show that for representing such dataset in:- $\ell_2$: $d = \Theta(\sqrt{m})$ is necessary and sufficient.- $\ell_p$ for $p \ge 1$: $d = O(m)$ is sufficient and $d = \tilde \Omega(\sqrt{m})$ is necessary.- $\ell_\infty$: $d = O(m^{2/3})$ is sufficient and $d = \tilde \Omega(\sqrt{m})$ is necessary.We also give results for the more general scenario when $t$ negatives are allowed.In $k$-NN, for each of the $n$ data points we are given an ordered set of the closest $k$ points. We show that for preserving the ordering of the $k$-NN for every point in:- $\ell_2$: $d = \Theta(k)$ is necessary and sufficient.- $\ell_p$ for $p \ge 1$: $d = \tilde O(k^2)$ is sufficient and $d=\tilde \Omega(k)$ is necessary.- $\ell_\infty$ : $d = \tilde \Omega(k)$ is necessary.Furthermore, if the goal is to not just preserve the ordering of the $k$-NN but also keep them as the nearest neighbors then $d = \tilde O (\mathrm{poly}(k))$ suffices in $\ell_p$ for $p \ge 1$.

We introduce SuperClass, a super simple classification method for vision-language pre-training on image-text data. Unlike its contrastive counterpart CLIP who contrast with a text encoder, SuperClass directly utilizes tokenized raw text as supervised classification labels, without the need for additional text filtering or selection. Due to the absence of the text encoding as contrastive target, SuperClass does not require a text encoder and does not need to maintain a large batch size as CLIP does. SuperClass demonstrated superior performance on various downstream tasks, including classic computer vision benchmarks and vision language downstream tasks. We further explored the scaling behavior of SuperClass on model size, training length, or data size, and reported encouraging results and comparisons to CLIP. https://github.com/x-cls/superclass

Recently, many methods have been developed to extend the context length of pre-trained large language models (LLMs), but they often require fine-tuning at the target length ($\gg4K$) and struggle to effectively utilize information from the middle part of the context. To address these issues, we propose $\textbf{C}$ontinuity-$\textbf{R}$elativity ind$\textbf{E}$xing with g$\textbf{A}$ussian $\textbf{M}$iddle ($\texttt{CREAM}$), which interpolates positional encodings by manipulating position indices. Apart from being simple, $\texttt{CREAM}$ is training-efficient: it only requires fine-tuning at the pre-trained context window (e.g., Llama 2-4K) and can extend LLMs to a much longer target context length (e.g., 256K). To ensure that the model focuses more on the information in the middle, we introduce a truncated Gaussian to encourage sampling from the middle part of the context during fine-tuning, thus alleviating the ''Lost-in-the-Middle'' problem faced by long-context LLMs. Experimental results show that $\texttt{CREAM}$ successfully extends LLMs to the target length for both Base and Chat versions of $\texttt{Llama2-7B}$ with ``Never Miss A Beat''. Our code is publicly available at https://github.com/bigai-nlco/cream.

In the absence of class priors, recent deep clustering methods resort to data augmentation and pseudo-labeling strategies to generate supervision signals. Though achieved remarkable success, existing works struggle to discriminate hard samples at cluster boundaries, mining which is particularly challenging due to their unreliable cluster assignments. To break such a performance bottleneck, we propose incorporating user interaction to facilitate clustering instead of exhaustively mining semantics from the data itself. To be exact, we present Interactive Deep Clustering (IDC), a plug-and-play method designed to boost the performance of pre-trained clustering models with minimal interaction overhead. More specifically, IDC first quantitatively evaluates sample values based on hardness, representativeness, and diversity, where the representativeness avoids selecting outliers and the diversity prevents the selected samples from collapsing into a small number of clusters. IDC then queries the cluster affiliations of high-value samples in a user-friendly manner. Finally, it utilizes the user feedback to finetune the pre-trained clustering model. Extensive experiments demonstrate that IDC could remarkably improve the performance of various pre-trained clustering models, at the expense of low user interaction costs. The code could be accessed at pengxi.me.

Neural models learn data representations that lie on low-dimensional manifolds, yet modeling the relation between these representational spaces is an ongoing challenge.By integrating spectral geometry principles into neural modeling, we show that this problem can be better addressed in the functional domain, mitigating complexity, while enhancing interpretability and performances on downstream tasks. To this end, we introduce a multi-purpose framework to the representation learning community, which allows to: (i) compare different spaces in an interpretable way and measure their intrinsic similarity; (ii) find correspondences between them, both in unsupervised and weakly supervised settings, and (iii) to effectively transfer representations between distinct spaces.We validate our framework on various applications, ranging from stitching to retrieval tasks, and on multiple modalities, demonstrating that Latent Functional Maps can serve as a swiss-army knife for representation alignment.

Embeddings produced by pre-trained deep neural networks (DNNs) are widely used; however, their efficacy for downstream tasks can vary widely. We study the factors influencing transferability and out-of-distribution (OOD) generalization of pre-trained DNN embeddings through the lens of the tunnel effect hypothesis, which is closely related to intermediate neural collapse. This hypothesis suggests that deeper DNN layers compress representations and hinder OOD generalization. Contrary to earlier work, our experiments show this is not a universal phenomenon. We comprehensively investigate the impact of DNN architecture, training data, image resolution, and augmentations on transferability. We identify that training with high-resolution datasets containing many classes greatly reduces representation compression and improves transferability. Our results emphasize the danger of generalizing findings from toy datasets to broader contexts.

Sparse Mixture of Experts (SMoE) has become the key to unlocking unparalleled scalability in deep learning. SMoE has the potential to exponentially increase in parameter count while maintaining the efficiency of the model by only activating a small subset of these parameters for a given sample. However, it has been observed that SMoE suffers from unstable training and has difficulty adapting to new distributions, leading to the model's lack of robustness to data contamination. To overcome these limitations, we first establish a connection between the dynamics of the expert representations in SMoEs and gradient descent on a multi-objective optimization problem. Leveraging our framework, we then integrate momentum into SMoE and propose a new family of SMoEs, named MomentumSMoE. We theoretically prove and numerically validate that MomentumSMoE is more stable and robust than SMoE. In particular, we verify the advantages of MomentumSMoE over SMoE on a variety of practical tasks including ImageNet-1K object recognition and WikiText-103 language modeling. We demonstrate the applicability of MomentumSMoE to many types of SMoE models, including those in the Sparse MoE model for vision (V-MoE) and the Generalist Language Model (GLaM). We also show that other advanced momentum-based optimization methods, such as Adam, can be easily incorporated into the MomentumSMoE framework for designing new SMoE models with even better performance, almost negligible additional computation cost, and simple implementations.

Recent research has proposed various methods to formally verify neural networks against minimal input perturbations; this verification task is also known as local robustness verification. The research area of local robustness verification is highly diverse, as verifiers rely on a multitude of techniques, including mixed integer programming and satisfiability modulo theories. At the same time, the problem instances encountered when performing local robustness verification differ based on the network to be verified, the property to be verified and the specific network input. This raises the question of which verification algorithm is most suitable for solving specific types of instances of the local robustness verification problem. To answer this question, we performed a systematic performance analysis of several CPU- and GPU-based local robustness verification systems on a newly and carefully assembled set of 79 neural networks, of which we verified a broad range of robustness properties, while taking a practitioner's point of view -- a perspective that complements the insights from initiatives such as the VNN competition, where the participating tools are carefully adapted to the given benchmarks by their developers. Notably, we show that no single best algorithm dominates performance across all verification problem instances. Instead, our results reveal complementarities in verifier performance and illustrate the potential of leveraging algorithm portfolios for more efficient local robustness verification. We quantify this complementarity using various performance measures, such as the Shapley value. Furthermore, we confirm the notion that most algorithms only support ReLU-based networks, while other activation functions remain under-supported.

Driving systems often rely on high-definition (HD) maps for precise environmental information, which is crucial for planning and navigation. While current HD map constructors perform well under ideal conditions, their resilience to real-world challenges, e.g., adverse weather and sensor failures, is not well understood, raising safety concerns. This work introduces MapBench, the first comprehensive benchmark designed to evaluate the robustness of HD map construction methods against various sensor corruptions. Our benchmark encompasses a total of 29 types of corruptions that occur from cameras and LiDAR sensors. Extensive evaluations across 31 HD map constructors reveal significant performance degradation of existing methods under adverse weather conditions and sensor failures, underscoring critical safety concerns. We identify effective strategies for enhancing robustness, including innovative approaches that leverage multi-modal fusion, advanced data augmentation, and architectural techniques. These insights provide a pathway for developing more reliable HD map construction methods, which are essential for the advancement of autonomous driving technology. The benchmark toolkit and affiliated code and model checkpoints have been made publicly accessible.

Studying the interplay between the geometry of the loss landscape and the optimization trajectories of simple neural networks is a fundamental step for understanding their behavior in more complex settings.This paper reveals the presence of topological obstruction in the loss landscape of shallow ReLU neural networks trained using gradient flow. We discuss how the homogeneous nature of the ReLU activation function constrains the training trajectories to lie on a product of quadric hypersurfaces whose shape depends on the particular initialization of the network's parameters. When the neural network's output is a single scalar, we prove that these quadrics can have multiple connected components, limiting the set of reachable parameters during training. We analytically compute the number of these components and discuss the possibility of mapping one to the other through neuron rescaling and permutation. In this simple setting, we find that the non-connectedness results in a topological obstruction, which, depending on the initialization, can make the global optimum unreachable. We validate this result with numerical experiments.

Recent progress in self-supervised (SSL) visual representation learning has led to the development of several different proposed frameworks that rely on augmentations of images but use different loss functions. However, there are few theoretically grounded principles to guide practice, so practical implementation of each SSL framework requires several heuristics to achieve competitive performance.In this work, we build on recent analytical results to design practical recommendations for competitive and efficient SSL that are grounded in theory. Specifically, recent theory tells us that existing SSL frameworks are actually minimizing the same idealized loss, which is to learn features that best match the data similarity kernel defined by the augmentations used.We show how this idealized loss can be reformulated to a functionally equivalent loss that is more efficient to compute.We study the implicit bias of using gradient descent to minimize our reformulated loss function, and find that using a stronger orthogonalization constraint with a reduced projector dimensionality should yield good representations.Furthermore, the theory tells us that approximating the reformulated loss should be improved by increasing the number of augmentations, and as such using multiple augmentations should lead to improved convergence.We empirically verify our findings on CIFAR, STL and Imagenet datasets, wherein we demonstrate an improved linear readout performance when training a ResNet-backbone using our theoretically grounded recommendations. Remarkably, we also demonstrate that by leveraging these insights, we can reduce the pretraining dataset size by up to 2$\times$ while maintaining downstream accuracy simply by using more data augmentations. Taken together, our work provides theoretically grounded recommendations that can be used to improve SSL convergence and efficiency.

Our work tackles the computational challenges of contrastive learning methods, particularly for the pretraining of Vision Transformers (ViTs). Despite the effectiveness of contrastive learning, the substantial computational resources required for training often hinder their practical application. To mitigate this issue, we propose an acceleration framework, leveraging ViT's unique ability to generalize across inputs of varying sequence lengths. Our method employs a mix of sequence compression strategies, including randomized token dropout and flexible patch scaling, to reduce the cost of gradient estimation and accelerate convergence. We further provide an in-depth analysis of the gradient estimation error of various acceleration strategies as well as their impact on downstream tasks, offering valuable insights into the trade-offs between acceleration and performance. We also propose a novel procedure to identify an optimal acceleration schedule to adjust the sequence compression ratios to the training progress, ensuring efficient training without sacrificing downstream performance. Our approach significantly reduces computational overhead across various self-supervised learning algorithms on large-scale datasets. In ImageNet, our method achieves speedups of 4$\times$ in MoCo, 3.3$\times$ in SimCLR, and 2.5$\times$ in DINO, demonstrating substantial efficiency gains.

Despite their remarkable successes, state-of-the-art large language models (LLMs), including vision-and-language models (VLMs) and unimodal language models (ULMs), fail to understand precise semantics. For example, semantically equivalent sentences expressed using different lexical compositions elicit diverging representations. The degree of this divergence and its impact on encoded semanticsis not very well understood. In this paper, we introduce the SUGARCREPE++ dataset to analyze the sensitivity of VLMs and ULMs to lexical and semantic alterations. Each sample in SUGARCREPE++ dataset consists of an image and a corresponding triplet of captions: a pair of semantically equivalent but lexically different positive captions and one hard negative caption. This poses a 3-way semantic (in)equivalence problem to the language models. We comprehensively evaluate VLMs and ULMs that differ in architecture, pre-training objectives and datasets to benchmark the performance of SUGARCREPE++ dataset. Experimental results highlight the difficulties of VLMs in distinguishing between lexical and semantic variations, particularly to object attributes and spatial relations. AlthoughVLMs with larger pre-training datasets, model sizes, and multiple pre-training objectives achieve better performance on SUGARCREPE++, there is a significant opportunity for improvement. We show that all the models which achieve better performance on compositionality datasets need not perform equally well on SUGARCREPE++ signifying that compositionality alone may not be sufficientfor understanding semantic and lexical alterations. Given the importance of the property that the SUGARCREPE++ dataset targets, it serves as a new challenge to the vision-and-language community.

Zero-shot learning methods typically assume that the new, unseen classes encountered during deployment come from the same distribution as the the classes in the training set. However, real-world scenarios often involve class distribution shifts (e.g., in age or gender for person identification), posing challenges for zero-shot classifiers that rely on learned representations from training classes. In this work, we propose and analyze a model that assumes that the attribute responsible for the shift is unknown in advance. We show that in this setting, standard training may lead to non-robust representations. To mitigate this, we develop an algorithm for learning robust representations in which (a) synthetic data environments are constructed via hierarchical sampling, and (b) environment balancing penalization, inspired by out-of-distribution problems, is applied. We show that our algorithm improves generalization to diverse class distributions in both simulations and experiments on real-world datasets.

Current studies on adversarial robustness mainly focus on aggregating \textit{local} robustness results from a set of data samples to evaluate and rank different models. However, the local statistics may not well represent the true \textit{global} robustness of the underlying unknown data distribution. To address this challenge, this paper makes the first attempt to present a new framework, called \textit{GREAT Score}, for global robustness evaluation of adversarial perturbation using generative models. Formally, GREAT Score carries the physical meaning of a global statistic capturing a mean certified attack-proof perturbation level over all samples drawn from a generative model. For finite-sample evaluation, we also derive a probabilistic guarantee on the sample complexity and the difference between the sample mean and the true mean. GREAT Score has several advantages: (1) Robustness evaluations using GREAT Score are efficient and scalable to large models, by sparing the need of running adversarial attacks. In particular, we show high correlation and significantly reduced computation cost of GREAT Score when compared to the attack-based model ranking on RobustBench \cite{croce2021robustbench}. (2) The use of generative models facilitates the approximation of the unknown data distribution. In our ablation study with different generative adversarial networks (GANs), we observe consistency between global robustness evaluation and the quality of GANs. (3) GREAT Score can be used for remote auditing of privacy-sensitive black-box models, as demonstrated by our robustness evaluation on several online facial recognition services.

Datasets often suffer severe selection bias; clinical labels are only available on patients for whom doctors ordered medical exams. To assess model performance outside the support of available data, we present a computational framework for adaptive labeling, providing cost-efficient model evaluations under severe distribution shifts. We formulate the problem as a Markov Decision Process over states defined by posterior beliefs on model performance. Each batch of new labels incurs a “state transition” to sharper beliefs, and we choose batches to minimize uncertainty on model performance at the end of the label collection process. Instead of relying on high-variance REINFORCE policy gradient estimators that do not scale, our adaptive labeling policy is optimized using path-wise policy gradients computed by auto-differentiating through simulated roll-outs. Our framework is agnostic to different uncertainty quantification approaches and highlights the virtue of planning in adaptive labeling. On synthetic and real datasets, we empirically demonstrate even a one-step lookahead policy substantially outperforms active learning-inspired heuristics.

Deep neural networks have been known to be vulnerable to adversarial examples, which are inputs that are modified slightly to fool the network into making incorrect predictions. This has led to a significant amount of research on evaluating the robustness of these networks against such perturbations. One particularly important robustness metric is the robustness to minimal $\ell_{2}$ adversarial perturbations. However, existing methods for evaluating this robustness metric are either computationally expensive or not very accurate. In this paper, we introduce a new family of adversarial attacks that strike a balance between effectiveness and computational efficiency. Our proposed attacks are generalizations of the well-known DeepFool (DF) attack, while they remain simple to understand and implement. We demonstrate that our attacks outperform existing methods in terms of both effectiveness and computational efficiency. Our proposed attacks are also suitable for evaluating the robustness of large models and can be used to perform adversarial training (AT) to achieve state-of-the-art robustness to minimal $\ell_{2}$ adversarial perturbations.

The implicit bias of gradient descent has long been considered the primary mechanism explaining the superior generalization of over-parameterized neural networks without overfitting, even when the training error is zero. However, the implicit bias toward adversarial robustness has rarely been considered in the research community, although it is crucial for the trustworthiness of machine learning models. To fill this gap, in this paper, we explore whether consecutive layers collaborate to strengthen adversarial robustness during gradient descent. By quantifying this collaboration between layers using our proposed concept, co-correlation, we demonstrate a monotonically increasing trend in co-correlation, which implies a decreasing trend in adversarial robustness during gradient descent. Additionally, we observe different behaviours between narrow and wide neural networks during gradient descent. We conducted extensive experiments that verified our proposed theorems.

Self-training often falls short under distribution shifts due to an increased discrepancy between prediction confidence and actual accuracy. This typically necessitates computationally demanding methods such as neighborhood or ensemble-based label corrections. Drawing inspiration from insights on early learning regularization, we develop a principled method to improve self-training under distribution shifts based on temporal consistency. Specifically, we build an uncertainty-aware temporal ensemble with a simple relative thresholding. Then, this ensemble smooths noisy pseudo labels to promote selective temporal consistency. We show that our temporal ensemble is asymptotically correct and our label smoothing technique can reduce the optimality gap of self-training. Our extensive experiments validate that our approach consistently improves self-training performances by 8% to 16% across diverse distribution shift scenarios without a computational overhead. Besides, our method exhibits attractive properties, such as improved calibration performance and robustness to different hyperparameter choices.

Due to the increasing popularity of Artificial Intelligence (AI), more and more backdoor attacks are designed to mislead Deep Neural Network (DNN) predictions by manipulating training samples or processes. Although backdoor attacks have been investigated in various scenarios, they still suffer from the problems of both low fidelity of poisoned samples and non-negligible transfer in latent space, which make them easily identified by existing backdoor detection algorithms. To overcome this weakness, this paper proposes a novel frequency-based backdoor attack method named WaveAttack, which obtains high-frequency image features through Discrete Wavelet Transform (DWT) to generate highly stealthy backdoor triggers. By introducing an asymmetric frequency obfuscation method, our approach adds an adaptive residual to the training and inference stages to improve the impact of triggers, thus further enhancing the effectiveness of WaveAttack. Comprehensive experimental results show that, WaveAttack can not only achieve higher effectiveness than state-of-the-art backdoor attack methods, but also outperform them in the fidelity of images (i.e., by up to 28.27\% improvement in PSNR, 1.61\% improvement in SSIM, and 70.59\% reduction in IS). Our code is available at https://github.com/BililiCode/WaveAttack.

Deployed machine learning systems require some mechanism to detect out-of-distribution (OOD) inputs. Existing research mainly focuses on one type of distribution shift: detecting samples from novel classes, absent from the training set. However, real-world systems encounter a broad variety of anomalous inputs, and the OOD literature neglects this diversity. This work categorizes five distinct types of distribution shifts and critically evaluates the performance of recent OOD detection methods on each of them. We publicly release our benchmark under the name BROAD (Benchmarking Resilience Over Anomaly Diversity). We find that while these methods excel in detecting novel classes, their performances are inconsistent across other types of distribution shifts. In other words, they can only reliably detect unexpected inputs that they have been specifically designed to expect. As a first step toward broad OOD detection, we learn a Gaussian mixture generative model for existing detection scores, enabling an ensemble detection approach that is more consistent and comprehensive for broad OOD detection, with improved performances over existing methods. We release code to build BROAD to facilitate a more comprehensive evaluation of novel OOD detectors.

Conventional notions of generalization often fail to describe the ability of learned models to capture meaningful information from dynamical data. A neural network that learns complex dynamics with a small test error may still fail to reproduce its \emph{physical} behavior, including associated statistical moments and Lyapunov exponents. To address this gap, we propose an ergodic theoretic approach to generalization of complex dynamical models learned from time series data. Our main contribution is to define and analyze generalization of a broad suite of neural representations of classes of ergodic systems, including chaotic systems, in a way that captures emulating underlying invariant, physical measures. Our results provide theoretical justification for why regression methods for generators of dynamical systems (Neural ODEs) fail to generalize, and why their statistical accuracy improves upon adding Jacobian information during training. We verify our results on a number of ergodic chaotic systems and neural network parameterizations, including MLPs, ResNets, Fourier Neural layers, and RNNs.

Deep learning has achieved tremendous success. However, unlike SVMs, which provide direct decision criteria and can be trained with a small dataset, it still has significant weaknesses due to its requirement for massive datasets during training and the black-box characteristics on decision criteria. This paper addresses these issues by identifying support vectors in deep learning models. To this end, we propose the DeepKKT condition, an adaptation of the traditional Karush-Kuhn-Tucker (KKT) condition for deep learning models, and confirm that generated Deep Support Vectors (DSVs) using this condition exhibit properties similar to traditional support vectors. This allows us to apply our method to few-shot dataset distillation problems and alleviate the black-box characteristics of deep learning models. Additionally, we demonstrate that the DeepKKT condition can transform conventional classification models into generative models with high fidelity, particularly as latent generation models using class labels as latent variables. We validate the effectiveness of DSVs using common datasets (ImageNet, CIFAR10 and CIFAR100) on the general architectures (ResNet and ConvNet), proving their practical applicability.

This paper analyzes the inverse relationship between the order of partial differential equations (PDEs) and the convergence of gradient descent in physics-informed neural networks (PINNs) with the power of ReLU activation. The integration of the PDE into a loss function endows PINNs with a distinctive feature to require computing derivatives of model up to the PDE order. Although it has been empirically observed that PINNs encounter difficulties in convergence when dealing with high-order or high-dimensional PDEs, a comprehensive theoretical understanding of this issue remains elusive. This paper offers theoretical support for this pathological behavior by demonstrating that the gradient flow converges in a lower probability when the PDE order is higher. In addition, we show that PINNs struggle to address high-dimensional problems because the influence of dimensionality on convergence is exacerbated with increasing PDE order. To address the pathology, we use the insights garnered to consider variable splitting that decomposes the high-order PDE into a system of lower-order PDEs. We prove that by reducing the differential order, the gradient flow of variable splitting is more likely to converge to the global optimum. Furthermore, we present numerical experiments in support of our theoretical claims.

This paper studies the properties of solutions to multi-task shallow ReLU neural network learning problems, wherein the network is trained to fit a dataset with minimal sum of squared weights. Remarkably, the solutions learned for each individual task resemble those obtained by solving a kernel method, revealing a novel connection between neural networks and kernel methods. It is known that single-task neural network training problems are equivalent to minimum norm interpolation problem in a non-Hilbertian Banach space, and that the solutions of such problems are generally non-unique. In contrast, we prove that the solutions to univariate-input, multi-task neural network interpolation problems are almost always unique, and coincide with the solution to a minimum-norm interpolation problem in a first-order Sobolev (reproducing kernel) Hilbert Space. We also demonstrate a similar phenomenon in the multivariate-input case; specifically, we show that neural network training problems with a large number of diverse tasks are approximately equivalent to an $\ell^2$ (Hilbert space) minimization problem over a fixed kernel determined by the optimal neurons.

This work presents a modification of the self-attention dynamics proposed in Geshkovski et al to better reflect the practically relevant, causally masked attention used in transformer architectures for generative AI. This modification translates into an interacting particle system that cannot be interpreted as a mean-field gradient flow. Despite this loss of structure, we significantly strengthen the results of Geshkovski et al in this context: While previous rigorous results focused on cases where all three matrices (key, query, and value) were scaled identities, we prove asymptotic convergence to a single cluster for arbitrary key-query matrices and value matrix equal to the identity.Additionally, we establish a connection to the classical R\'enyi parking problem from combinatorial geometry to make initial theoretical steps towards demonstrating the existence of meta-stable states.

Recent advancements in visualizing deep neural networks provide insights into their structures and mesh extraction from Continuous Piecewise Affine (CPWA) functions. Meanwhile, developments in neural surface representation learning incorporate non-linear positional encoding, addressing issues like spectral bias; however, this poses challenges in applying mesh extraction techniques based on CPWA functions. Focusing on trilinear interpolating methods as positional encoding, we present theoretical insights and an analytical mesh extraction, showing the transformation of hypersurfaces to flat planes within the trilinear region under the eikonal constraint. Moreover, we introduce a method for approximating intersecting points among three hypersurfaces contributing to broader applications. We empirically validate correctness and parsimony through chamfer distance and efficiency, and angular distance, while examining the correlation between the eikonal loss and the planarity of the hypersurfaces.

While synthetic data hold great promise for privacy protection, their statistical analysis poses significant challenges that necessitate innovative solutions. The use of deep generative models (DGMs) for synthetic data generation is known to induce considerable bias and imprecision into synthetic data analyses, compromising their inferential utility as opposed to original data analyses. This bias and uncertainty can be substantial enough to impede statistical convergence rates, even in seemingly straightforward analyses like mean calculation. The standard errors of such estimators then exhibit slower shrinkage with sample size than the typical 1 over root-$n$ rate. This complicates fundamental calculations like p-values and confidence intervals, with no straightforward remedy currently available. In response to these challenges, we propose a new strategy that targets synthetic data created by DGMs for specific data analyses. Drawing insights from debiased and targeted machine learning, our approach accounts for biases, enhances convergence rates, and facilitates the calculation of estimators with easily approximated large sample variances. We exemplify our proposal through a simulation study on toy data and two case studies on real-world data, highlighting the importance of tailoring DGMs for targeted data analysis. This debiasing strategy contributes to advancing the reliability and applicability of synthetic data in statistical inference.

Deep learning models can exhibit what appears to be a sudden ability to solve a new problem as training time, training data, or model size increases, a phenomenon known as emergence. In this paper, we present a framework where each new ability (a skill) is represented as a basis function. We solve a simple multi-linear model in this skill-basis, finding analytic expressions for the emergence of new skills, as well as for scaling laws of the loss with training time, data size, model size, and optimal compute. We compare our detailed calculations to direct simulations of a two-layer neural network trained on multitask sparse parity, where the tasks in the dataset are distributed according to a power-law. Our simple model captures, using a single fit parameter, the sigmoidal emergence of multiple new skills as training time, data size or model size increases in the neural network.

The manifold hypothesis presumes that high-dimensional data lies on or near a low-dimensional manifold. While the utility of encoding geometric structure has been demonstrated empirically, rigorous analysis of its impact on the learnability of neural networks is largely missing. Several recent results have established hardness results for learning feedforward and equivariant neural networks under i.i.d. Gaussian or uniform Boolean data distributions. In this paper, we investigate the hardness of learning under the manifold hypothesis. We ask, which minimal assumptions on the curvature and regularity of the manifold, if any, render the learning problem efficiently learnable. We prove that learning is hard under input manifolds of bounded curvature by extending proofs of hardness in the SQ and cryptographic settings for boolean data inputs to the geometric setting. On the other hand, we show that additional assumptions on the volume of the data manifold alleviate these fundamental limitations and guarantee learnability via a simple interpolation argument. Notable instances of this regime are manifolds which can be reliably reconstructed via manifold learning. Looking forward, we comment on and empirically explore intermediate regimes of manifolds, which have heterogeneous features commonly found in real world data.

The spectacular results achieved in machine learning, including the recent advances in generative AI, rely on large data collections. On the opposite, intelligent processes in nature arises without the need for such collections, but simply by on-line processing of the environmental information. In particular, natural learning processes rely on mechanisms where data representation and learning are intertwined in such a way to respect spatiotemporal locality. This paper shows that such a feature arises from a pre-algorithmic view of learning that is inspired by related studies in Theoretical Physics. We show that the algorithmic interpretation of the derived “laws of learning”, which takes the structure of Hamiltonian equations, reduces to Backpropagation when the speed of propagation goes to infinity. This opens the doors to machine learning studies based on full on-line information processing that are based on the replacement of Backpropagation with the proposed spatiotemporal local algorithm.

Bounds on the smallest eigenvalue of the neural tangent kernel (NTK) are a key ingredient in the analysis of neural network optimization and memorization. However, existing results require distributional assumptions on the data and are limited to a high-dimensional setting, where the input dimension $d_0$ scales at least logarithmically in the number of samples $n$. In this work we remove both of these requirements and instead provide bounds in terms of a measure of distance between data points: notably these bounds hold with high probability even when $d_0$ is held constant versus $n$. We prove our results through a novel application of the hemisphere transform.

We introduce Mini-Sequence Transformer (MsT), a simple and effective methodology for highly efficient and accurate LLM training with extremely long sequences. MsT partitions input sequences and iteratively processes mini-sequences to reduce intermediate memory usage. Integrated with activation recomputation, it enables significant memory savings in both forward and backward passes. In experiments with the Llama3-8B model, with MsT, we measure no degradation in throughput or convergence even with 12x longer sequences than standard implementations. MsT is fully general, implementation-agnostic, and requires minimal code changes to integrate with existing LLM training frameworks. Integrated with the huggingface library, MsT successfully extends the maximum context length of Qwen, Mistral, and Gemma-2 by 12-24x.

In tabular prediction tasks, tree-based models combined with automated feature engineering methods often outperform deep learning approaches that rely on learned representations. While these feature engineering techniques are effective, they typically depend on a pre-defined search space and primarily use validation scores for feature selection, thereby missing valuable insights from previous experiments.To address these limitations, we propose a novel tabular learning framework that utilizes large language models (LLMs), termed Optimizing Column feature generator with decision Tree reasoning (OCTree). Our key idea is to leverage the reasoning capabilities of LLMs to identify effective feature generation rules without manually specifying the search space and provide language-based reasoning information highlighting past experiments as feedback for iterative rule improvements. We use decision trees to convey this reasoning information, as they can be easily represented in natural language, effectively providing knowledge from prior experiments (i.e., the impact of the generated features on performance) to the LLMs. Our empirical results demonstrate that OCTree consistently enhances the performance of various prediction models across diverse benchmarks, outperforming competing automated feature engineering methods. Code is available at https://github.com/jaehyun513/OCTree.

Despite the widespread use of statistical prior models in various fields, such models for neural network gradients have long been overlooked. The inherent challenge stems from their high-dimensional structures and complex interdependencies, which complicate effective modeling. In this work, we demonstrate the potential of large language models (LLMs) to act as gradient priors in a zero-shot setting. We examine the property by considering lossless gradient compression -- a critical application in distributed learning -- that depends heavily on precise probability modeling. To achieve this, we introduce LM-GC, a novel method that integrates LLMs with arithmetic coding. Our technique converts plain gradients into text-like formats, enhancing token efficiency by up to 38 times compared to their plain representations. We ensure that this data conversion maintains a close alignment with the structure of plain gradients and the symbols commonly recognized by LLMs. Our experiments indicate that LM-GC surpasses existing state-of-the-art lossless compression methods, improving compression rates by 10\% up to 21\% across various datasets and architectures. Additionally, our approach shows promising compatibility with lossy compression techniques such as quantization and sparsification. These findings highlight the significant potential of LLMs as a model for effectively handling gradients. We will release the source code upon publication.

Outlier Features (OFs) are neurons whose activation magnitudes significantly exceed the average over a neural network's (NN) width. They are well known to emerge during standard transformer training and have the undesirable effect of hindering quantisation in afflicted models. Despite their practical importance, little is known behind why OFs emerge during training, nor how one can minimise them.Our work focuses on the above questions, first identifying several quantitative metrics, such as the kurtosis over neuron activation norms, to measure OFs. With these metrics, we study how architectural and optimisation choices influence OFs, and provide practical insights to minimise OFs during training. As highlights, we introduce a novel unnormalised transformer block, the Outlier Protected block, and present a previously unknown benefit of non-diagonal preconditioning optimisers, finding both approaches to significantly reduce OFs and improve quantisation without compromising convergence speed, at scales of up to 7B parameters. Notably, our combination of OP block and non-diagonal preconditioner (SOAP) achieves 14.87 weight-and-activation int8 perplexity (from 14.71 in standard precision), compared to 63.4 int8 perplexity (from 16.00) with a default OF-prone combination of Pre-Norm model and Adam, when quantising OPT-125m models post-training.

Hyperparameter Optimization (HPO) plays a pivotal role in unleashing the potential of iterative machine learning models. This paper addresses a crucial aspect that has largely been overlooked in HPO: the impact of uncertainty in ML model training. The paper introduces the concept of uncertainty-aware HPO and presents a novel approach called the UQ-guided scheme for quantifying uncertainty. This scheme offers a principled and versatile method to empower HPO techniques in handling model uncertainty during their exploration of the candidate space.By constructing a probabilistic model and implementing probability-driven candidate selection and budget allocation, this approach enhances the quality of the resulting model hyperparameters. It achieves a notable performance improvement of over 50\% in terms of accuracy regret and exploration time.

The proliferation of large language models (LLMs) has led to the adoption of Mixture-of-Experts (MoE) architectures that dynamically leverage specialized subnetworks for improved efficiency and performance. Despite their benefits, MoE models face significant challenges during inference, including inefficient memory management and suboptimal batching, due to misaligned design choices between the model architecture and the system policies. Furthermore, the conventional approach of training MoEs from scratch is increasingly prohibitive in terms of cost. In this paper, we propose a novel framework $\textit{Read-ME}$ that transforms pre-trained dense LLMs into smaller MoE models (in contrast to ``upcycling" generalist MoEs), avoiding the high costs of ground-up training. Our approach employs activation sparsity to extract experts. To compose experts, we examine the widely-adopted layer-wise router design and show its redundancy, and thus we introduce the pre-gating router decoupled from the MoE backbone that facilitates system-friendly pre-computing and lookahead scheduling, enhancing expert-aware batching and caching.Our codesign therefore addresses critical gaps on both the algorithmic and system fronts, establishing a scalable and efficient alternative for LLM inference in resource-constrained settings.$\textit{Read-ME}$ outperforms other popular open-source dense models of similar scales, achieving improvements of up to 10.1\% on MMLU, and improving mean end-to-end latency up to 6.1\%. Codes are available at: \url{https://github.com/VITA-Group/READ-ME}.

Group theory has been used in machine learning to provide a theoretically grounded approach for incorporating known symmetry transformations in tasks from robotics to protein modeling. In these applications, equivariant neural networks use knownsymmetry groups with predefined representations to learn over geometric input data. We propose MatrixNet, a neural network architecture that learns matrix representations of group element inputs instead of using predefined representations. MatrixNet achieves higher sample efficiency and generalization over several standard baselines in prediction tasks over the several finite groups and the Artin braid group. We also show that MatrixNet respects group relations allowing generalization to group elements of greater word length than in the training set. Our code is available at https://github.com/lucas-laird/MatrixNet.

Computation graphs are Directed Acyclic Graphs (DAGs) where the nodes correspond to mathematical operations and are used widely as abstractions in optimizations of neural networks. The device placement problem aims to identify optimal allocations of those nodes to a set of (potentially heterogeneous) devices. Existing approaches rely on two types of architectures known as grouper-placer and encoder-placer, respectively. In this work, we bridge the gap between encoder-placer and grouper-placer techniques and propose a novel framework for the task of device placement, relying on smaller computation graphs extracted from the OpenVINO toolkit. The framework consists of five steps, including graph coarsening, node representation learning and policy optimization. It facilitates end-to-end training and takes into account the DAG nature of the computation graphs. We also propose a model variant, inspired by graph parsing networks and complex network analysis, enabling graph representation learning and jointed, personalized graph partitioning, using an unspecified number of groups. To train the entire framework, we use reinforcement learning using the execution time of the placement as a reward. We demonstrate the flexibility and effectiveness of our approach through multiple experiments with three benchmark models, namely Inception-V3, ResNet, and BERT. The robustness of the proposed framework is also highlighted through an ablation study. The suggested placements improve the inference speed for the benchmark models by up to $58.2\%$ over CPU execution and by up to $60.24\%$ compared to other commonly used baselines.

We contribute NeuralSolver, a novel recurrent solver that can efficiently and consistently extrapolate, i.e., learn algorithms from smaller problems (in terms of observation size) and execute those algorithms in large problems. Contrary to previous recurrent solvers, NeuralSolver can be naturally applied in both same-size problems, where the input and output sizes are the same, and in different-size problems, where the size of the input and output differ. To allow for this versatility, we design NeuralSolver with three main components: a recurrent module, that iteratively processes input information at different scales, a processing module, responsible for aggregating the previously processed information, and a curriculum-based training scheme, that improves the extrapolation performance of the method.To evaluate our method we introduce a set of novel different-size tasks and we show that NeuralSolver consistently outperforms the prior state-of-the-art recurrent solvers in extrapolating to larger problems, considering smaller training problems and requiring less parameters than other approaches.

It is generally accepted that starting neural networks training with large learning rates (LRs) improves generalization. Following a line of research devoted to understanding this effect, we conduct an empirical study in a controlled setting focusing on two questions: 1) how large an initial LR is required for obtaining optimal quality, and 2) what are the key differences between models trained with different LRs? We discover that only a narrow range of initial LRs slightly above the convergence threshold lead to optimal results after fine-tuning with a small LR or weight averaging. By studying the local geometry of reached minima, we observe that using LRs from this optimal range allows for the optimization to locate a basin that only contains high-quality minima. Additionally, we show that these initial LRs result in a sparse set of learned features, with a clear focus on those most relevant for the task. In contrast, starting training with too small LRs leads to unstable minima and attempts to learn all features simultaneously, resulting in poor generalization. Conversely, using initial LRs that are too large fails to detect a basin with good solutions and extract meaningful patterns from the data.

With the increasing complexity of generative AI models, post-training quantization (PTQ) has emerged as a promising solution for deploying hyper-scale models on edge devices such as mobile and TVs.Existing PTQ schemes, however, consume considerable time and resources, which could be a bottleneck in real situations where frequent model updates and multiple hyperparameter tunings are required.As a cost-effective alternative, learning-free PTQ schemes have been proposed. However, the performance is somewhat limited because they cannot consider the inter-layer dependency within the attention module, which is a significant feature of Transformers.In this paper, we thus propose a novel PTQ algorithm that balances accuracy and efficiency.The key idea of the proposed algorithm called aespa is to perform quantization layer-wise for efficiency while targeting attention-wise reconstruction to consider the cross-layer dependency.Through extensive experiments on various language models and complexity analysis, we demonstrate that aespa is accurate and efficient in quantizing Transformer models. The code will be available at https: //github.com/SamsungLabs/aespa.

Kaplan et al. and Hoffmann et al. developed influential scaling laws for the optimal model size as a function of the compute budget, but these laws yield substantially different predictions. We explain the discrepancy by reproducing the Kaplan scaling law on two datasets (OpenWebText2 and RefinedWeb) and identifying three factors causing the difference: last layer computational cost, warmup duration, and scale-dependent optimizer tuning. With these factors corrected, we obtain excellent agreement with the Hoffmann et al. (i.e., "Chinchilla") scaling law. Counter to a hypothesis of Hoffmann et al., we find that careful learning rate decay is not essential for the validity of their scaling law. As a secondary result, we derive scaling laws for the optimal learning rate and batch size, finding that tuning the AdamW $\beta_2$ parameter is essential at lower batch sizes.

With the increasing inference cost of machine learning models, there is a growing interest in models with fast and efficient inference. Recently, an approach for learning logic gate networks directly via a differentiable relaxation was proposed. Logic gate networks are faster than conventional neural network approaches because their inference only requires logic gate operators such as NAND, OR, and XOR, which are the underlying building blocks of current hardware and can be efficiently executed. We build on this idea, extending it by deep logic gate tree convolutions, logical OR pooling, and residual initializations. This allows scaling logic gate networks up by over one order of magnitude and utilizing the paradigm of convolution. On CIFAR-10, we achieve an accuracy of 86.29% using only 61 million logic gates, which improves over the SOTA while being 29x smaller.

Overparameterized stochastic differential equation (SDE) models have achieved remarkable success in various complex environments, such as PDE-constrained optimization, stochastic control and reinforcement learning, financial engineering, and neural SDEs. These models often feature system evolution coefficients that are parameterized by a high-dimensional vector $\theta \in \mathbb{R}^n$, aiming to optimize expectations of the SDE, such as a value function, through stochastic gradient ascent. Consequently, designing efficient gradient estimators for which the computational complexity scales well with $n$ is of significant interest. This paper introduces a novel unbiased stochastic gradient estimator—the generator gradient estimator—for which the computation time remains stable in $n$. In addition to establishing the validity of our methodology for general SDEs with jumps, we also perform numerical experiments that test our estimator in linear-quadratic control problems parameterized by high-dimensional neural networks. The results show a significant improvement in efficiency compared to the widely used pathwise differentiation method: Our estimator achieves near-constant computation times, increasingly outperforms its counterpart as $n$ increases, and does so without compromising estimation variance. These empirical findings highlight the potential of our proposed methodology for optimizing SDEs in contemporary applications.

Recent advancements in Text-to-Image models have raised significant safety concerns about their potential misuse for generating inappropriate or Not-Safe-For-Work contents, despite existing countermeasures such as Not-Safe-For-Work classifiers or model fine-tuning for inappropriate concept removal. Addressing this challenge, our study unveils GuardT2I a novel moderation framework that adopts a generative approach to enhance Text-to-Image models’ robustness against adversarial prompts. Instead of making a binary classification, GuardT2I utilizes a large language model to conditionally transform text guidance embeddings within the Text-to-Image models into natural language for effective adversarial prompt detection, without compromising the models’ inherent performance. Our extensive experiments reveal that GuardT2I outperforms leading commercial solutions like OpenAI-Moderation and Microsoft Azure Moderator by a significant margin across diverse adversarial scenarios. Our framework is available at https://github.com/cure-lab/GuardT2I.

Learning from AI feedback (LAIF) is a popular paradigm for improving the instruction-following abilities of powerful pre-trained language models. LAIF first performs supervised fine-tuning (SFT) using demonstrations from a teacher model and then further fine-tunes the model with reinforcement learning (RL) or direct preference optimization (DPO), using feedback from a critic model. While recent popular open-source models have demonstrated substantial improvements in performance from the RL step, in this paper we question whether the complexity of this RL step is truly warranted for AI feedback. We show that the improvements of the RL step are virtually entirely due to the widespread practice of using a weaker teacher model (e.g. GPT-3.5) for SFT data collection than the critic (e.g., GPT-4) used for AI feedback generation. Specifically, we show that simple supervised fine-tuning with GPT-4 as the teacher outperforms existing LAIF pipelines. More generally, we find that the gains from LAIF vary substantially across base model families, test-time evaluation protocols, and critic models. Finally, we provide a mechanistic explanation for when SFT may outperform the full two-step LAIF pipeline as well as suggestions for making LAIF maximally useful in practice.

Optimal transport (OT) barycenters are a mathematically grounded way of averaging probability distributions while capturing their geometric properties. In short, the barycenter task is to take the average of a collection of probability distributions w.r.t. given OT discrepancies. We propose a novel algorithm for approximating the continuous Entropic OT (EOT) barycenter for arbitrary OT cost functions. Our approach is built upon the dual reformulation of the EOT problem based on weak OT, which has recently gained the attention of the ML community. Beyond its novelty, our method enjoys several advantageous properties: (i) we establish quality bounds for the recovered solution; (ii) this approach seamlessly interconnects with the Energy-Based Models (EBMs) learning procedure enabling the use of well-tuned algorithms for the problem of interest; (iii) it provides an intuitive optimization scheme avoiding min-max, reinforce and other intricate technical tricks. For validation, we consider several low-dimensional scenarios and image-space setups, including non-Euclidean cost functions. Furthermore, we investigate the practical task of learning the barycenter on an image manifold generated by a pretrained generative model, opening up new directions for real-world applications. Our code is available at https://github.com/justkolesov/EnergyGuidedBarycenters.

This paper studies Generative Flow Networks (GFlowNets), which learn to sample objects proportionally to a given reward function through the trajectory of state transitions. In this work, we observe that GFlowNets tend to under-exploit the high-reward objects due to training on insufficient number of trajectories, which may lead to a large gap between the estimated flow and the (known) reward value. In response to this challenge, we propose a pessimistic backward policy for GFlowNets (PBP-GFN), which maximizes the observed flow to align closely with the true reward for the object. We extensively evaluate PBP-GFN across eight benchmarks, including hyper-grid environment, bag generation, structured set generation, molecular generation, and four RNA sequence generation tasks. In particular, PBP-GFN enhances the discovery of high-reward objects, maintains the diversity of the objects, and consistently outperforms existing methods.

In the realm of music AI, arranging rich and structured multi-track accompaniments from a simple lead sheet presents significant challenges. Such challenges include maintaining track cohesion, ensuring long-term coherence, and optimizing computational efficiency. In this paper, we introduce a novel system that leverages prior modelling over disentangled style factors to address these challenges. Our method presents a two-stage process: initially, a piano arrangement is derived from the lead sheet by retrieving piano texture styles; subsequently, a multi-track orchestration is generated by infusing orchestral function styles into the piano arrangement. Our key design is the use of vector quantization and a unique multi-stream Transformer to model the long-term flow of the orchestration style, which enables flexible, controllable, and structured music generation. Experiments show that by factorizing the arrangement task into interpretable sub-stages, our approach enhances generative capacity while improving efficiency. Additionally, our system supports a variety of music genres and provides style control at different composition hierarchies. We further show that our system achieves superior coherence, structure, and overall arrangement quality compared to existing baselines.

Adapting large language models (LLMs) for specific tasks usually involves fine-tuning through reinforcement learning with human feedback (RLHF) on preference data. While these data often come from diverse labelers' groups (e.g., different demographics, ethnicities, company teams, etc.), traditional RLHF approaches adopt a "one-size-fits-all" approach, i.e., they indiscriminately assume and optimize a single preference model, thus not being robust to unique characteristics and needs of the various groups. To address this limitation, we propose a novel Group Robust Preference Optimization (GRPO) method to align LLMs to individual groups' preferences robustly. Our approach builds upon reward-free direct preference optimization methods, but unlike previous approaches, it seeks a robust policy which maximizes the worst-case group performance. To achieve this, GRPO adaptively and sequentially weights the importance of different groups, prioritizing groups with worse cumulative loss. We theoretically study the feasibility of GRPO and analyze its convergence for the log-linear policy class. By fine-tuning LLMs with GRPO using diverse group-based global opinion data, we significantly improved performance for the worst-performing groups, reduced loss imbalances across groups, and improved probability accuracies compared to non-robust baselines.

Recent progress in generative models has stimulated significant innovations in many fields, such as image generation and chatbots. Despite their success, these models often produce sketchy and misleading solutions for complex multi-agent decision-making problems because they miss the trial-and-error experience and reasoning as humans. To address this limitation, we explore a paradigm that integrates a language-guided simulator into the multi-agent reinforcement learning pipeline to enhance the generated answer. The simulator is a world model that separately learns dynamics and reward, where the dynamics model comprises an image tokenizer as well as a causal transformer to generate interaction transitions autoregressively, and the reward model is a bidirectional transformer learned by maximizing the likelihood of trajectories in the expert demonstrations under language guidance. Given an image of the current state and the task description, we use the world model to train the joint policy and produce the image sequence as the answer by running the converged policy on the dynamics model. The empirical results demonstrate that this framework can improve the answers for multi-agent decision-making problems by showing superior performance on the training and unseen tasks of the StarCraft Multi-Agent Challenge benchmark. In particular, it can generate consistent interaction sequences and explainable reward functions at interaction states, opening the path for training generative models of the future.

In recent years, the integration of vision and language understanding has led to significant advancements in artificial intelligence, particularly through Vision-Language Models (VLMs). However, existing VLMs face challenges in handling real-world applications with complex scenes and multiple objects, as well as aligning their focus with the diverse attention patterns of human users. In this paper, we introduce gaze information, feasibly collected by ubiquitous wearable devices such as MR glasses, as a proxy for human attention to guide VLMs. We propose a novel approach, Voila-A, for gaze alignment to enhance the effectiveness of these models in real-world applications. First, we collect hundreds of minutes of gaze data to demonstrate that we can mimic human gaze modalities using localized narratives. We then design an automatic data annotation pipeline utilizing GPT-4 to generate the VOILA-COCO dataset. Additionally, we introduce a new model VOILA-A that integrate gaze information into VLMs while maintain pretrained knowledge from webscale dataset. We evaluate Voila-A using a hold-out validation set and a newly collected VOILA-GAZE testset, which features real-life scenarios captured with a gaze-tracking device. Our experimental results demonstrate that Voila-A significantly outperforms several baseline models. By aligning model attention with human gaze patterns, Voila-A paves the way for more intuitive, user-centric VLMs and fosters engaging human-AI interaction across a wide range of applications.

Diffusion models (DMs) have achieved remarkable success in text-to-image generation, but they also pose safety risks, such as the potential generation of harmful content and copyright violations. The techniques of machine unlearning, also known as concept erasing, have been developed to address these risks. However, these techniques remain vulnerable to adversarial prompt attacks, which can prompt DMs post-unlearning to regenerate undesired images containing concepts (such as nudity) meant to be erased. This work aims to enhance the robustness of concept erasing by integrating the principle of adversarial training (AT) into machine unlearning, resulting in the robust unlearning framework referred to as AdvUnlearn. However, achieving this effectively and efficiently is highly nontrivial. First, we find that a straightforward implementation of AT compromises DMs’ image generation quality post-unlearning. To address this, we develop a utility-retaining regularization on an additional retain set, optimizing the trade-off between concept erasure robustness and model utility in AdvUnlearn. Moreover, we identify the text encoder as a more suitable module for robustification compared to UNet, ensuring unlearning effectiveness. And the acquired text encoder can serve as a plug-and-play robust unlearner for various DM types. Empirically, we perform extensive experiments to demonstrate the robustness advantage of AdvUnlearn across various DM unlearning scenarios, including the erasure of nudity, objects, and style concepts. In addition to robustness, AdvUnlearn also achieves a balanced tradeoff with model utility. To our knowledge, this is the first work to systematically explore robust DM unlearning through AT, setting it apart from existing methods that overlook robustness in concept erasing. Codes are available at https://github.com/OPTML-Group/AdvUnlearn.Warning: This paper contains model outputs that may be offensive in nature.

Over the several recent years, there has been a boom in development of Flow Matching (FM) methods for generative modeling. One intriguing property pursued by the community is the ability to learn flows with straight trajectories which realize the Optimal Transport (OT) displacements. Straightness is crucial for the fast integration (inference) of the learned flow's paths. Unfortunately, most existing flow straightening methods are based on non-trivial iterative FM procedures which accumulate the error during training or exploit heuristics based on minibatch OT. To address these issues, we develop and theoretically justify the novel Optimal Flow Matching approach which allows recovering the straight OT displacement for the quadratic transport in just one FM step. The main idea of our approach is the employment of vector field for FM which are parameterized by convex functions. The code of our OFM implementation and the conducted experiments is available at https://github.com/Jhomanik/Optimal-Flow-Matching

Navigating the vast chemical space of druggable compounds is a formidable challenge in drug discovery, where generative models are increasingly employed to identify viable candidates. Conditional 3D structure-based drug design (3D-SBDD) models, which take into account complex three-dimensional interactions and molecular geometries, are particularly promising. Scaffold hopping is an efficient strategy that facilitates the identification of similar active compounds by strategically modifying the core structure of molecules, effectively narrowing the wide chemical space and enhancing the discovery of drug-like products. However, the practical application of 3D-SBDD generative models is hampered by their slow processing speeds. To address this bottleneck, we introduce TurboHopp, an accelerated pocket-conditioned 3D scaffold hopping model that merges the strategic effectiveness of traditional scaffold hopping with rapid generation capabilities of consistency models. This synergy not only enhances efficiency but also significantly boosts generation speeds, achieving up to 30 times faster inference speed as well as superior generation quality compared to existing diffusion-based models, establishing TurboHopp as a powerful tool in drug discovery. Supported by faster inference speed, we further optimize our model, using Reinforcement Learning for Consistency Models (RLCM), to output desirable molecules. We demonstrate the broad applicability of TurboHopp across multiple drug discovery scenarios, underscoring its potential in diverse molecular settings.

Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative models and, in particular, diffusion models. However, current molecular diffusion models are tailored towards a specific downstream task and lack adaptability. We introduce UniGuide, a framework for controlled geometric guidance of unconditional diffusion models that allows flexible conditioning during inference without the requirement of extra training or networks. We show how applications such as structure-based, fragment-based, and ligand-based drug design are formulated in the UniGuide framework and demonstrate on-par or superior performance compared to specialised models. Offering a more versatile approach, UniGuide has the potential to streamline the development of molecular generative models, allowing them to be readily used in diverse application scenarios.

Despite Flow Matching and diffusion models having emerged as powerful generative paradigms for continuous variables such as images and videos, their application to high-dimensional discrete data, such as language, is still limited. In this work, we present Discrete Flow Matching, a novel discrete flow paradigm designed specifically for generating discrete data. Discrete Flow Matching offers several key contributions: (i) it works with a general family of probability paths interpolating between source and target distributions; (ii) it allows for a generic formula for sampling from these probability paths using learned posteriors such as the probability denoiser ($x$-prediction) and noise-prediction ($\epsilon$-prediction); (iii) practically, focusing on specific probability paths defined with different schedulers improves generative perplexity compared to previous discrete diffusion and flow models; and (iv) by scaling Discrete Flow Matching models up to 1.7B parameters, we reach 6.7% Pass@1 and 13.4% Pass@10 on HumanEval and 6.7% Pass@1 and 20.6% Pass@10 on 1-shot MBPP coding benchmarks. Our approach is capable of generating high-quality discrete data in a non-autoregressive fashion, significantly closing the gap between autoregressive models and discrete flow models.

Adding additional guidance to pretrained diffusion models has become an increasingly popular research area, with extensive applications in computer vision, reinforcement learning, and AI for science. Recently, several studies have proposed training-free loss-based guidance by using off-the-shelf networks pretrained on clean images. This approach enables zero-shot conditional generation for universal control formats, which appears to offer a free lunch in diffusion guidance. In this paper, we aim to develop a deeper understanding of training-free guidance, as well as overcome its limitations. We offer a theoretical analysis that supports training-free guidance from the perspective of optimization, distinguishing it from classifier-based (or classifier-free) guidance. To elucidate their drawbacks, we theoretically demonstrate that training-free guidance is more susceptible to misaligned gradients and exhibits slower convergence rates compared to classifier guidance. We then introduce a collection of techniques designed to overcome the limitations, accompanied by theoretical rationale and empirical evidence. Our experiments in image and motion generation confirm the efficacy of these techniques.

We present a new method for making diffusion models faster to sample. The method distills many-step diffusion models into few-step models by matching conditional expectations of the clean data given noisy data along the sampling trajectory. Our approach extends recently proposed one-step methods to the multi-step case, and provides a new perspective by interpreting these approaches in terms of moment matching. By using up to 8 sampling steps, we obtain distilled models that outperform not only their one-step versions but also their original many-step teacher models, obtaining new state-of-the-art results on the Imagenet dataset. We also show promising results on a large text-to-image model where we achieve fast generation of high resolution images directly in image space, without needing autoencoders or upsamplers.

Diffusion-based generative models have demonstrated their powerful performance across various tasks, but this comes at a cost of the slow sampling speed. To achieve both efficient and high-quality synthesis, various distillation-based accelerated sampling methods have been developed recently. However, they generally require time-consuming fine tuning with elaborate designs to achieve satisfactory performance in a specific number of function evaluation (NFE), making them difficult to employ in practice. To address this issue, we propose **S**imple and **F**ast **D**istillation (SFD) of diffusion models, which simplifies the paradigm used in existing methods and largely shortens their fine-tuning time up to $1000\times$. We begin with a vanilla distillation-based sampling method and boost its performance to state of the art by identifying and addressing several small yet vital factors affecting the synthesis efficiency and quality. Our method can also achieve sampling with variable NFEs using a single distilled model. Extensive experiments demonstrate that SFD strikes a good balance between the sample quality and fine-tuning costs in few-step image generation task. For example, SFD achieves 4.53 FID (NFE=2) on CIFAR-10 with only **0.64 hours** of fine-tuning on a single NVIDIA A100 GPU.

Pretrained diffusion models (DMs) have recently been popularly used in solving inverse problems (IPs). The existing methods mostly interleave iterative steps in the reverse diffusion process and iterative steps to bring the iterates closer to satisfying the measurement constraint. However, such interleaving methods struggle to produce final results that look like natural objects of interest (i.e., manifold feasibility) and fit the measurement (i.e., measurement feasibility), especially for nonlinear IPs. Moreover, their capabilities to deal with noisy IPs with unknown types and levels of measurement noise are unknown. In this paper, we advocate viewing the reverse process in DMs as a function and propose a novel plug-in method for solving IPs using pretrained DMs, dubbed DMPlug. DMPlug addresses the issues of manifold feasibility and measurement feasibility in a principled manner, and also shows great potential for being robust to unknown types and levels of noise. Through extensive experiments across various IP tasks, including two linear and three nonlinear IPs, we demonstrate that DMPlug consistently outperforms state-of-the-art methods, often by large margins especially for nonlinear IPs.

Generative modeling over discrete data has recently seen numerous success stories, with applications spanning language modeling, biological sequence design, and graph-structured molecular data. The predominant generative modeling paradigm for discrete data is still autoregressive, with more recent alternatives based on diffusion or flow-matching falling short of their impressive performance in continuous data settings, such as image or video generation. In this work, we introduce Fisher-Flow, a novel flow-matching model for discrete data. Fisher-Flow takes a manifestly geometric perspectiveby considering categorical distributions over discrete data as points residing on a statistical manifold equipped with its natural Riemannian metric: the \emph{Fisher-Rao metric}. As a result, we demonstrate discrete data itself can be continuously reparameterised to points on the positive orthant of the $d$-hypersphere $\mathbb{S}^d_+$, which allows us to define flows that map any source distribution to target in a principled manner by transporting mass along (closed-form) geodesics of $\mathbb{S}^d_+$. Furthermore, the learned flows in Fisher-Flow can be further bootstrapped by leveraging Riemannian optimal transport leading to improved training dynamics. We prove that the gradient flow induced by Fisher-FLow is optimal in reducing the forward KL divergence. We evaluate Fisher-Flow on an array of synthetic and diverse real-world benchmarks, including designing DNA Promoter, and DNA Enhancer sequences. Empirically, we find that Fisher-Flow improves over prior diffusion and flow-matching models on these benchmarks.

In Large Language Model (LLM) inference, the output length of an LLM request is typically regarded as not known a priori. Consequently, most LLM serving systems employ a simple First-come-first-serve (FCFS) scheduling strategy, leading to Head-Of-Line (HOL) blocking and reduced throughput and service quality. In this paper, we reexamine this assumption -- we show that, although predicting the exact generation length of each request is infeasible, it is possible to predict the relative ranks of output lengths in a batch of requests, using learning to rank. The ranking information offers valuable guidance for scheduling requests. Building on this insight, we develop a novel scheduler for LLM inference and serving that can approximate the shortest-job-first (SJF) schedule better than existing approaches. We integrate this scheduler with the state-of-the-art LLM serving system and show significant performance improvement in several important applications: 2.8x lower latency in chatbot serving and 6.5x higher throughput in synthetic data generation. Our code is available at https://github.com/hao-ai-lab/vllm-ltr.git

Most advances in 3D Generative Adversarial Networks (3D GANs) largely depend on ray casting-based volume rendering, which incurs demanding rendering costs. One promising alternative is rasterization-based 3D Gaussian Splatting (3D-GS), providing a much faster rendering speed and explicit 3D representation. In this paper, we exploit Gaussian as a 3D representation for 3D GANs by leveraging its efficient and explicit characteristics. However, in an adversarial framework, we observe that a na\"ive generator architecture suffers from training instability and lacks the capability to adjust the scale of Gaussians. This leads to model divergence and visual artifacts due to the absence of proper guidance for initialized positions of Gaussians and densification to manage their scales adaptively. To address these issues, we introduce GSGAN, a generator architecture with a hierarchical multi-scale Gaussian representation that effectively regularizes the position and scale of generated Gaussians. Specifically, we design a hierarchy of Gaussians where finer-level Gaussians are parameterized by their coarser-level counterparts; the position of finer-level Gaussians would be located near their coarser-level counterparts, and the scale would monotonically decrease as the level becomes finer, modeling both coarse and fine details of the 3D scene. Experimental results demonstrate that ours achieves a significantly faster rendering speed (×100) compared to state-of-the-art 3D consistent GANs with comparable 3D generation capability.

Large Language Models (LLMs) have made remarkable progress in processing extensive contexts, with the Key-Value (KV) cache playing a vital role in enhancing their performance. However, the growth of the KV cache in response to increasing input length poses challenges to memory and time efficiency. To address this problem, this paper introduces SnapKV, an innovative and fine-tuning-free approach that efficiently minimizes KV cache size while still delivering comparable performance in real-world applications.We discover that each attention head in the model consistently focuses on specific prompt attention features during generation. Meanwhile, this robust pattern can be obtained from an `observation' window located at the end of the prompts. Drawing on this insight, SnapKV automatically compresses KV caches by selecting clustered important KV positions for each attention head. Our approach significantly reduces the growing computational overhead and memory footprint when processing long input sequences. Specifically, SnapKV achieves a consistent decoding speed with a 3.6x increase in generation speed and an 8.2x enhancement in memory efficiency compared to baseline when processing inputs of 16K tokens. At the same time, it maintains comparable performance to baseline models across 16 long sequence datasets. Moreover, SnapKV can process up to 380K context tokens on a single A100-80GB GPU using HuggingFace implementation with minor changes, exhibiting only a negligible accuracy drop in the Needle-in-a-Haystack test. Further comprehensive studies suggest SnapKV's potential for practical applications.

Large Language Models (LLMs) have long held sway in the realms of artificial intelligence research.Numerous efficient techniques, including weight pruning, quantization, and distillation, have been embraced to compress LLMs, targeting memory reduction and inference acceleration, which underscore the redundancy in LLMs.However, most model compression techniques concentrate on weight optimization, overlooking the exploration of optimal architectures.Besides, traditional architecture search methods, limited by the elevated complexity with extensive parameters, struggle to demonstrate their effectiveness on LLMs.In this paper, we propose a training-free architecture search framework to identify optimal subnets that preserve the fundamental strengths of the original LLMs while achieving inference acceleration.Furthermore, after generating subnets that inherit specific weights from the original LLMs, we introduce a reformation algorithm that utilizes the omitted weights to rectify the inherited weights with a small amount of calibration data.Compared with SOTA training-free structured pruning works that can generate smaller networks, our method demonstrates superior performance across standard benchmarks.Furthermore, our generated subnets can directly reduce the usage of GPU memory and achieve inference acceleration.

Despite recent advancements in high-fidelity human reconstruction techniques, the requirements for densely captured images or time-consuming per-instance optimization significantly hinder their applications in broader scenarios. To tackle these issues, we present HumanSplat, which predicts the 3D Gaussian Splatting properties of any human from a single input image in a generalizable manner.Specifically, HumanSplat comprises a 2D multi-view diffusion model and a latent reconstruction Transformer with human structure priors that adeptly integrate geometric priors and semantic features within a unified framework. A hierarchical loss that incorporates human semantic information is devised to achieve high-fidelity texture modeling and impose stronger constraints on the estimated multiple views. Comprehensive experiments on standard benchmarks and in-the-wild images demonstrate that HumanSplat surpasses existing state-of-the-art methods in achieving photorealistic novel-view synthesis. Project page: https://humansplat.github.io.

When evaluating stimuli reconstruction results it is tempting to assume that higher fidelity text and image generation is due to an improved understanding of the brain or more powerful signal extraction from neural recordings. However, in practice, new reconstruction methods could improve performance for at least three other reasons: learning more about the distribution of stimuli, becoming better at reconstructing text or images in general, or exploiting weaknesses in current image and/or text evaluation metrics. Here we disentangle how much of the reconstruction is due to these other factors vs. productively using the neural recordings. We introduce BrainBits, a method that uses a bottleneck to quantify the amount of signal extracted from neural recordings that is actually necessary to reproduce a method's reconstruction fidelity. We find that it takes surprisingly little information from the brain to produce reconstructions with high fidelity. In these cases, it is clear that the priors of the methods' generative models are so powerful that the outputs they produce extrapolate far beyond the neural signal they decode. Given that reconstructing stimuli can be improved independently by either improving signal extraction from the brain or by building more powerful generative models, improving the latter may fool us into thinking we are improving the former. We propose that methods should report a method-specific random baseline, a reconstruction ceiling, and a curve of performance as a function of bottleneck size, with the ultimate goal of using more of the neural recordings.

As text-to-image (T2I) synthesis models increase in size, they demand higher inference costs due to the need for more expensive GPUs with larger memory, which makes it challenging to reproduce these models in addition to the restricted access to training datasets. Our study aims to reduce these inference costs and explores how far the generative capabilities of T2I models can be extended using only publicly available datasets and open-source models. To this end, by using the de facto standard text-to-image model, Stable Diffusion XL (SDXL), we present three key practices in building an efficient T2I model: (1) Knowledge distillation: we explore how to effectively distill the generation capability of SDXL into an efficient U-Net and find that self-attention is the most crucial part. (2) Data: despite fewer samples, high-resolution images with rich captions are more crucial than a larger number of low-resolution images with short captions. (3) Teacher: Step-distilled Teacher allows T2I models to reduce the noising steps. Based on these findings, we build two types of efficient text-to-image models, called KOALA-Turbo & -Lightning, with two compact U-Nets (1B & 700M), reducing the model size up to 54% and 69% of the SDXL U-Net. In particular, the KOALA-Lightning-700M is 4 times faster than SDXL while still maintaining satisfactory generation quality. Moreover, unlike SDXL, our KOALA models can generate 1024px high-resolution images on consumer-grade GPUs with 8GB of VRAMs (3060Ti). We believe that our KOALA models will have a significant practical impact, serving as cost-effective alternatives to SDXL for academic researchers and general users in resource-constrained environments.

The recent introduction of Diffusion Transformers (DiTs) has demonstrated exceptional capabilities in image generation by using a different backbone architecture, departing from traditional U-Nets and embracing the scalable nature of transformers. Despite their advanced capabilities, the wide deployment of DiTs, particularly for real-time applications, is currently hampered by considerable computational demands at the inference stage. Post-training Quantization (PTQ) has emerged as a fast and data-efficient solution that can significantly reduce computation and memory footprint by using low-bit weights and activations. However, its applicability to DiTs has not yet been explored and faces non-trivial difficulties due to the unique design of DiTs. In this paper, we propose PTQ4DiT, a specifically designed PTQ method for DiTs. We discover two primary quantization challenges inherent in DiTs, notably the presence of salient channels with extreme magnitudes and the temporal variability in distributions of salient activation over multiple timesteps. To tackle these challenges, we propose Channel-wise Salience Balancing (CSB) and Spearmen's $\rho$-guided Salience Calibration (SSC). CSB leverages the complementarity property of channel magnitudes to redistribute the extremes, alleviating quantization errors for both activations and weights. SSC extends this approach by dynamically adjusting the balanced salience to capture the temporal variations in activation. Additionally, to eliminate extra computational costs caused by PTQ4DiT during inference, we design an offline re-parameterization strategy for DiTs. Experiments demonstrate that our PTQ4DiT successfully quantizes DiTs to 8-bit precision (W8A8) while preserving comparable generation ability and further enables effective quantization to 4-bit weight precision (W4A8) for the first time.

Conditional diffusion models can create unseen images in various settings, aiding image interpolation. Interpolation in latent spaces is well-studied, but interpolation with specific conditions like text or image is less understood. Common approaches interpolate linearly in the conditioning space but tend to result in inconsistent images with poor fidelity. This work introduces a novel training-free technique named \textbf{Attention Interpolation via Diffusion (AID)}. AID has two key contributions: \textbf{1)} a fused inner/outer interpolated attention layer to boost image consistency and fidelity; and \textbf{2)} selection of interpolation coefficients via a beta distribution to increase smoothness. Additionally, we present an AID variant called \textbf{Prompt-guided Attention Interpolation via Diffusion (PAID)}, which \textbf{3)} treats interpolation as a condition-dependent generative process. Experiments demonstrate that our method achieves greater consistency, smoothness, and efficiency in condition-based interpolation, aligning closely with human preferences. Furthermore, PAID offers substantial benefits for compositional generation, controlled image editing, image morphing and image-controlled generation, all while remaining training-free.

Custom diffusion models (CDMs) have attracted widespread attention due to their astonishing generative ability for personalized concepts. However, most existing CDMs unreasonably assume that personalized concepts are fixed and cannot change over time. Moreover, they heavily suffer from catastrophic forgetting and concept neglect on old personalized concepts when continually learning a series of new concepts. To address these challenges, we propose a novel Concept-Incremental text-to-image Diffusion Model (CIDM), which can resolve catastrophic forgetting and concept neglect to learn new customization tasks in a concept-incremental manner. Specifically, to surmount the catastrophic forgetting of old concepts, we develop a concept consolidation loss and an elastic weight aggregation module. They can explore task-specific and task-shared knowledge during training, and aggregate all low-rank weights of old concepts based on their contributions during inference. Moreover, in order to address concept neglect, we devise a context-controllable synthesis strategy that leverages expressive region features and noise estimation to control the contexts of generated images according to user conditions. Experiments validate that our CIDM surpasses existing custom diffusion models. The source codes are available at https://github.com/JiahuaDong/CIFC.

3D generation guided by text-to-image diffusion models enables the creation of visually compelling assets. However previous methods explore generation based on image or text. The boundaries of creativity are limited by what can be expressed through words or the images that can be sourced. We present YouDream, a method to generate high-quality anatomically controllable animals. YouDream is guided using a text-to-image diffusion model controlled by 2D views of a 3D pose prior. Our method is capable of generating novel imaginary animals that previous text-to-3D generative methods are unable to create. Additionally, our method can preserve anatomic consistency in the generated animals, an area where prior approaches often struggle. Moreover, we design a fully automated pipeline for generating commonly observed animals. To circumvent the need for human intervention to create a 3D pose, we propose a multi-agent LLM that adapts poses from a limited library of animal 3D poses to represent the desired animal. A user study conducted on the outcomes of YouDream demonstrates the preference of the animal models generated by our method over others. Visualizations and code are available at https://youdream3d.github.io/.

Diffusion models generate new samples by progressively decreasing the noise from the initially provided random distribution. This inference procedure generally utilizes a trained neural network numerous times to obtain the final output, creating significant latency and energy consumption on digital electronic hardware such as GPUs. In this study, we demonstrate that the propagation of a light beam through a transparent medium can be programmed to implement a denoising diffusion model on image samples. This framework projects noisy image patterns through passive diffractive optical layers, which collectively only transmit the predicted noise term in the image. The optical transparent layers, which are trained with an online training approach, backpropagating the error to the analytical model of the system, are passive and kept the same across different steps of denoising. Hence this method enables high-speed image generation with minimal power consumption, benefiting from the bandwidth and energy efficiency of optical information processing.

Text-to-image (T2I) diffusion models, when fine-tuned on a few personal images, can generate visuals with a high degree of consistency. However, such fine-tuned models are not robust; they often fail to compose with concepts of pretrained model or other fine-tuned models. To address this, we propose a novel fine-tuning objective, dubbed Direct Consistency Optimization, which controls the deviation between fine-tuning and pretrained models to retain the pretrained knowledge during fine-tuning. Through extensive experiments on subject and style customization, we demonstrate that our method positions itself on a superior Pareto frontier between subject (or style) consistency and image-text alignment over all previous baselines; it not only outperforms regular fine-tuning objective in image-text alignment, but also shows higher fidelity to the reference images than the method that fine-tunes with additional prior dataset. More importantly, the models fine-tuned with our method can be merged without interference, allowing us to generate custom subjects in a custom style by composing separately customized subject and style models. Notably, we show that our approach achieves better prompt fidelity and subject fidelity than those post-optimized for merging regular fine-tuned models.

Recent research in tabular data synthesis has focused on single tables, whereas real-world applications often involve complex data with tens or hundreds of interconnected tables. Previous approaches to synthesizing multi-relational (multi-table) data fall short in two key aspects: scalability for larger datasets and capturing long-range dependencies, such as correlations between attributes spread across different tables. Inspired by the success of diffusion models in tabular data modeling, we introduce \textbf{C}luster \textbf{La}tent \textbf{Va}riable guided \textbf{D}enoising \textbf{D}iffusion \textbf{P}robabilistic \textbf{M}odels (ClavaDDPM). This novel approach leverages clustering labels as intermediaries to model relationships between tables, specifically focusing on foreign key constraints. ClavaDDPM leverages the robust generation capabilities of diffusion models while incorporating efficient algorithms to propagate the learned latent variables across tables. This enables ClavaDDPM to capture long-range dependencies effectively. Extensive evaluations on multi-table datasets of varying sizes show that ClavaDDPM significantly outperforms existing methods for these long-range dependencies while remaining competitive on utility metrics for single-table data.

Spectrograms are 2D representations of sound that look very different from the images found in our visual world. And natural images, when played as spectrograms, make unnatural sounds. In this paper, we show that it is possible to synthesize spectrograms that simultaneously look like natural images and sound like natural audio. We call these visual spectrograms images that sound. Our approach is simple and zero-shot, and it leverages pre-trained text-to-image and text-to-spectrogram diffusion models that operate in a shared latent space. During the reverse process, we denoise noisy latents with both the audio and image diffusion models in parallel, resulting in a sample that is likely under both models. Through quantitative evaluations and perceptual studies, we find that our method successfully generates spectrograms that align with a desired audio prompt while also taking the visual appearance of a desired image prompt.

We introduce a novel score-based diffusion framework named Twigs that incorporates multiple co-evolving flows for enriching conditional generation tasks. Specifically, a central or trunk diffusion process is associated with a primary variable (e.g., graph structure), and additional offshoot or stem processes are dedicated to dependent variables (e.g., graph properties or labels). A new strategy, which we call loop guidance, effectively orchestrates the flow of information between the trunk and the stem processes during sampling. This approach allows us to uncover intricate interactions and dependencies, and unlock new generative capabilities. We provide extensive experiments to demonstrate strong performance gains of the proposed method over contemporary baselines in the context of conditional graph generation, underscoring the potential of Twigs in challenging generative tasks such as inverse molecular design and molecular optimization. Code is available at https://github.com/Aalto-QuML/Diffusion_twigs.

The remarkable instruction-following capability of large language models (LLMs) has sparked a growing interest in automatically finding good prompts, i.e., prompt optimization. Most existing works follow the scheme of selecting from a pre-generated pool of candidate prompts. However, these designs mainly focus on the generation strategy, while limited attention has been paid to the selection method. Especially, the cost incurred during the selection (e.g., accessing LLM and evaluating the responses) is rarely explicitly considered. To overcome this limitation, this work provides a principled framework, TRIPLE, to efficiently perform prompt selection under an explicit budget constraint. TRIPLE is built on a novel connection established between prompt optimization and fixed-budget best arm identification (BAI-FB) in multi-armed bandits (MAB); thus, it is capable of leveraging the rich toolbox from BAI-FB systematically and also incorporating unique characteristics of prompt optimization. Extensive experiments on multiple well-adopted tasks using various LLMs demonstrate the remarkable performance improvement of TRIPLE over baselines while satisfying the limited budget constraints. As an extension, variants of TRIPLE are proposed to efficiently select examples for few-shot prompts, also achieving superior empirical performance.

Large language models (LLMs) have demonstrated impressive capabilities in various tasks using the in-context learning (ICL) paradigm. However, their effectiveness is often compromised by inherent bias, leading to prompt brittleness—sensitivity to design settings such as example selection, order, and prompt formatting. Previous studies have addressed LLM bias through external adjustment of model outputs, but the internal mechanisms that lead to such bias remain unexplored. Our work delves into these mechanisms, particularly investigating how feedforward neural networks (FFNs) and attention heads result in the bias of LLMs. By Interpreting the contribution of individual FFN vectors and attention heads, we identify the biased LLM components that skew LLMs' prediction toward specific labels. To mitigate these biases, we introduce UniBias, an inference-only method that effectively identifies and eliminates biased FFN vectors and attention heads. Extensive experiments across 12 NLP datasets demonstrate that UniBias significantly enhances ICL performance and alleviates prompt brittleness of LLMs.

Recent research has shown that Transformers with linear attention are capable of in-context learning (ICL) by implementing a linear estimator through gradient descent steps. However, the existing results on the optimization landscape apply under stylized settings where task and feature vectors are assumed to be IID and the attention weights are fully parameterized. In this work, we develop a stronger characterization of the optimization and generalization landscape of ICL through contributions on architectures, low-rank parameterization, and correlated designs: (1) We study the landscape of 1-layer linear attention and 1-layer H3, a state-space model. Under a suitable correlated design assumption, we prove that both implement 1-step preconditioned gradient descent. We show that thanks to its native convolution filters, H3 also has the advantage of implementing sample weighting and outperforming linear attention in suitable settings. (2) By studying correlated designs, we provide new risk bounds for retrieval augmented generation (RAG) and task-feature alignment which reveal how ICL sample complexity benefits from distributional alignment. (3) We derive the optimal risk for low-rank parameterized attention weights in terms of covariance spectrum. Through this, we also shed light on how LoRA can adapt to a new distribution by capturing the shift between task covariances. Experimental results corroborate our theoretical findings. Overall, this work explores the optimization and risk landscape of ICL in practically meaningful settings and contributes to a more thorough understanding of its mechanics.

The efficacy of large language models (LLMs) in understanding and generating natural language has aroused a wide interest in developing prompt-based methods to harness the power of black-box LLMs. Existing methodologies usually prioritize a global optimization for finding the global optimum, which however will perform poorly in certain tasks. This thus motivates us to re-think the necessity of finding a global optimum in prompt optimization. To answer this, we conduct a thorough empirical study on prompt optimization and draw two major insights. Contrasting with the rarity of global optimum, local optima are usually prevalent and well-performed, which can be more worthwhile for efficient prompt optimization (Insight I). The choice of the input domain, covering both the generation and the representation of prompts, affects the identification of well-performing local optima (Insight II). Inspired by these insights, we propose a novel algorithm, namely localized zeroth-order prompt optimization (ZOPO), which incorporates a Neural Tangent Kernel-based derived Gaussian process into standard zeroth-order optimization for an efficient search of well-performing local optima in prompt optimization. Remarkably, ZOPO outperforms existing baselines in terms of both the optimization performance and the query efficiency, which we demonstrate through extensive experiments.

Large language models (LLMs) have shown impressive capabilities in real-world applications. The capability of *in-context learning* (ICL) allows us to adapt an LLM to downstream tasks by including input-label exemplars in the prompt without model fine-tuning. However, the quality of these exemplars in the prompt greatly impacts performance, highlighting the need for an effective automated exemplar selection method. Recent studies have explored retrieval-based approaches to select exemplars tailored to individual test queries, which can be undesirable due to extra test-time computation and an increased risk of data exposure. Moreover, existing methods fail to adequately account for the impact of exemplar ordering on the performance. On the other hand, the impact of the *instruction*, another essential component in the prompt given to the LLM, is often overlooked in existing exemplar selection methods. To address these challenges, we propose a novel method named $\texttt{EASE}$, which leverages the hidden embedding from a pre-trained language model to represent ordered sets of exemplars and uses a neural bandit algorithm to optimize the sets of exemplars *while accounting for exemplar ordering*. Our $\texttt{EASE}$ can efficiently find an ordered set of exemplars that *performs well for all test queries* from a given task, thereby eliminating test-time computation. Importantly, $\texttt{EASE}$ can be readily extended to *jointly optimize both the exemplars and the instruction*. Through extensive empirical evaluations (including novel tasks), we demonstrate the superiority of $\texttt{EASE}$ over existing methods, and reveal practical insights about the impact of exemplar selection on ICL, which may be of independent interest. Our code is available at https://github.com/ZhaoxuanWu/EASE-Prompt-Optimization.

Transformer-based large language models (LLMs) have displayed remarkable creative prowess and emergence capabilities. Existing empirical studies have revealed a strong connection between these LLMs' impressive emergence abilities and their in-context learning (ICL) capacity, allowing them to solve new tasks using only task-specific prompts without further fine-tuning. On the other hand, existing empirical and theoretical studies also show that there is a regularity of the multi-concept encoded semantic representation behind transformer-based LLMs. However, existing theoretical work fail to build up an understanding of the connection between this semantic regularity and the innovative power of ICL. Additionally, prior work often focuses on simplified, unrealistic scenarios with linear transformers or unrealistic loss functions, and due to their technical limitations, they come up with results exhibiting only linear or sub-linear convergence rates. In contrast, this work provides a fine-grained mathematical analysis to show how transformers leverage the multi-concept semantics of words to enable powerful ICL and excellent out-of-distribution ICL abilities, offering insights into how transformers innovate solutions for new unseen tasks encoded with multiple cross-concept semantics. Inspired by empirical studies on the latent geometry of LLMs, the analysis is based on a concept-based low-noise sparse coding prompt model. Leveraging advanced techniques, this work showcases the exponential 0-1 loss convergence over the highly non-convex training dynamics, which pioneeringly incorporates the challenges of softmax self-attention, ReLU-activated MLPs, and cross-entropy loss. Empirical simulations corroborate the theoretical findings.

Existing approaches to diffusion-based inverse problem solvers frame the signal recovery task as a probabilistic sampling episode, where the solution is drawn from the desired posterior distribution. This framework suffers from several critical drawbacks, including the intractability of the conditional likelihood function, strict dependence on the score network approximation, and poor $\mathbf{x}_0$ prediction quality. We demonstrate that these limitations can be sidestepped by reframing the generative process as a discrete optimal control episode. We derive a diffusion-based optimal controller inspired by the iterative Linear Quadratic Regulator (iLQR) algorithm. This framework is fully general and able to handle any differentiable forward measurement operator, including super-resolution, inpainting, Gaussian deblurring, nonlinear deblurring, and even highly nonlinear neural classifiers. Furthermore, we show that the idealized posterior sampling equation can be recovered as a special case of our algorithm. We then evaluate our method against a selection of neural inverse problem solvers, and establish a new baseline in image reconstruction with inverse problems.

Diffusion-based image super-resolution (SR) models have attracted substantial interest due to their powerful image restoration capabilities. However, prevailing diffusion models often struggle to strike an optimal balance between efficiency and performance. Typically, they either neglect to exploit the potential of existing extensive pretrained models, limiting their generative capacity, or they necessitate a dozens of forward passes starting from random noises, compromising inference efficiency. In this paper, we present DoSSR, a $\textbf{Do}$main $\textbf{S}$hift diffusion-based SR model that capitalizes on the generative powers of pretrained diffusion models while significantly enhancing efficiency by initiating the diffusion process with low-resolution (LR) images. At the core of our approach is a domain shift equation that integrates seamlessly with existing diffusion models. This integration not only improves the use of diffusion prior but also boosts inference efficiency. Moreover, we advance our method by transitioning the discrete shift process to a continuous formulation, termed as DoS-SDEs. This advancement leads to the fast and customized solvers that further enhance sampling efficiency. Empirical results demonstrate that our proposed method achieves state-of-the-art performance on synthetic and real-world datasets, while notably requiring $\textbf{\emph{only 5 sampling steps}}$. Compared to previous diffusion prior based methods, our approach achieves a remarkable speedup of 5-7 times, demonstrating its superior efficiency.

Synthesizing time series data is pivotal in modern society, aiding effective decision making and ensuring privacy preservation in various scenarios. Time series are associated with various attributes, including trends, seasonality, and external information such as location. Recent research has predominantly focused on random unconditional synthesis or conditional synthesis. Nonetheless, these paradigms generate time series from scratch and are incapable of manipulating existing time series samples. This paper introduces a novel task, called Time Series Editing (TSE), to synthesize time series by manipulating existing time series. The objective is to modify the given time series according to the specified attributes while preserving other properties unchanged. This task is not trivial due to the inadequacy of data coverage and the intricate relationships between time series and their attributes. To address these issues, we introduce a novel diffusion model, called TEdit. The proposed TEdit is trained using a novel bootstrap learning algorithm that effectively enhances the coverage of the original data. It is also equipped with an innovative multi-resolution modeling and generation paradigm to capture the complex relationships between time series and their attributes. Experimental results demonstrate the efficacy of TEdit for editing specified attributes upon the existing time series data. The project page is at https://seqml.github.io/tse.

High-dimensional data commonly lies on low-dimensional submanifolds, and estimating the local intrinsic dimension (LID) of a datum -- i.e. the dimension of the submanifold it belongs to -- is a longstanding problem. LID can be understood as the number of local factors of variation: the more factors of variation a datum has, the more complex it tends to be. Estimating this quantity has proven useful in contexts ranging from generalization in neural networks to detection of out-of-distribution data, adversarial examples, and AI-generated text. The recent successes of deep generative models present an opportunity to leverage them for LID estimation, but current methods based on generative models produce inaccurate estimates, require more than a single pre-trained model, are computationally intensive, or do not exploit the best available deep generative models: diffusion models (DMs). In this work, we show that the Fokker-Planck equation associated with a DM can provide an LID estimator which addresses the aforementioned deficiencies. Our estimator, called FLIPD, is easy to implement and compatible with all popular DMs. Applying FLIPD to synthetic LID estimation benchmarks, we find that DMs implemented as fully-connected networks are highly effective LID estimators that outperform existing baselines. We also apply FLIPD to natural images where the true LID is unknown. Despite being sensitive to the choice of network architecture, FLIPD estimates remain a useful measure of relative complexity; compared to competing estimators, FLIPD exhibits a consistently higher correlation with image PNG compression rate and better aligns with qualitative assessments of complexity. Notably, FLIPD is orders of magnitude faster than other LID estimators, and the first to be tractable at the scale of Stable Diffusion.

Consistency Models (CMs) have made significant progress in accelerating the generation of diffusion models. However, their application to high-resolution, text-conditioned image generation in the latent space remains unsatisfactory. In this paper, we identify three key flaws in the current design of Latent Consistency Models~(LCMs). We investigate the reasons behind these limitations and propose Phased Consistency Models (PCMs), which generalize the design space and address the identified limitations. Our evaluations demonstrate that PCMs outperform LCMs across 1--16 step generation settings. While PCMs are specifically designed for multi-step refinement, they achieve comparable 1-step generation results to previously state-of-the-art specifically designed 1-step methods. Furthermore, we show the methodology of PCMs is versatile and applicable to video generation, enabling us to train the state-of-the-art few-step text-to-video generator. Our code is available at https://github.com/G-U-N/Phased-Consistency-Model.

Molecular representation learning has shown great success in advancing AI-based drug discovery. A key insight of many recent works is that the 3D geometric structure of molecules provides essential information about their physicochemical properties. Recently, denoising diffusion probabilistic models have achieved impressive performance in molecular 3D conformation generation. However, most existing molecular diffusion models treat each atom as an independent entity, overlooking the dependency among atoms within the substructures. This paper introduces a novel approach that enhances molecular representation learning by incorporating substructural information in the diffusion model framework. We propose a novel diffusion model termed SubgDiff for involving the molecular subgraph information in diffusion. Specifically, SubgDiff adopts three vital techniques: i) subgraph prediction, ii) expectation state, and iii) k-step same subgraph diffusion, to enhance the perception of molecular substructure in the denoising network. Experiments on extensive downstream tasks, especially the molecular force predictions, demonstrate the superior performance of our approach.

Recent advances in prompt optimization have notably enhanced the performance of pre-trained language models (PLMs) on downstream tasks. However, the potential of optimized prompts on domain generalization has been under-explored. To explore the nature of prompt generalization on unknown domains, we conduct pilot experiments and find that (i) Prompts gaining more attention weight from PLMs’ deep layers are more generalizable and (ii) Prompts with more stable attention distributions in PLMs’ deep layers are more generalizable. Thus, we offer a fresh objective towards domain-generalizable prompts optimization named ''Concentration'', which represents the ''lookback'' attention from the current decoding token to the prompt tokens, to increase the attention strength on prompts and reduce the fluctuation of attention distribution.We adapt this new objective to popular soft prompt and hard prompt optimization methods, respectively. Extensive experiments demonstrate that our idea improves comparison prompt optimization methods by 1.42% for soft prompt generalization and 2.16% for hard prompt generalization in accuracy on the multi-source domain generalization setting, while maintaining satisfying in-domain performance. The promising results validate the effectiveness of our proposed prompt optimization objective and provide key insights into domain-generalizable prompts.

Large Transformer networks are increasingly used in settings where low inference latency is necessary to enable new applications and improve the end-user experience.However, autoregressive inference is resource intensive and requires parallelism for efficiency.Parallelism introduces collective communication that is both expensive and represents a phase when hardware resources are underutilized.Towards mitigating this, Kraken is an evolution of the standard Transformer architecture that is designed to complement existing tensor parallelism schemes for efficient inference on multi-device systems.By introducing a fixed degree of intra-layer model parallelism, the architecture allows collective operations to be overlapped with compute, decreasing latency and increasing hardware utilization.When trained on OpenWebText, Kraken models reach a similar perplexity as standard Transformers while also preserving their language modeling capabilities as evaluated on the SuperGLUE benchmark.Importantly, when tested on multi-GPU systems using TensorRT-LLM engines, Kraken speeds up Time To First Token by a mean of 35.6% across a range of model sizes, context lengths, and degrees of tensor parallelism.

Large Language Models (LLMs) have demonstrated impressive capabilities across a range of scientific tasks including mathematics, physics, and chemistry. Despite their successes, the effectiveness of LLMs in handling complex statistical tasks remains systematically under-explored. To bridge this gap, we introduce StatQA, a new benchmark designed for statistical analysis tasks. StatQA comprises 11,623 examples tailored to evaluate LLMs' proficiency in specialized statistical tasks and their applicability assessment capabilities, particularly for hypothesis testing methods. We systematically experiment with representative LLMs using various prompting strategies and show that even state-of-the-art models such as GPT-4o achieve a best performance of only 64.83%, indicating significant room for improvement. Notably, while open-source LLMs (e.g. LLaMA-3) show limited capability, those fine-tuned ones exhibit marked improvements, outperforming all in-context learning-based methods (e.g. GPT-4o). Moreover, our comparative human experiments highlight a striking contrast in error types between LLMs and humans: LLMs primarily make applicability errors, whereas humans mostly make statistical task confusion errors. This divergence highlights distinct areas of proficiency and deficiency, suggesting that combining LLM and human expertise could lead to complementary strengths, inviting further investigation into their collaborative potential.

Large language models (LLMs) exhibit advanced reasoning skills, enabling robots to comprehend natural language instructions and strategically plan high-level actions through proper grounding. However, LLM hallucination may result in robots confidently executing plans that are misaligned with user goals or even unsafe in critical scenarios. Additionally, inherent ambiguity in natural language instructions can introduce uncertainty into the LLM's reasoning and planning. We propose introspective planning, a systematic approach that guides LLMs to refine their own uncertainty in alignment with inherent task ambiguity. Our approach constructs a knowledge base containing introspective reasoning examples as post-hoc rationalizations of human-selected safe and compliant plans, which are retrieved during deployment. Evaluations on three tasks, including a new safe mobile manipulation benchmark, indicate that introspection substantially improves both compliance and safety over state-of-the-art LLM-based planning methods. Additionally, we empirically show that introspective planning, in combination with conformal prediction, achieves tighter confidence bounds, maintaining statistical success guarantees while minimizing unnecessary user clarification requests.

Large Language Models (LLMs) have shown remarkable reasoning capabilities on complex tasks, but they still suffer from out-of-date knowledge, hallucinations, and opaque decision-making. In contrast, Knowledge Graphs (KGs) can provide explicit and editable knowledge for LLMs to alleviate these issues. Existing paradigm of KG-augmented LLM manually predefines the breadth of exploration space and requires flawless navigation in KGs. However, this paradigm cannot adaptively explore reasoning paths in KGs based on the question semantics and self-correct erroneous reasoning paths, resulting in a bottleneck in efficiency and effect. To address these limitations, we propose a novel self-correcting adaptive planning paradigm for KG-augmented LLM named Plan-on-Graph (PoG), which first decomposes the question into several sub-objectives and then repeats the process of adaptively exploring reasoning paths, updating memory, and reflecting on the need to self-correct erroneous reasoning paths until arriving at the answer. Specifically, three important mechanisms of Guidance, Memory, and Reflection are designed to work together, to guarantee the adaptive breadth of self-correcting planning for graph reasoning. Finally, extensive experiments on three real-world datasets demonstrate the effectiveness and efficiency of PoG.

Efficient fine-tuning of large language models for task-specific applications is imperative, yet the vast number of parameters in these models makes their training increasingly challenging.Despite numerous proposals for effective methods, a substantial memory overhead remains for gradient computations during updates. \thm{Can we fine-tune a series of task-specific small models and transfer their knowledge directly to a much larger model without additional training?} In this paper, we explore weak-to-strong specialization using logit arithmetic, facilitating a direct answer to this question.Existing weak-to-strong methods often employ a static knowledge transfer ratio and a single small model for transferring complex knowledge, which leads to suboptimal performance. To surmount these limitations,we propose a dynamic logit fusion approach that works with a series of task-specific small models, each specialized in a different task. This method adaptively allocates weights among these models at each decoding step,learning the weights through Kullback-Leibler divergence constrained optimization problems. We conduct extensive experiments across various benchmarks in both single-task and multi-task settings, achieving leading results.By transferring expertise from the 7B model to the 13B model, our method closes the performance gap by 96.4\% in single-task scenarios and by 86.3\% in multi-task scenarios compared to full fine-tuning of the 13B model. Notably, we achieve surpassing performance on unseen tasks. Moreover, we further demonstrate that our method can effortlessly integrate in-context learning for single tasks and task arithmetic for multi-task scenarios.

Large Language Models (LLMs) have shown remarkable performance in various natural language tasks, but they often struggle with planning problems that require structured reasoning. To address this limitation, the conversion of planning problems into the Planning Domain Definition Language (PDDL) has been proposed as a potential solution, enabling the use of automated planners. However, generating accurate PDDL files typically demands human inputs or correction, which can be time-consuming and costly. In this paper, we propose a novel approach that leverages LLMs and environment feedback to automatically generate PDDL domain and problem description files without the need for human intervention. Our method introduces an iterative refinement process that generates multiple problem PDDL candidates and progressively refines the domain PDDL based on feedback obtained from interacting with the environment. To guide the refinement process, we develop an Exploration Walk (EW) metric, which provides rich feedback signals for LLMs to update the PDDL file. We evaluate our approach on $10$ PDDL environments. We achieve an average task solve rate of 66\% compared to a 29\% solve rate by GPT-4's intrinsic planning with chain-of-thought prompting. Our work enables the automated modeling of planning environments using LLMs and environment feedback, eliminating the need for human intervention in the PDDL translation process and paving the way for more reliable LLM agents in challenging problems. Our code is available at https://github.com/BorealisAI/llm-pddl-planning

The poor performance of transformers on arithmetic tasks seems to stem in large part from their inability to keep track of the exact position of each digit inside of a large span of digits. We mend this problem by adding an embedding to each digit that encodes its position relative to the start of the number. In addition to the boost these embeddings provide on their own, we show that this fix enables architectural modifications such as input injection and recurrent layers to improve performance even further.With positions resolved, we can study the logical extrapolation ability of transformers. Can they solve arithmetic problems that are larger and more complex than those in their training data? We find that training on only 20 digit numbers with a single GPU for one day, we can reach state-of-the-art performance, achieving up to 99% accuracy on 100 digit addition problems. Finally, we show that these gains in numeracy also unlock improvements on other multi-step reasoning tasks including sorting and multiplication.

How did humanity coax mathematics from the aether? We explore the Platonic view that mathematics can be discovered from its axioms---a game of conjecture and proof. We describe an agent that jointly learns to pose challenging problems for itself (conjecturing) and solve them (theorem proving). Given a mathematical domain axiomatized in dependent type theory, we first combine methods for constrained decoding and type-directed synthesis to sample valid conjectures from a language model. Our method guarantees well-formed conjectures by construction, even as we start with a randomly initialized model. We use the same model to represent a policy and value function for guiding proof search. Our agent targets generating hard but provable conjectures --- a moving target, since its own theorem proving ability also improves as it trains. We propose novel methods for hindsight relabeling on proof search trees to significantly improve the agent's sample efficiency in both tasks. Experiments on 3 axiomatic domains (propositional logic, arithmetic and group theory) demonstrate that our agent can bootstrap from only the axioms, self-improving in generating true and challenging conjectures and in finding proofs.

Graph Neural Networks (GNNs) exhibit strong potential in node classification task through a message-passing mechanism. However, their performance often hinges on high-quality node labels, which are challenging to obtain in real-world scenarios due to unreliable sources or adversarial attacks. Consequently, label noise is common in real-world graph data, negatively impacting GNNs by propagating incorrect information during training. To address this issue, the study of Graph Neural Networks under Label Noise (GLN) has recently gained traction. However, due to variations in dataset selection, data splitting, and preprocessing techniques, the community currently lacks a comprehensive benchmark, which impedes deeper understanding and further development of GLN. To fill this gap, we introduce NoisyGL in this paper, the first comprehensive benchmark for graph neural networks under label noise. NoisyGL enables fair comparisons and detailed analyses of GLN methods on noisy labeled graph data across various datasets, with unified experimental settings and interface. Our benchmark has uncovered several important insights that were missed in previous research, and we believe these findings will be highly beneficial for future studies. We hope our open-source benchmark library will foster further advancements in this field. The code of the benchmark can be found in https://github.com/eaglelab-zju/NoisyGL.

Graph self-supervised learning, as a powerful pre-training paradigm for Graph Neural Networks (GNNs) without labels, has received considerable attention. We have witnessed the success of graph self-supervised learning on pre-training the parameters of GNNs, leading many not to doubt that whether the learned GNNs parameters are all useful. In this paper, by presenting the experimental evidence and analysis, we surprisingly discover that the graph self-supervised learning models are highly redundant at both of neuron and layer levels, e.g., even randomly removing 51.6\% of parameters, the performance of graph self-supervised learning models still retains at least 96.2\%. This discovery implies that the parameters of graph self-supervised models can be largely reduced, making simultaneously fine-tuning both graph self-supervised learning models and prediction layers more feasible. Therefore, we further design a novel graph pre-training and fine-tuning paradigm called SLImming DE-correlation Fine-tuning (SLIDE). The effectiveness of SLIDE is verified through extensive experiments on various benchmarks, and the performance can be even improved with fewer parameters of models in most cases. For example, in comparison with full fine-tuning GraphMAE on Amazon-Computers dataset, even randomly reducing 40\% of parameters, we can still achieve the improvement of 0.24\% and 0.27\% for Micro-F1 and Macro-F1 scores respectively.

Convolutional neural networks (CNNs) have led to a revolution in analyzing array data. However, many important sources of data, such as biological and social networks, are naturally structured as graphs rather than arrays, making the design of graph neural network (GNN) architectures that retain the strengths of CNNs an active and exciting area of research. Here, we introduce Quantized Graph Convolution Networks (QGCNs), the first framework for GNNs that formally and directly extends CNNs to graphs. QGCNs do this by decomposing the convolution operation into non-overlapping sub-kernels, allowing them to fit graph data while reducing to a 2D CNN layer on array data. We generalize this approach to graphs of arbitrary size and dimension by approaching sub-kernel assignment as a learnable multinomial assignment problem. Integrating this approach into a residual network architecture, we demonstrate performance that matches or exceeds other state-of-the-art GNNs on benchmark graph datasets and for predicting properties of nonlinear dynamics on a new finite element graph dataset. In summary, QGCNs are a novel GNN framework that generalizes CNNs and their strengths to graph data, allowing for more accurate and expressive models.

Graph Neural Networks (GNNs), a type of neural network that can learn from graph-structured data through neighborhood information aggregation, have shown superior performance in various downstream tasks. However, as the number of layers increases, node representations becomes indistinguishable, which is known as over-smoothing. To address this issue, many residual methods have emerged. In this paper, we focus on the over-smoothing issue and related residual methods. Firstly, we revisit over-smoothing from the perspective of overlapping neighborhood subgraphs, and based on this, we explain how residual methods can alleviate over-smoothing by integrating multiple orders neighborhood subgraphs to avoid the indistinguishability of the single high-order neighborhood subgraphs. Additionally, we reveal the drawbacks of previous residual methods, such as the lack of node adaptability and severe loss of high-order neighborhood subgraph information, and propose a \textbf{Posterior-Sampling-based, Node-Adaptive Residual module (PSNR)}. We theoretically demonstrate that PSNR can alleviate the drawbacks of previous residual methods. Furthermore, extensive experiments verify the superiority of the PSNR module in fully observed node classification and missing feature scenarios. Our codeis available at \href{https://github.com/jingbo02/PSNR-GNN}{https://github.com/jingbo02/PSNR-GNN}.

Continual learning requires to overcome catastrophic forgetting when training a single model on a sequence of tasks. Recent top-performing approaches are prompt-based methods that utilize a set of learnable parameters (i.e., prompts) to encode task knowledge, from which appropriate ones are selected to guide the fixed pre-trained model in generating features tailored to a certain task. However, existing methods rely on predicting prompt identities for prompt selection, where the identity prediction process cannot be optimized with task loss. This limitation leads to sub-optimal prompt selection and inadequate adaptation of pre-trained features for a specific task. Previous efforts have tried to address this by directly generating prompts from input queries instead of selecting from a set of candidates. However, these prompts are continuous, which lack sufficient abstraction for task knowledge representation, making them less effective for continual learning. To address these challenges, we propose VQ-Prompt, a prompt-based continual learning method that incorporates Vector Quantization (VQ) into end-to-end training of a set of discrete prompts. In this way, VQ-Prompt can optimize the prompt selection process with task loss and meanwhile achieve effective abstraction of task knowledge for continual learning. Extensive experiments show that VQ-Prompt outperforms state-of-the-art continual learning methods across a variety of benchmarks under the challenging class-incremental setting.

Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios where transparency is crucial.In this paper, we present a GNN that is interpretable by design. Our model, Graph Neural Additive Network (GNAN), is a novel extension of the interpretable class of Generalized Additive Models, and can be visualized and fully understood by humans. GNAN is designed to be fully interpretable, offering both global and local explanations at the feature and graph levels through direct visualization of the model. These visualizations describe exactly how the model uses the relationships between the target variable, the features, and the graph. We demonstrate the intelligibility of GNANs in a series of examples on different tasks and datasets. In addition, we show that the accuracy of GNAN is on par with black-box GNNs, making it suitable for critical applications where transparency is essential, alongside high accuracy.

Simulating large scenes with many rigid objects is crucial for a variety of applications, such as robotics, engineering, film and video games. Rigid interactions are notoriously hard to model: small changes to the initial state or the simulation parameters can lead to large changes in the final state. Recently, learned simulators based on graph networks (GNNs) were developed as an alternative to hand-designed simulators like MuJoCo and Bullet. They are able to accurately capture dynamics of real objects directly from real-world observations. However, current state-of-the-art learned simulators operate on meshes and scale poorly to scenes with many objects or detailed shapes. Here we present SDF-Sim, the first learned rigid-body simulator designed for scale. We use learned signed-distance functions (SDFs) to represent the object shapes and to speed up distance computation. We design the simulator to leverage SDFs and avoid the fundamental bottleneck of the previous simulators associated with collision detection.For the first time in literature, we demonstrate that we can scale the GNN-based simulators to scenes with hundreds of objects and up to 1.1 million nodes, where mesh-based approaches run out of memory. Finally, we show that SDF-Sim can be applied to real world scenes by extracting SDFs from multi-view images.

Machine learning for node classification on graphs is a prominent area driven by applications such as recommendation systems. State-of-the-art models often use multiple graph convolutions on the data, as empirical evidence suggests they can enhance performance. However, it has been shown empirically and theoretically, that too many graph convolutions can degrade performance significantly, a phenomenon known as oversmoothing. In this paper, we provide a rigorous theoretical analysis, based on the two-class contextual stochastic block model (CSBM), of the performance of vanilla graph convolution from which we remove the principal eigenvector to avoid oversmoothing. We perform a spectral analysis for $k$ rounds of corrected graph convolutions, and we provide results for partial and exact classification. For partial classification, we show that each round of convolution can reduce the misclassification error exponentially up to a saturation level, after which performance does not worsen. We also extend this analysis to the multi-class setting with features distributed according to a Gaussian mixture model. For exact classification, we show that the separability threshold can be improved exponentially up to $O({\log{n}}/{\log\log{n}})$ corrected convolutions.

Self-supervised heterogeneous graph learning (SHGL) has shown promising potential in diverse scenarios. However, while existing SHGL methods share a similar essential with clustering approaches, they encounter two significant limitations: (i) noise in graph structures is often introduced during the message-passing process to weaken node representations, and (ii) cluster-level information may be inadequately captured and leveraged, diminishing the performance in downstream tasks. In this paper, we address these limitations by theoretically revisiting SHGL from the spectral clustering perspective and introducing a novel framework enhanced by rank and dual consistency constraints. Specifically, our framework incorporates a rank-constrained spectral clustering method that refines the affinity matrix to exclude noise effectively. Additionally, we integrate node-level and cluster-level consistency constraints that concurrently capture invariant and clustering information to facilitate learning in downstream tasks. We theoretically demonstrate that the learned representations are divided into distinct partitions based on the number of classes and exhibit enhanced generalization ability across tasks. Experimental results affirm the superiority of our method, showcasing remarkable improvements in several downstream tasks compared to existing methods.

We present a new angle on the expressive power of graph neural networks (GNNs) by studying how the predictions of real-valued GNN classifiers, such as those classifying graphs probabilistically, evolve as we apply them on larger graphs drawn from some random graph model. We show that the output converges to a constant function, which upper-bounds what these classifiers can uniformly express. This strong convergence phenomenon applies to a very wide class of GNNs, including state of the art models, with aggregates including mean and the attention-based mechanism of graph transformers. Our results apply to a broad class of random graph models, including sparse and dense variants of the Erdős-Rényi model, the stochastic block model, and the Barabási-Albert model. We empirically validate these findings, observing that the convergence phenomenon appears not only on random graphs but also on some real-world graphs.

Subgraph GNNs enhance message-passing GNNs expressivity by representing graphs as sets of subgraphs, demonstrating impressive performance across various tasks. However, their scalability is hindered by the need to process large numbers of subgraphs. While previous approaches attempted to generate smaller subsets of subgraphs through random or learnable sampling, these methods often yielded suboptimal selections or were limited to small subset sizes, ultimately compromising their effectiveness. This paper introduces a new Subgraph GNN framework to address these issues. Our approach diverges from most previous methods by associating subgraphs with node clusters rather than with individual nodes. We show that the resulting collection of subgraphs can be viewed as the product of coarsened and original graphs, unveiling a new connectivity structure on which we perform generalized message passing.Crucially, controlling the coarsening function enables meaningful selection of any number of subgraphs. In addition, we reveal novel permutation symmetries in the resulting node feature tensor, characterize associated linear equivariant layers, and integrate them into our Subgraph GNN. We also introduce novel node marking strategies and provide a theoretical analysis of their expressive power and other key aspects of our approach. Extensive experiments on multiple graph learning benchmarks demonstrate that our method is significantly more flexible than previous approaches, as it can seamlessly handle any number of subgraphs, while consistently outperforming baseline approaches. Our code is available at https://github.com/BarSGuy/Efficient-Subgraph-GNNs.

We introduce $r$-loopy Weisfeiler-Leman ($r$-$\ell$WL), a novel hierarchy of graph isomorphism tests and a corresponding GNN framework, $r$-$\ell$MPNN, that can count cycles up to length $r{+}2$. Most notably, we show that $r$-$\ell$WL can count homomorphisms of cactus graphs. This extends 1-WL, which can only count homomorphisms of trees and, in fact, is incomparable to $k$-WL for any fixed $k$. We empirically validate the expressive and counting power of $r$-$\ell$MPNN on several synthetic datasets and demonstrate the scalability and strong performance on various real-world datasets, particularly on sparse graphs.

This paper pertains to an emerging machine learning paradigm: learning higher- order functions, i.e. functions whose inputs are functions themselves, particularly when these inputs are Neural Networks (NNs). With the growing interest in architectures that process NNs, a recurring design principle has permeated the field: adhering to the permutation symmetries arising from the connectionist structure ofNNs. However, are these the sole symmetries present in NN parameterizations? Zooming into most practical activation functions (e.g. sine, ReLU, tanh) answers this question negatively and gives rise to intriguing new symmetries, which we collectively refer to as scaling symmetries, that is, non-zero scalar multiplications and divisions of weights and biases. In this work, we propose Scale Equivariant Graph MetaNetworks - ScaleGMNs, a framework that adapts the Graph Metanetwork (message-passing) paradigm by incorporating scaling symmetries and thus rendering neuron and edge representations equivariant to valid scalings. We introduce novel building blocks, of independent technical interest, that allow for equivariance or invariance with respect to individual scalar multipliers or their product and use them in all components of ScaleGMN. Furthermore, we prove that, under certain expressivity conditions, ScaleGMN can simulate the forward and backward pass of any input feedforward neural network. Experimental results demonstrate that our method advances the state-of-the-art performance for several datasets and activation functions, highlighting the power of scaling symmetries as an inductive bias for NN processing. The source code is publicly available at https://github.com/jkalogero/scalegmn.

Graph neural networks (GNNs) employing message passing for graph classification are inherently limited by the expressive power of the Weisfeiler-Leman (WL) test for graph isomorphism. Node individualization schemes, which assign unique identifiers to nodes (e.g., by adding random noise to features), are a common approach for achieving universal expressiveness. However, the ability of GNNs endowed with individualization schemes to generalize beyond the training data is still an open question. To address this question, this paper presents a theoretical analysis of the sample complexity of such GNNs from a statistical learning perspective, employing Vapnik–Chervonenkis (VC) dimension and covering number bounds. We demonstrate that node individualization schemes that are permutation-equivariant result in lower sample complexity, and design novel individualization schemes that exploit these results. As an application of this analysis, we also develop a novel architecture that can perform substructure identification (i.e., subgraph isomorphism) while having a lower VC dimension compared to competing methods. Finally, our theoretical findings are validated experimentally on both synthetic and real-world datasets.

Graph incremental learning has gained widespread attention for its ability to mitigate catastrophic forgetting for graph neural networks (GNN). Conventional methods typically require numerous labels for node classification. However, obtaining abundant labels is often challenging in practice, which makes graph few-shot incremental learning necessary. Current approaches rely on large number of samples from meta-learning to construct memories, and heavy fine-tuning of the GNN parameters that lead to the loss of past knowledge. These result in significant memory consumption and loss of past knowledge information, respectively. To tackle these issues, We introduce Mecoin to efficient construct and Preserve memory. For efficient storage and update of class prototypes, Mecoin use Structured Memory Unit (SMU) to cache prototypes of the seen classes and update new class prototypes through interaction between nodes and the cached prototypes by Memory Construction module(MeCo). Besides, to avoid extensive parameter fine-tuning and forgetting, we introduce a Memory Representation Adaptive Module called MRaM to separate the learning of prototypes and class representations and use Graph Knowledge Interchange Module (GKIM) to injects past knowledge information into GNN. We analyze the effectiveness of our paradigm from the perspectives of generalization error, and discuss the impact of different distillation methods on model performance through experiments and VC-dimension. By comparison with other related methods, we validate that Mecoin achieves higher accuracy and lower forgetting rate.

Graph Neural Networks (GNNs) are non-Euclidean deep learning models for graph-structured data. Despite their successful and diverse applications, oversmoothing prohibits deep architectures due to node features converging to a single fixed point. This severely limits their potential to solve complex tasks. To counteract this tendency, we propose a plug-and-play module consisting of three steps: Cluster→Normalize→Activate (CNA). By applying CNA modules, GNNs search and form super nodes in each layer, which are normalized and activated individually. We demonstrate in node classification and property prediction tasks that CNA significantly improves the accuracy over the state-of-the-art. Particularly, CNA reaches 94.18% and 95.75% accuracy on Cora and CiteSeer, respectively. It further benefits GNNs in regression tasks as well, reducing the mean squared error compared to all baselines. At the same time, GNNs with CNA require substantially fewer learnable parameters than competing architectures.

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However, structure-based architectures such as Graph Neural Networks (GNNs) are yet to show the benefits of scale mainly due to lower efficiency of sparse operations, large data requirements, and lack of clarity about the effectiveness of various architectures. We address this drawback of GNNs by studying their scaling behavior. Specifically, we analyze message-passing networks, graph Transformers, and hybrid architectures on the largest public collection of 2D molecular graphs for supervised pretraining. For the first time, we observe that GNNs benefit tremendously from the increasing scale of depth, width, number of molecules and associated labels. A major factor is the diversity of the pretraining data that comprises thousands of labels per molecule derived from bio-assays, quantum simulations, transcriptomics and phenomic imaging. We further demonstrate strong finetuning scaling behavior on 38 highly competitive downstream tasks, outclassing previous large models. This gives rise to MolGPS, a new graph foundation model that allows to navigate the chemical space, outperforming the previous state-of-the-arts on 26 out the 38 downstream tasks. We hope that our work paves the way for an era where foundational GNNs drive pharmaceutical drug discovery.

Existing graph learning-based cognitive diagnosis (CD) methods have made relatively good results, but their student, exercise, and concept representations are learned and exchanged in an implicit unified graph, which makes the interaction-agnostic exercise and concept representations be learned poorly, failing to provide high robustness against noise in students' interactions. Besides, lower-order exercise latent representations obtained in shallow layers are not well explored when learning the student representation. To tackle the issues, this paper suggests a meta multigraph-assisted disentangled graph learning framework for CD (DisenGCD), which learns three types of representations on three disentangled graphs: student-exercise-concept interaction, exercise-concept relation, and concept dependency graphs, respectively. Specifically, the latter two graphs are first disentangled from the interaction graph. Then, the student representation is learned from the interaction graph by a devised meta multigraph learning module; multiple learnable propagation paths in this module enable current student latent representation to access lower-order exercise latent representations,which can lead to more effective nad robust student representations learned; the exercise and concept representations are learned on the relation and dependency graphs by graph attention modules. Finally, a novel diagnostic function is devised to handle three disentangled representations for prediction. Experiments show better performance and robustness of DisenGCD than state-of-the-art CD methods and demonstrate the effectiveness of the disentangled learning framework and meta multigraph module.The source code is available at https://github.com/BIMK/Intelligent-Education/tree/main/DisenGCD.

Graph Neural Networks (GNNs) have demonstrated remarkable performance across a spectrum of graph-related tasks, however concerns persist regarding their vulnerability to adversarial perturbations. While prevailing defense strategies focus primarily on pre-processing techniques and adaptive message-passing schemes, this study delves into an under-explored dimension: the impact of weight initialization and associated hyper-parameters, such as training epochs, on a model’s robustness.We introduce a theoretical framework bridging the connection between initialization strategies and a network's resilience to adversarial perturbations. Our analysis reveals a direct relationship between initial weights, number of training epochs and the model’s vulnerability, offering new insights into adversarial robustness beyond conventional defense mechanisms. While our primary focus is on GNNs, we extend our theoretical framework, providing a general upper-bound applicable to Deep Neural Networks.Extensive experiments, spanning diverse models and real-world datasets subjected to various adversarial attacks, validate our findings. We illustrate that selecting appropriate initialization not only ensures performance on clean datasets but also enhances model robustness against adversarial perturbations, with observed gaps of up to 50\% compared to alternative initialization approaches.

Machine learning systems are widely used in many high-stakes contexts in which experimental designs for assigning treatments are infeasible. When evaluating a decision instance is costly, such as investigating a fraud case, or evaluating a biopsy decision, a sample-efficient strategy is needed. However, while existing active learning methods assume humans will always label the instances selected by the machine learning model, in many critical applications, humans may decline to label instances selected by the machine learning model due to reasons such as regulation constraint, domain knowledge, or algorithmic aversion, thus not sample efficient. In this paper, we propose the Active Learning with Instance Rejection (ALIR) problem, which is a new active learning problem that considers the human discretion behavior for high-stakes decision making problems. We propose new active learning algorithms under deep Bayesian active learning for selective labeling (SEL-BALD) to address the ALIR problem. Our algorithms consider how to acquire information for both the machine learning model and the human discretion model. We conduct experiments on both synthetic and real-world datasets to demonstrate the effectiveness of our proposed algorithms.

Mechanistic interpretability methods aim to identify the algorithm a neural network implements, but it is difficult to validate such methods when the algorithm is unknown. This work presents InterpBench, a collection of semi-synthetic yet realistic transformers with known circuits for evaluating these techniques. We propose Strict Interchange Intervention Training (SIIT) to create these models. Like plain Interchange Intervention Training (IIT), SIIT trains neural networks to align with high-level causal models, but it improves on IIT by also preventing non-circuit nodes from affecting the model's output. We evaluate SIIT on sparse transformers produced by the Tracr tool and find that SIIT models maintain Tracr's original circuit while being more realistic. SIIT can also train transformers with larger circuits, like Indirect Object Identification (IOI). Finally, we use our benchmark to evaluate existing circuit discovery techniques.

The lack of interpretability in the field of medical image analysis has significant ethical and legal implications. Existing interpretable methods in this domain encounter several challenges, including dependency on specific models, difficulties in understanding and visualization, and issues related to efficiency. To address these limitations, we propose a novel framework called Med-MICN (Medical Multi-dimensional Interpretable Concept Network). Med-MICN provides interpretability alignment for various angles, including neural symbolic reasoning, concept semantics, and saliency maps, which are superior to current interpretable methods. Its advantages include high prediction accuracy, interpretability across multiple dimensions, and automation through an end-to-end concept labeling process that reduces the need for extensive human training effort when working with new datasets. To demonstrate the effectiveness and interpretability of Med-MICN, we apply it to four benchmark datasets and compare it with baselines. The results clearly demonstrate the superior performance and interpretability of our Med-MICN.

The path to interpreting a language model often proceeds via analysis of circuits---sparse computational subgraphs of the model that capture specific aspects of its behavior. Recent work has automated the task of discovering circuits. Yet, these methods have practical limitations, as they either rely on inefficient search algorithms or inaccurate approximations. In this paper, we frame circuit discovery as an optimization problem and propose Edge Pruning as an effective and scalable solution. Edge Pruning leverages gradient-based pruning techniques, but instead of removing neurons or components, prunes the edges between components. Our method finds circuits in GPT-2 that use less than half the number of edges than circuits found by previous methods while being equally faithful to the full model predictions on standard circuit-finding tasks. Edge Pruning is efficient on tasks involving up to 100,000 examples, outperforming previous methods in speed and producing substantially better circuits. It also perfectly recovers the ground-truth circuits in two models compiled with Tracr. Thanks to its efficiency, we scale Edge Pruning to CodeLlama-13B, a model over 100x the size of GPT-2.We use this setting for a case study, where we compare the mechanisms behind instruction prompting and in-context learning.We find two circuits with more than 99.96% sparsity that match the performance of the full model. Further analysis reveals that the mechanisms in the two settings overlap substantially. This shows that Edge Pruning is a practical and scalable tool for interpretability, which can shed light on behaviors that only emerge in large models.

Machine learning (ML) algorithms can often differ in performance across domains. Understanding why their performance differs is crucial for determining what types of interventions (e.g., algorithmic or operational) are most effective at closing the performance gaps. Aggregate decompositions express the total performance gap as the gap due to a shift in the feature distribution $p(X)$ plus the gap due to a shift in the outcome's conditional distribution $p(Y|X)$. While this coarse explanation is helpful for guiding root cause analyses, it provides limited details and can only suggest coarse fixes involving all variables in an ML system. Detailed decompositions quantify the importance of each variable to each term in the aggregate decomposition, which can provide a deeper understanding and suggest more targeted interventions. Although parametric methods exist for conducting a full hierarchical decomposition of an algorithm's performance gap at the aggregate and detailed levels, current nonparametric methods only cover parts of the hierarchy; many also require knowledge of the entire causal graph. We introduce a nonparametric hierarchical framework for explaining why the performance of an ML algorithm differs across domains, without requiring causal knowledge. Furthermore, we derive debiased, computationally-efficient estimators and statistical inference procedures to construct confidence intervals for the explanations.

Contrastive Language-Image Pretraining (CLIP) performs zero-shot image classification by mapping images and textual class representation into a shared embedding space, then retrieving the class closest to the image. This work provides a new approach for interpreting CLIP models for image classification from the lens of mutual knowledge between the two modalities. Specifically, we ask: what concepts do both vision and language CLIP encoders learn in common that influence the joint embedding space, causing points to be closer or further apart? We answer this question via an approach of textual concept-based explanations, showing their effectiveness, and perform an analysis encompassing a pool of 13 CLIP models varying in architecture, size and pretraining datasets. We explore those different aspects in relation to mutual knowledge, and analyze zero-shot predictions. Our approach demonstrates an effective and human-friendly way of understanding zero-shot classification decisions with CLIP.

Interpreting the decisions of deep learning models, including audio classifiers, is crucial for ensuring the transparency and trustworthiness of this technology. In this paper, we introduce LMAC-ZS (Listenable Maps for Zero-Shot Audio Classifiers), which, to the best of our knowledge, is the first decoder-based post-hoc explanation method for explaining the decisions of zero-shot audio classifiers. The proposed method utilizes a novel loss function that aims to closely reproduce the original similarity patterns between text-and-audio pairs in the generated explanations. We provide an extensive evaluation using the Contrastive Language-Audio Pretraining (CLAP) model to showcase that our interpreter remains faithful to the decisions in a zero-shot classification context. Moreover, we qualitatively show that our method produces meaningful explanations that correlate well with different text prompts.

The state-of-the-art feature attribution methods often neglect the influence of unobservable confounders, posing a risk of misinterpretation, especially when it is crucial for the interpretation to remain faithful to the data. To counteract this, we propose a new approach, data-faithful feature attribution, which trains a confounder-free model using instrumental variables. The cluttered effects of unobservable confounders in a model trained as such are decoupled from input features, thereby aligning the output of the model with the contribution of input features to the target feature in the data generation. Furthermore, feature attribution results produced by our method are more robust when focusing on attributions from the perspective of data generation. Our experiments on both synthetic and real-world datasets demonstrate the effectiveness of our approaches.

One of the key challenges in machine learning is to find interpretable representations of learned functions. The Möbius transform is essential for this purpose, as its coefficients correspond to unique *importance scores* for *sets of input variables*. This transform is closely related to widely used game-theoretic notions of importance like the *Shapley* and *Bhanzaf value*, but it also captures crucial higher-order interactions. Although computing the Möbius Transform of a function with $n$ inputs involves $2^n$ coefficients, it becomes tractable when the function is *sparse* and of *low-degree* as we show is the case for many real-world functions. Under these conditions, the complexity of the transform computation is significantly reduced. When there are $K$ non-zero coefficients, our algorithm recovers the Möbius transform in $O(Kn)$ samples and $O(Kn^2)$ time asymptotically under certain assumptions, the first non-adaptive algorithm to do so. We also uncover a surprising connection between group testing and the Möbius transform. For functions where all interactions involve at most $t$ inputs, we use group testing results to compute the Möbius transform with $O(Kt\log n)$ sample complexity and $O(K\mathrm{poly}(n))$ time. A robust version of this algorithm withstands noise and maintains this complexity. This marks the first $n$ sub-linear query complexity, noise-tolerant algorithm for the M\"{o}bius transform. While our algorithms are conceptualized in an idealized setting, they indicate that the Möbius transform is a potent tool for interpreting deep learning models.

Parametric dimensionality reduction methods have gained prominence for their ability to generalize to unseen datasets, an advantage that traditional non-parametric approaches typically lack. Despite their growing popularity, there remains a prevalent misconception among practitioners about the equivalence in performance between parametric and non-parametric methods. Here, we show that these methods are not equivalent -- parametric methods retain global structure but lose significant local details. To explain this, we provide evidence that parameterized approaches lack the ability to repulse negative samples, and the choice of loss function also has an impact.Addressing these issues, we developed a new parametric method, ParamRepulsor, that incorporates Hard Negative Mining and a loss function that applies a strong repulsive force. This new method achieves state-of-the-art performance on local structure preservation for parametric methods without sacrificing the fidelity of global structural representation. Our code is available at https://github.com/hyhuang00/ParamRepulsor.

Noise in data significantly influences decision-making in the data science process. In fact, it has been shown that noise in data generation processes leads practitioners to find simpler models. However, an open question still remains: what is the degree of model simplification we can expect under different noise levels? In this work, we address this question by investigating the relationship between the amount of noise and model simplicity across various hypothesis spaces, focusing on decision trees and linear models. We formally show that noise acts as an implicit regularizer for several different noise models. Furthermore, we prove that Rashomon sets (sets of near-optimal models) constructed with noisy data tend to contain simpler models than corresponding Rashomon sets with non-noisy data. Additionally, we show that noise expands the set of ``good'' features and consequently enlarges the set of models that use at least one good feature. Our work offers theoretical guarantees and practical insights for practitioners and policymakers on whether simple-yet-accurate machine learning models are likely to exist, based on knowledge of noise levels in the data generation process.

What latent features are encoded in language model (LM) representations? Recent work on training sparse autoencoders (SAEs) to disentangle interpretable features in LM representations has shown significant promise. However, evaluating the quality of these SAEs is difficult because we lack a ground-truth collection of interpretable features which we expect good SAEs to identify. We thus propose to measure progress in interpretable dictionary learning by working in the setting of LMs trained on Chess and Othello transcripts. These settings carry natural collections of interpretable features—for example, “there is a knight on F3”—which we leverage into metrics for SAE quality. To guide progress in interpretable dictionary learning, we introduce a new SAE training technique, $p$-annealing, which demonstrates improved performance on our metric.

As learned control policies become increasingly common in autonomous systems, there is increasing need to ensure that they are interpretable and can be checked by human stakeholders. Formal specifications have been proposed as ways to produce human-interpretable policies for autonomous systems that can still be learned from examples. Previous work showed that despite claims of interpretability, humans are unable to use formal specifications presented in a variety of ways to validate even simple robot behaviors. This work uses active learning, a standard pedagogical method, to attempt to improve humans' ability to validate policies in signal temporal logic (STL). Results show that overall validation accuracy is not high, at 65\% $\pm$ 15% (mean $\pm$ standard deviation), and that the three conditions of no active learning, active learning, and active learning with feedback do not significantly differ from each other. Our results suggest that the utility of formal specifications for human interpretability is still unsupported but point to other avenues of development which may enable improvements in system validation.

Transformers excel at *in-context learning* (ICL)---learning from demonstrations without parameter updates---but how they do so remains a mystery. Recent work suggests that Transformers may internally run Gradient Descent (GD), a first-order optimization method, to perform ICL. In this paper, we instead demonstrate that Transformers learn to approximate second-order optimization methods for ICL. For in-context linear regression, Transformers share a similar convergence rate as *Iterative Newton's Method*, both *exponentially* faster than GD. Empirically, predictions from successive Transformer layers closely match different iterations of Newton’s Method linearly, with each middle layer roughly computing 3 iterations; thus, Transformers and Newton’s method converge at roughly the same rate. In contrast, Gradient Descent converges exponentially more slowly. We also show that Transformers can learn in-context on ill-conditioned data, a setting where Gradient Descent struggles but Iterative Newton succeeds. Finally, to corroborate our empirical findings, we prove that Transformers can implement $k$ iterations of Newton's method with $k + \mathcal O(1)$ layers.

Recently, interpretable machine learning has re-explored concept bottleneck models (CBM). An advantage of this model class is the user's ability to intervene on predicted concept values, affecting the downstream output. In this work, we introduce a method to perform such concept-based interventions on pretrained neural networks, which are not interpretable by design, only given a small validation set with concept labels. Furthermore, we formalise the notion of intervenability as a measure of the effectiveness of concept-based interventions and leverage this definition to fine-tune black boxes. Empirically, we explore the intervenability of black-box classifiers on synthetic tabular and natural image benchmarks. We focus on backbone architectures of varying complexity, from simple, fully connected neural nets to Stable Diffusion. We demonstrate that the proposed fine-tuning improves intervention effectiveness and often yields better-calibrated predictions. To showcase the practical utility of our techniques, we apply them to deep chest X-ray classifiers and show that fine-tuned black boxes are more intervenable than CBMs. Lastly, we establish that our methods are still effective under vision-language-model-based concept annotations, alleviating the need for a human-annotated validation set.

Large pretrained foundation models demonstrate exceptional performance and, in some high-stakes applications, even surpass human experts. However, most of these models are currently evaluated primarily on prediction accuracy, overlooking the validity of the rationales behind their accurate predictions. For the safe deployment of foundation models, there is a pressing need to ensure double-correct predictions, i.e., correct prediction backed by correct rationales. To achieve this, we propose a two-phase scheme: First, we curate a new dataset that offers structured rationales for visual recognition tasks. Second, we propose a rationale-informed optimization method to guide the model in disentangling and localizing visual evidence for each rationale, without requiring manual annotations. Extensive experiments and ablation studies demonstrate that our model outperforms state-of-the-art models by up to 10.1\% in prediction accuracy across a wide range of tasks. Furthermore, our method significantly improves the model's rationale correctness, improving localization by 7.5\% and disentanglement by 36.5\%. Our dataset, source code, and pretrained weights: https://github.com/deep-real/DCP

In today’s era, whatever we can measure at scale, we can optimize. So far, measuring the interpretability of units in deep neural networks (DNNs) for computer vision still requires direct human evaluation and is not scalable. As a result, the inner workings of DNNs remain a mystery despite the remarkable progress we have seen in their applications. In this work, we introduce the first scalable method to measure the per-unit interpretability in vision DNNs. This method does not require any human evaluations, yet its prediction correlates well with existing human interpretability measurements. We validate its predictive power through an interventional human psychophysics study. We demonstrate the usefulness of this measure by performing previously infeasible experiments: (1) A large-scale interpretability analysis across more than 70 million units from 835 computer vision models, and (2) an extensive analysis of how units transform during training. We find an anticorrelation between a model's downstream classification performance and per-unit interpretability, which is also observable during model training. Furthermore, we see that a layer's location and width influence its interpretability.

Reinforcement learning from human feedback (RLHF) is widely used to train large language models (LLMs). However, it is unclear whether LLMs accurately learn the underlying preferences in human feedback data. We coin the term Learned Feedback Pattern (LFP) for patterns in an LLM's activations learned during RLHF that improve its performance on the fine-tuning task. We hypothesize that LLMs with LFPs accurately aligned to the fine-tuning feedback exhibit consistent activation patterns for outputs that would have received similar feedback during RLHF. To test this, we train probes to estimate the feedback signal implicit in the activations of a fine-tuned LLM. We then compare these estimates to the true feedback, measuring how accurate the LFPs are to the fine-tuning feedback. Our probes are trained on a condensed, sparse and interpretable representation of LLM activations, making it easier to correlate features of the input with our probe's predictions. We validate our probes by comparing the neural features they correlate with positive feedback inputs against the features GPT-4 describes and classifies as related to LFPs. Understanding LFPs can help minimize discrepancies between LLM behavior and training objectives, which is essential for the safety and alignment of LLMs.

Recent studies have put into question the belief that emergent abilities in language models are exclusive to large models. This skepticism arises from two observations: 1) smaller models can also exhibit high performance on emergent abilities and 2) there is doubt on the discontinuous metrics used to measure these abilities. In this paper, we propose to study emergent abilities in the lens of pre-training loss, instead of model size or training compute. We demonstrate that the models with the same pre-training loss, but different model and data sizes, generate the same performance on various downstream tasks. We also discover that a model exhibits emergent abilities on certain tasks---regardless of the continuity of metrics---when its pre-training loss falls below a specific threshold. Before reaching this threshold, its performance remains at the level of random guessing. This inspires us to redefine emergent abilities as those that manifest in models with lower pre-training losses, highlighting that these abilities cannot be predicted by merely extrapolating the performance trends of models with higher pre-training losses.

While finetuning language models from pairwise preferences has proven remarkably effective, the underspecified nature of natural language presents critical challenges. Direct preference feedback is uninterpretable, difficult to provide where multidimensional criteria may apply, and often inconsistent, either because it is based on incomplete instructions or provided by diverse principals. To address these challenges, we consider the two-step preference modeling procedure that first resolves the under-specification by selecting a context, and then evaluates preference with respect to the chosen context. We decompose reward modeling error according to these two steps, which suggests that supervising context in addition to context-specific preference may be a viable approach to aligning models with diverse human preferences. For this to work, the ability of models to evaluate context-specific preference is critical. To this end, we contribute context-conditioned preference datasets and accompanying experiments that investigate the ability of language models to evaluate context-specific preference. Unlike past datasets, where context-specific preference is highly correlated with general preference, our "preference reversal" datasets disentangle context-specific and general preferences to isolate context-specific capabilities. We use our datasets to (1) show that existing preference models benefit from, but fail to fully consider, added context, (2) finetune a context-aware reward model with context-specific performance exceeding that of GPT-4 and Llama 3 70B, and (3) investigate the potential value of context-aware preference modeling.

Recent methodologies in LLM self-training mostly rely on LLM generating responses and filtering those with correct output answers as training data. This approach often yields a low-quality fine-tuning training set (e.g., incorrect plans or intermediate reasoning). In this paper, we develop a reinforced self-training approach, called ReST-MCTS*, based on integrating process reward guidance with tree search MCTS* for collecting higher-quality reasoning traces as well as per-step value to train policy and reward models. ReST-MCTS* circumvents the per-step manual annotation typically used to train process rewards by tree-search-based reinforcement learning: Given oracle final correct answers, ReST-MCTS* is able to infer the correct process rewards by estimating the probability this step can help lead to the correct answer. These inferred rewards serve dual purposes: they act as value targets for further refining the process reward model and also facilitate the selection of high-quality traces for policy model self-training. We first show that the tree-search policy in ReST-MCTS* achieves higher accuracy compared with prior LLM reasoning baselines such as Best-of-N and Tree-of-Thought, within the same search budget. We then show that by using traces searched by this tree-search policy as training data, we can continuously enhance the three language models for multiple iterations, and outperform other self-training algorithms such as ReST$^\text{EM}$ and Self-Rewarding LM.

With the widespread adoption of Large Language Models (LLMs), the prevalence of iterative interactions among these models is anticipated to increase. Notably, recent advancements in multi-round on-policy self-improving methods allow LLMs to generate new examples for training subsequent models. At the same time, multi-agent LLM systems, involving automated interactions among agents, are also increasing in prominence. Thus, in both short and long terms, LLMs may actively engage in an evolutionary process. We draw parallels between the behavior of LLMs and the evolution of human culture, as the latter has been extensively studied by cognitive scientists for decades. Our approach involves leveraging Iterated Learning (IL), a Bayesian framework that elucidates how subtle biases are magnified during human cultural evolution, to explain some behaviors of LLMs. This paper outlines key characteristics of agents' behavior in the Bayesian-IL framework, including predictions that are supported by experimental verification with various LLMs. This theoretical framework could help to more effectively predict and guide the evolution of LLMs in desired directions.

The rise of large language models (LLMs) has significantly transformed both the construction and application of information retrieval (IR) systems. However, current interactions between IR systems and LLMs remain limited, with LLMs merely serving as part of components within IR systems, and IR systems being constructed independently of LLMs. This separated architecture restricts knowledge sharing and deep collaboration between them.In this paper, we introduce Self-Retrieval, a novel end-to-end LLM-driven information retrieval architecture.Self-Retrieval unifies all essential IR functions within a single LLM, leveraging the inherent capabilities of LLMs throughout the IR process.Specifically, Self-Retrieval internalizes the retrieval corpus through self-supervised learning, transforms the retrieval process into sequential passage generation, and performs relevance assessment for reranking.Experimental results demonstrate that Self-Retrieval not only outperforms existing retrieval approaches by a significant margin, but also substantially enhances the performance of LLM-driven downstream applications like retrieval-augmented generation.

How do large language models (LLMs) encode the state of the world, including the status of entities and their relations, as described by a text? While existing work directly probes for a complete state of the world, our research explores whether and how LLMs abstract this world state in their internal representations. We propose a new framework for probing for world representations through the lens of state abstraction theory from reinforcement learning, which emphasizes different levels of abstraction, distinguishing between general abstractions that facilitate predicting future states and goal-oriented abstractions that guide the subsequent actions to accomplish tasks. To instantiate this framework, we design a text-based planning task, where an LLM acts as an agent in an environment and interacts with objects in containers to achieve a specified goal state. Our experiments reveal that fine-tuning as well as advanced pre-training strengthens LLM-built representations' tendency of maintaining goal-oriented abstractions during decoding, prioritizing task completion over recovery of the world's state and dynamics.

Developing intelligent pediatric consultation systems offers promising prospects for improving diagnostic efficiency, especially in China, where healthcare resources are scarce. Despite recent advances in Large Language Models (LLMs) for Chinese medicine, their performance is sub-optimal in pediatric applications due to inadequate instruction data and vulnerable training procedures.To address the above issues, this paper builds PedCorpus, a high-quality dataset of over 300,000 multi-task instructions from pediatric textbooks, guidelines, and knowledge graph resources to fulfil diverse diagnostic demands. Upon well-designed PedCorpus, we propose PediatricsGPT, the first Chinese pediatric LLM assistant built on a systematic and robust training pipeline.In the continuous pre-training phase, we introduce a hybrid instruction pre-training mechanism to mitigate the internal-injected knowledge inconsistency of LLMs for medical domain adaptation. Immediately, the full-parameter Supervised Fine-Tuning (SFT) is utilized to incorporate the general medical knowledge schema into the models. After that, we devise a direct following preference optimization to enhance the generation of pediatrician-like humanistic responses. In the parameter-efficient secondary SFT phase,a mixture of universal-specific experts strategy is presented to resolve the competency conflict between medical generalist and pediatric expertise mastery. Extensive results based on the metrics, GPT-4, and doctor evaluations on distinct downstream tasks show that PediatricsGPT consistently outperforms previous Chinese medical LLMs. The project and data will be released at https://github.com/ydk122024/PediatricsGPT.

Thousands of new scientific papers are published each month. Such information overload complicates researcher efforts to stay current with the state-of-the-art as well as to verify and correctly attribute claims. We pose the following research question: Given a text excerpt referencing a paper, could an LM act as a research assistant to correctly identify the referenced paper? We advance efforts to answer this question by building a benchmark that evaluates the abilities of LMs in citation attribution. Our benchmark, CiteME, consists of text excerpts from recent machine learning papers, each referencing a single other paper. CiteME use reveals a large gap between frontier LMs and human performance, with LMs achieving only 4.2-18.5\% accuracy and humans 69.7\%. We close this gap by introducing CiteAgent, an autonomous system built on the GPT-4o LM that can also search and read papers, which achieves an accuracy of 35.3\% on CiteME. Overall, CiteME serves as a challenging testbed for open-ended claim attribution, driving the research community towards a future where any claim made by an LM can be automatically verified and discarded if found to be incorrect.

Large language models (LLMs) exhibit hallucinations in long-form question-answering tasks across various domains and wide applications. Current hallucination detection and mitigation datasets are limited in domain and size, which struggle to scale due to prohibitive labor costs and insufficient reliability of existing hallucination annotators. To facilitate the scalable oversight of LLM hallucinations, this paper introduces an iterative self-training framework that simultaneously and progressively scales up the annotation dataset and improves the accuracy of the annotator. Based on the Expectation Maximization algorithm, in each iteration, the framework first applies an automatic hallucination annotation pipeline for a scaled dataset and then trains a more accurate annotator on the dataset. This new annotator is adopted in the annotation pipeline for the next iteration. Extensive experimental results demonstrate that the finally obtained hallucination annotator with only 7B parameters surpasses GPT-4 and obtains new state-of-the-art hallucination detection results on HaluEval and HalluQA by zero-shot inference. Such an annotator can not only evaluate the hallucination levels of various LLMs on the large-scale dataset but also help to mitigate the hallucination of LLMs generations, with the Natural Language Inference metric increasing from 25% to 37% on HaluEval.

Large language models (LLMs) have demonstrated remarkable capabilities, but their outputs can sometimes be unreliable or factually incorrect. To address this, we introduce Self Logits Evolution Decoding (SLED), a novel decoding framework that enhances the truthfulness of LLMs without relying on external knowledge bases or requiring further fine-tuning. From an optimization perspective, our SLED framework leverages the latent knowledge embedded within the LLM by contrasting the output logits from the final layer with those from early layers. It then utilizes an approximate gradient approach to enable latent knowledge to guide the self-refinement of outputs, thereby effectively improving factual accuracy. Extensive experiments have been conducted on established benchmarks across a diverse range of model families (LLaMA 2, LLaMA 3, Gemma) and scales (from 2B to 70B), including more advanced architectural configurations such as the mixture of experts (MoE). Our evaluation spans a wide variety of tasks, including multi-choice, open-generation, and adaptations to chain-of-thought reasoning tasks. The results demonstrate that SLED consistently improves factual accuracy by up to 20\% compared to existing decoding methods while maintaining natural language fluency and negligible latency overhead. Furthermore, it can be flexibly combined with other decoding methods to further enhance their performance.

Human-Oriented Binary Reverse Engineering (HOBRE) lies at the intersection of binary and source code, aiming to lift binary code to human-readable content relevant to source code, thereby bridging the binary-source semantic gap. Recent advancements in uni-modal code model pre-training, particularly in generative Source Code Foundation Models (SCFMs) and binary understanding models, have laid the groundwork for transfer learning applicable to HOBRE. However, existing approaches for HOBRE rely heavily on uni-modal models like SCFMs for supervised fine-tuning or general LLMs for prompting, resulting in sub-optimal performance. Inspired by recent progress in large multi-modal models, we propose that it is possible to harness the strengths of uni-modal code models from both sides to bridge the semantic gap effectively. In this paper, we introduce a novel probe-and-recover framework that incorporates a binary-source encoder-decoder model and black-box LLMs for binary analysis. Our approach leverages the pre-trained knowledge within SCFMs to synthesize relevant, symbol-rich code fragments as context. This additional context enables black-box LLMs to enhance recovery accuracy. We demonstrate significant improvements in zero-shot binary summarization and binary function name recovery, with a 10.3% relative gain in CHRF and a 16.7% relative gain in a GPT4-based metric for summarization, as well as a 6.7% and 7.4% absolute increase in token-level precision and recall for name recovery, respectively. These results highlight the effectiveness of our approach in automating and improving binary code analysis.

Large language models (LLMs) have significantly advanced performance across a spectrum of natural language processing (NLP) tasks. Yet, their application to knowledge graphs (KGs), which describe facts in the form of triplets and allow minimal hallucinations, remains an underexplored frontier. In this paper, we investigate the integration of LLMs with KGs by introducing a specialized KG Language (KGL), where a sentence precisely consists of an entity noun, a relation verb, and ends with another entity noun. Despite KGL's unfamiliar vocabulary to the LLM, we facilitate its learning through a tailored dictionary and illustrative sentences, and enhance context understanding via real-time KG context retrieval and KGL token embedding augmentation. Our results reveal that LLMs can achieve fluency in KGL, drastically reducing errors compared to conventional KG embedding methods on KG completion. Furthermore, our enhanced LLM shows exceptional competence in generating accurate three-word sentences from an initial entity and interpreting new unseen terms out of KGs.

Large language models (LLMs) have developed impressive performance and strong explainability across various reasoning scenarios, marking a significant stride towards mimicking human-like intelligence. Despite this, when tasked with several simple questions supported by a generic fact, LLMs often struggle to abstract and apply the generic fact to provide consistent and precise answers, revealing a deficiency in abstract reasoning abilities. This has sparked a vigorous debate about whether LLMs are genuinely reasoning or merely memorizing. In light of this, we design a preliminary study to quantify and delve into the abstract reasoning abilities of existing LLMs. Our findings reveal a substantial discrepancy between their general reasoning and abstract reasoning performances. To relieve this problem, we tailor an abstract reasoning dataset (AbsR) together with a meaningful learning paradigm to teach LLMs how to leverage generic facts for reasoning purposes. The results show that our approach not only boosts the general reasoning performance of LLMs but also makes considerable strides towards their capacity for abstract reasoning, moving beyond simple memorization or imitation to a more nuanced understanding and application of generic facts. The code is available at https://github.com/Waste-Wood/MeanLearn.

While large language models have increased dramatically in accuracy on numerous tasks, they are still lacking in their ability to express uncertainty about outcomes. Calibration is a fundamental form of uncertainty quantification. A calibrated risk score, on average, reflects the true frequency of outcomes in a population. We introduce folktexts, a software package that provides datasets and tools to evaluate and benchmark the calibration properties of large language models. Our goal is to strengthen the evaluation ecosystem in a direction that was previously underserved, specifically, the systematic evaluation of uncertainty quantification in large language models. Under the hood, folktexts derives datasets consisting of prompt-completion pair from US Census data products, specifically, the American Community Survey. The package provides an easy-to-use, extensible API that allows for different models, metrics, prompting templates, and ways to extract predictive scores from language models. We demonstrate the necessity and utility of our package through a large-scale evaluation of popular large language models. Our empirical results show that, despite having surprisingly strong predictive capabilities, model outputs are wildly miscalibrated.

The paper proposes a novel evaluation metric for automatic medical report generation from X-ray images, VLScore. It aims to overcome the limitations of existing evaluation methods, which either focus solely on textual similarities, ignoring clinical aspects, or concentrate only on a single clinical aspect, the pathology, neglecting all other factors. The key idea of our metric is to measure the similarity between radiology reports while considering the corresponding image. We demonstrate the benefit of our metric through evaluation on a dataset where radiologists marked errors in pairs of reports, showing notable alignment with radiologists' judgments. In addition, we provide a new dataset for evaluating metrics. This dataset includes well-designed perturbations that distinguish between significant modifications (e.g., removal of a diagnosis) and insignificant ones. It highlights the weaknesses in current evaluation metrics and provides a clear framework for analysis.

Transformer based large-language models (LLMs) display extreme proficiency with language yet a precise understanding of how they work remains elusive. One way of demystifying transformer predictions would be to describe how they depend on their context in terms of simple template functions. This paper takes a first step in this direction by considering families of functions (i.e. rules) formed out of simple N-gram based statistics of the training data. By studying how well these rulesets approximate transformer predictions, we obtain a variety of novel discoveries: a simple method to detect overfitting during training without using a holdout set, a quantitative measure of how transformers progress from learning simple to more complex statistical rules over the course of training, a model-variance criterion governing when transformer predictions tend to be described by N-gram rules, and insights into how well transformers can be approximated by N-gram rulesets in the limit where these rulesets become increasingly complex. In this latter direction, we find that for 79% and 68% of LLM next-token distributions on TinyStories and Wikipedia, respectively, their top-1 predictions agree with those provided by our N-gram rulesets.

Large language models (LLMs) have rapidly advanced and demonstrated impressive capabilities. In-Context Learning (ICL) and Parameter-Efficient Fine-Tuning (PEFT) are currently two mainstream methods for augmenting LLMs to downstream tasks. ICL typically constructs a few-shot learning scenario, either manually or by setting up a Retrieval-Augmented Generation (RAG) system, helping models quickly grasp domain knowledge or question-answering patterns without changing model parameters. However, this approach involves trade-offs, such as slower inference speed and increased space occupancy. PEFT assists the model in adapting to tasks through minimal parameter modifications, but the training process still demands high hardware requirements, even with a small number of parameters involved. To address these challenges, we propose Reference Trustable Decoding (RTD), a paradigm that allows models to quickly adapt to new tasks without fine-tuning, maintaining low inference costs. RTD constructs a reference datastore from the provided training examples and optimizes the LLM's final vocabulary distribution by flexibly selecting suitable references based on the input, resulting in more trustable responses and enabling the model to adapt to downstream tasks at a low cost. Experimental evaluations on various LLMs using different benchmarks demonstrate that RTD establishes a new paradigm for augmenting models to downstream tasks. Furthermore, our method exhibits strong orthogonality with traditional methods, allowing for concurrent usage. Our code can be found at https://github.com/ShiLuohe/ReferenceTrustableDecoding.

Large Language Models (LLMs) are distinguished by their massive parameter counts, which typically result in significant redundancy. This work introduces MaskLLM, a learnable pruning method that establishes Semi-structured (or ``N:M'') Sparsity in LLMs, aimed at reducing computational overhead during inference. Instead of developing a new importance criterion, MaskLLM explicitly models N:M patterns as a learnable distribution through Gumbel Softmax sampling. This approach facilitates end-to-end training on large-scale datasets and offers two notable advantages: 1) High-quality Masks - our method effectively scales to large datasets and learns accurate masks; 2) Transferability - the probabilistic modeling of mask distribution enables the transfer learning of sparsity across domains or tasks. We assessed MaskLLM using 2:4 sparsity on various LLMs, including LLaMA-2, Nemotron-4, and GPT-3, with sizes ranging from 843M to 15B parameters, and our empirical results show substantial improvements over state-of-the-art methods. For instance, leading approaches achieve a perplexity (PPL) of 10 or greater on Wikitext compared to the dense model's 5.12 PPL, but MaskLLM achieves a significantly lower 6.72 PPL solely by learning the masks with frozen weights. Furthermore, MaskLLM's learnable nature allows customized masks for lossless application of 2:4 sparsity to downstream tasks or domains. Code is available at https://github.com/NVlabs/MaskLLM.

Public benchmarks play an essential role in the evaluation of large language models. However, data contamination can lead to inflated performance, rendering them unreliable for model comparison. It is therefore crucial to detect contamination and estimate its impact on measured performance. Unfortunately, existing detection methods can be easily evaded and fail to quantify contamination. To overcome these limitations, we propose a novel definition of contamination as artificially inflated and non-generalizing benchmark performance instead of the inclusion of benchmark samples in the training data. This perspective enables us to detect any model with inflated performance, i.e., performance that does not generalize to rephrased samples, synthetic samples from the same distribution, or different benchmarks for the same task. Based on this insight, we develop ConStat, a statistical method that reliably detects and quantifies contamination by comparing performance between a primary and reference benchmark relative to a set of reference models. We demonstrate the effectiveness of ConStat in an extensive evaluation of diverse model architectures, benchmarks, and contamination scenarios and find high levels of contamination in multiple popular models including Mistral, Llama, Yi, and the top-3 Open LLM Leaderboard models.

Direct Preference Optimization (DPO) is a widely used offline preference optimization algorithm that reparameterizes reward functions in reinforcement learning from human feedback (RLHF) to enhance simplicity and training stability. In this work, we propose SimPO, a simpler yet more effective approach. The effectiveness of SimPO is attributed to a key design: using the _average_ log probability of a sequence as the implicit reward. This reward formulation better aligns with model generation and eliminates the need for a reference model, making it more compute and memory efficient. Additionally, we introduce a target reward margin to the Bradley-Terry objective to encourage a larger margin between the winning and losing responses, further improving the algorithm's performance. We compare SimPO to DPO and its latest variants across various state-of-the-art training setups, including both base and instruction-tuned models such as Mistral, Llama 3, and Gemma 2. We evaluate on extensive chat-based evaluation benchmarks, including AlpacaEval 2, MT-Bench, and Arena-Hard. Our results demonstrate that SimPO consistently and significantly outperforms existing approaches without substantially increasing response length. Specifically, SimPO outperforms DPO by up to 6.4 points on AlpacaEval 2 and by up to 7.5 points on Arena-Hard. Our top-performing model, built on Gemma-2-9B-it, achieves a 72.4\% length-controlled win rate on AlpacaEval 2, a 59.1\% win rate on Arena-Hard, and ranks 1st on Chatbot Arena among $<$10B models with real user votes.

Frontier AI systems, including large language models (LLMs), hold increasing influence over the epistemology of human users. Such influence can reinforce prevailing societal values, potentially contributing to the lock-in of misguided moral beliefs and, consequently, the perpetuation of problematic moral practices on a broad scale. We introduce progress alignment as a technical solution to mitigate this imminent risk. Progress alignment algorithms learn to emulate the mechanics of human moral progress, thereby addressing the susceptibility of existing alignment methods to contemporary moral blindspots. To empower research in progress alignment, we introduce ProgressGym, an experimental framework allowing algorithms to learn mechanics of moral progress from history, in order to facilitate future moral progress in real-world moral decisions. Leveraging nine centuries of historical text and 18 historical LLMs, the ProgressGym framework enables codification of real-world progress alignment challenges into concrete benchmarks. We demonstrate the failures of existing alignment methods on three key challenges: tracking evolving values (PG-Follow), preemptively anticipating moral progress (PG-Predict), and regulating the feedback loop between human and AI value shifts (PG-Coevolve). In response, we present lifelong and extrapolative algorithms as initial methods of progress alignment, and build an open leaderboard soliciting novel algorithms and challenges.

In this paper, we address the challenge of speech enhancement in real-world recordings, which often contain various forms of distortion, such as background noise, reverberation, and microphone artifacts.We revisit the use of Generative Adversarial Networks (GANs) for speech enhancement and theoretically show that GANs are naturally inclined to seek the point of maximum density within the conditional clean speech distribution, which, as we argue, is essential for speech enhancement task.We study various feature extractors for perceptual loss to facilitate the stability of adversarial training, developing a methodology for probing the structure of the feature space.This leads us to integrate WavLM-based perceptual loss into MS-STFT adversarial training pipeline, creating an effective and stable training procedure for the speech enhancement model.The resulting speech enhancement model, which we refer to as FINALLY, builds upon the HiFi++ architecture, augmented with a WavLM encoder and a novel training pipeline.Empirical results on various datasets confirm our model's ability to produce clear, high-quality speech at 48 kHz, achieving state-of-the-art performance in the field of speech enhancement. Demo page: https://samsunglabs.github.io/FINALLY-page/

Recent advancements in zero-shot text-to-speech (TTS) modeling have led to significant strides in generating high-fidelity and diverse speech. However, dialogue generation, along with achieving human-like naturalness in speech, continues to be a challenge. In this paper, we introduce CoVoMix: Conversational Voice Mixture Generation, a novel model for zero-shot, human-like, multi-speaker, multi-round dialogue speech generation. CoVoMix first converts dialogue text into multiple streams of discrete tokens, with each token stream representing semantic information for individual talkers. These token streams are then fed into a flow-matching based acoustic model to generate mixed mel-spectrograms. Finally, the speech waveforms are produced using a HiFi-GAN model. Furthermore, we devise a comprehensive set of metrics for measuring the effectiveness of dialogue modeling and generation. Our experimental results show that CoVoMix can generate dialogues that are not only human-like in their naturalness and coherence but also involve multiple talkers engaging in multiple rounds of conversation. This is exemplified by instances generated in a single channel where one speaker's utterance is seamlessly mixed with another's interjections or laughter, indicating the latter's role as an attentive listener. Audio samples are enclosed in the supplementary.

We introduce Condition-Aware Self-Supervised Learning Representation (CA-SSLR), a generalist conditioning model broadly applicable to various speech-processing tasks. Compared to standard fine-tuning methods that optimize for downstream models, CA-SSLR integrates language and speaker embeddings from earlier layers, making the SSL model aware of the current language and speaker context.This approach reduces the reliance on the input audio features while preserving the integrity of the base SSLR. CA-SSLR improves the model’s capabilities and demonstrates its generality on unseen tasks with minimal task-specific tuning. Our method employs linear modulation to dynamically adjust internal representations, enabling fine-grained adaptability without significantly altering the original model behavior. Experiments show that CA-SSLR reduces the number of trainable parameters, mitigates overfitting, and excels in under-resourced and unseen tasks. Specifically, CA-SSLR achieves a 10\% relative reduction in LID errors, a 37\% improvement in ASR CER on the ML-SUPERB benchmark, and a 27\% decrease in SV EER on VoxCeleb-1, demonstrating its effectiveness.

Trained models are often composed with post-hoc transforms such as temperature scaling (TS), ensembling and stochastic weight averaging (SWA) to improve performance, robustness, uncertainty estimation, etc. However, such transforms are typically applied only after the base models have already been finalized by standard means. In this paper, we challenge this practice with an extensive empirical study. In particular, we demonstrate a phenomenon that we call post-hoc reversal, where performance trends are reversed after applying post-hoc transforms. This phenomenon is especially prominent in high-noise settings. For example, while base models overfit badly early in training, both ensembling and SWA favor base models trained for more epochs. Post-hoc reversal can also prevent the appearance of double descent and mitigate mismatches between test loss and test error seen in base models. Preliminary analyses suggest that these transforms induce reversal by suppressing the influence of mislabeled examples, exploiting differences in their learning dynamics from those of clean examples. Based on our findings, we propose post-hoc selection, a simple technique whereby post-hoc metrics inform model development decisions such as early stopping, checkpointing, and broader hyperparameter choices. Our experiments span real-world vision, language, tabular and graph datasets. On an LLM instruction tuning dataset, post-hoc selection results in >1.5x MMLU improvement compared to naive selection.

Optimizing neural networks with loss that contain high-dimensional and high-order differential operators is expensive to evaluate with back-propagation due to $\mathcal{O}(d^{k})$ scaling of the derivative tensor size and the $\mathcal{O}(2^{k-1}L)$ scaling in the computation graph, where $d$ is the dimension of the domain, $L$ is the number of ops in the forward computation graph, and $k$ is the derivative order. In previous works, the polynomial scaling in $d$ was addressed by amortizing the computation over the optimization process via randomization. Separately, the exponential scaling in $k$ for univariate functions ($d=1$) was addressed with high-order auto-differentiation (AD). In this work, we show how to efficiently perform arbitrary contraction of the derivative tensor of arbitrary order for multivariate functions, by properly constructing the input tangents to univariate high-order AD, which can be used to efficiently randomize any differential operator. When applied to Physics-Informed Neural Networks (PINNs), our method provides >1000$\times$ speed-up and >30$\times$ memory reduction over randomization with first-order AD, and we can now solve 1-million-dimensional PDEs in 8 minutes on a single NVIDIA A100 GPU. This work opens the possibility of using high-order differential operators in large-scale problems.

As a popular paradigm for juggling data privacy and collaborative training, federated learning (FL) is flourishing to distributively process the large scale of heterogeneous datasets on edged clients. Due to bandwidth limitations and security considerations, it ingeniously splits the original problem into multiple subproblems to be solved in parallel, which empowers primal dual solutions to great application values in FL. In this paper, we review the recent development of classical federated primal dual methods and point out a serious common defect of such methods in non-convex scenarios, which we say is a ``dual drift'' caused by dual hysteresis of those longstanding inactive clients under partial participation training. To further address this problem, we propose a novel Aligned Federated Primal Dual (A-FedPD) method, which constructs virtual dual updates to align global consensus and local dual variables for those protracted unparticipated local clients. Meanwhile, we provide a comprehensive analysis of the optimization and generalization efficiency for the A-FedPD method on smooth non-convex objectives, which confirms its high efficiency and practicality. Extensive experiments are conducted on several classical FL setups to validate the effectiveness of our proposed method.

In multi-label learning, each training instance is associated with multiple labels simultaneously. Traditional multi-label learning studies primarily focus on closed set scenario, i.e. the class label set of test data is identical to those used in training phase. Nevertheless, in numerous real-world scenarios, the environment is open and dynamic where unknown labels may emerge gradually during testing. In this paper, the problem of multi-label open set recognition (MLOSR) is investigated, which poses significant challenges in classifying and recognizing instances with unknown labels in multi-label setting. To enable open set multi-label prediction, a novel approach named SLAN is proposed by leveraging sub-labeling information enriched by structural information in the feature space. Accordingly, unknown labels are recognized by differentiating the sub-labeling information from holistic supervision. Experimental results on various datasets validate the effectiveness of the proposed approach in dealing with the MLOSR problem.

Dense Associative Memories are high storage capacity variants of the Hopfield networks that are capable of storing a large number of memory patterns in the weights of the network of a given size. Their common formulations typically require storing each pattern in a separate set of synaptic weights, which leads to the increase of the number of synaptic weights when new patterns are introduced. In this work we propose an alternative formulation of this class of models using random features, commonly used in kernel methods. In this formulation the number of network's parameters remains fixed. At the same time, new memories can be added to the network by modifying existing weights. We show that this novel network closely approximates the energy function and dynamics of conventional Dense Associative Memories and shares their desirable computational properties.

Embedding plays a key role in modern recommender systems because they are virtual representations of real-world entities and the foundation for subsequent decision-making models. In this paper, we propose a novel embedding update mechanism, Structure-aware Embedding Evolution (SEvo for short), to encourage related nodes to evolve similarly at each step. Unlike GNN (Graph Neural Network) that typically serves as an intermediate module, SEvo is able to directly inject graph structural information into embedding with minimal computational overhead during training. The convergence properties of SEvo along with its potential variants are theoretically analyzed to justify the validity of the designs. Moreover, SEvo can be seamlessly integrated into existing optimizers for state-of-the-art performance. Particularly SEvo-enhanced AdamW with moment estimate correction demonstrates consistent improvements across a spectrum of models and datasets, suggesting a novel technical route to effectively utilize graph structural information beyond explicit GNN modules.

This paper considers the problem of learning from multiple sets of inaccurate labels, which can be easily obtained from low-cost annotators, such as rule-based annotators. Previous works typically concentrate on aggregating information from all the annotators, overlooking the significance of data refinement. This paper presents a collaborative refining approach for learning from inaccurate labels. To refine the data, we introduce the annotator agreement as an instrument, which refers to whether multiple annotators agree or disagree on the labels for a given sample. For samples where some annotators disagree, a comparative strategy is proposed to filter noise. Through theoretical analysis, the connections among multiple sets of labels, the respective models trained on them, and the true labels are uncovered to identify relatively reliable labels. For samples where all annotators agree, an aggregating strategy is designed to mitigate potential noise. Guided by theoretical bounds on loss values, a sample selection criterion is introduced and modified to be more robust against potentially problematic values. Through these two methods, all the samples are refined during training, and these refined samples are used to train a lightweight model simultaneously. Extensive experiments are conducted on benchmark and real-world datasets to demonstrate the superiority of our methods.

We pursue transfer learning to improve classifier accuracy on a target task with few labeled examples available for training. Recent work suggests that using a source task to learn a prior distribution over neural net weights, not just an initialization, can boost target task performance. In this study, we carefully compare transfer learning with and without source task informed priors across 5 datasets. We find that standard transfer learning informed by an initialization only performs far better than reported in previous comparisons. The relative gains of methods using informative priors over standard transfer learning vary in magnitude across datasets. For the scenario of 5-300 examples per class, we find negative or negligible gains on 2 datasets, modest gains (between 1.5-3 points of accuracy) on 2 other datasets, and substantial gains (>8 points) on one dataset. Among methods using informative priors, we find that an isotropic covariance appears competitive with learned low-rank covariance matrix while being substantially simpler to understand and tune. Further analysis suggests that the mechanistic justification for informed priors -- hypothesized improved alignment between train and test loss landscapes -- is not consistently supported due to high variability in empirical landscapes. We release code to allow independent reproduction of all experiments.

Neural networks are often trained on multiple tasks, either simultaneously (multi-task learning, MTL) or sequentially (pretraining and subsequent finetuning, PT+FT). In particular, it is common practice to pretrain neural networks on a large auxiliary task before finetuning on a downstream task with fewer samples. Despite the prevalence of this approach, the inductive biases that arise from learning multiple tasks are poorly characterized. In this work, we address this gap. We describe novel implicit regularization penalties associated with MTL and PT+FT in diagonal linear networks and single-hidden-layer ReLU networks. These penalties indicate that MTL and PT+FT induce the network to reuse features in different ways. 1) Both MTL and PT+FT exhibit biases towards feature reuse between tasks, and towards sparsity in the set of learned features. We show a "conservation law" that implies a direct tradeoff between these two biases. 2) PT+FT exhibits a novel "nested feature selection" regime, not described by either the "lazy" or "rich" regimes identified in prior work, which biases it to rely on a sparse subset of the features learned during pretraining. This regime is much narrower for MTL. 3) PT+FT (but not MTL) in ReLU networks benefits from features that are correlated between the auxiliary and main task. We confirm these findings empirically with teacher-student models, and introduce a technique -- weight rescaling following pretraining -- that can elicit the nested feature selection regime. Finally, we validate our theory in deep neural networks trained on image classification. We find that weight rescaling improves performance when it causes models to display signatures of nested feature selection. Our results suggest that nested feature selection may be an important inductive bias for finetuning neural networks.

Multi-modal domain generalization (MMDG) requires that models trained on multi-modal source domains can generalize to unseen target distributions with the same modality set. Sharpness-aware minimization (SAM) is an effective technique for traditional uni-modal domain generalization (DG), however, with limited improvement in MMDG. In this paper, we identify that modality competition and discrepant uni-modal flatness are two main factors that restrict multi-modal generalization. To overcome these challenges, we propose to construct consistent flat loss regions and enhance knowledge exploitation for each modality via cross-modal knowledge transfer. Firstly, we turn to the optimization on representation-space loss landscapes instead of traditional parameter space, which allows us to build connections between modalities directly. Then, we introduce a novel method to flatten the high-loss region between minima from different modalities by interpolating mixed multi-modal representations. We implement this method by distilling and optimizing generalizable interpolated representations and assigning distinct weights for each modality considering their divergent generalization capabilities. Extensive experiments are performed on two benchmark datasets, EPIC-Kitchens and Human-Animal-Cartoon (HAC), with various modality combinations, demonstrating the effectiveness of our method under multi-source and single-source settings. Our code is open-sourced.

Multimodal large language models have fueled progress in image captioning. These models, fine-tuned on vast image datasets, exhibit a deep understanding of semantic concepts.In this work, we show that this ability can be re-purposed for audio captioning, where the joint image-language decoder can be leveraged to describe auditory content associated with image sequences within videos featuring audiovisual content. This can be achieved via multimodal alignment.Yet, this multimodal alignment task is non-trivial due to the inherent disparity between audible and visible elements in real-world videos. Moreover, multimodal representation learning often relies on contrastive learning, facing the challenge of the so-called modality gap which hinders smooth integration between modalities. In this work, we introduce a novel methodology for bridging the audiovisual modality gap by matching the distributions of tokens produced by an audio backbone and those of an image captioner. Our approach aligns the audio token distribution with that of the image tokens, enabling the model to perform zero-shot audio captioning in an unsupervised fashion. This alignment allows for the use of either audio or audiovisual input by combining or substituting the image encoder with the aligned audio encoder. Our method achieves significantly improved performances in zero-shot audio captioning, compared to existing approaches.

Recently, multi-modal entity alignment has emerged as a pivotal endeavor for the integration of Multi-Modal Knowledge Graphs (MMKGs) originating from diverse data sources. Existing works primarily focus on fully depicting entity features by designing various modality encoders or fusion approaches. However, uncertain correspondences between inter-modal or intra-modal cues, such as weak inter-modal associations, description diversity, and modality absence, still severely hinder the effective exploration of aligned entity similarities. To this end, in this paper, we propose a novel Tackling uncertain correspondences method for Multi-modal Entity Alignment (TMEA). Specifically, to handle diverse attribute knowledge descriptions, we design alignment-augmented abstract representation that incorporates the large language model and in-context learning into attribute alignment and filtering for generating and embedding the attribute abstract. In order to mitigate the influence of the modality absence, we propose to unify all modality features into a shared latent subspace and generate pseudo features via variational autoencoders according to existing modal features. Then, we develop an inter-modal commonality enhancement mechanism based on cross-attention with orthogonal constraints, to address weak semantic associations between modalities. Extensive experiments on two real-world datasets validate the effectiveness of TMEA with a clear improvement over competitive baselines.

Multimodal Large Language Models (MLLMs) have demonstrated a wide range of capabilities across many domains including Embodied AI. In this work, we study how to best ground a MLLM into different embodiments and their associated action spaces, including both continuous and discrete actions. For continuous actions, a set of learned tokenizations that capture an action at various resolutions allows for sufficient modeling precision, yielding the best performance on downstream tasks. For discrete actions, semantically aligning these actions with the native output token space of the MLLM leads to the strongest performance. We arrive at these lessons via a thorough study of seven action grounding approaches on five different environments, encompassing over 114 embodied tasks.

Compositional Reasoning (CR) entails grasping the significance of attributes, relations, and word order. Recent Vision-Language Models (VLMs), comprising a visual encoder and a Large Language Model (LLM) decoder, have demonstrated remarkable proficiency in such reasoning tasks. This prompts a crucial question: have VLMs effectively tackled the CR challenge? We conjecture that existing CR benchmarks may not adequately push the boundaries of modern VLMs due to the reliance on an LLM only negative text generation pipeline. Consequently, the negatives produced either appear as outliers from the natural language distribution learned by VLMs' LLM decoders or as improbable within the corresponding image context. To address these limitations, we introduce ConMe\footnote{ConMe is an abbreviation for Confuse Me.} -- a compositional reasoning benchmark and a novel data generation pipeline leveraging VLMs to produce `hard CR Q&A'. Through a new concept of VLMs conversing with each other to collaboratively expose their weaknesses, our pipeline autonomously generates, evaluates, and selects challenging compositional reasoning questions, establishing a robust CR benchmark, also subsequently validated manually. Our benchmark provokes a noteworthy, up to 33%, decrease in CR performance compared to preceding benchmarks, reinstating the CR challenge even for state-of-the-art VLMs.

A good benchmark for vision-language models (VLMs) should 1) be automatic, 2) present realistic tasks, 3) use fresh and real data, and 4) be difficult to game. This paper introduces Image2Struct, a benchmark for evaluating vision-language models in practical tasks of extracting structured information from images. In our tasks, VLMs are prompted to generate the underlying structured information (i.e., code) from an input image. The code can be compiled and the output image is evaluated against the input image to produce a score. This round-trip evaluation allows us to quantitatively evaluate VLMs on complex tasks with multiple correct answers. We create a pipeline that downloads fresh, user-submitted data from active online communities upon execution, evaluates the VLMs shortly, and produce a leaderboard. We introduce three tasks in the domain of web pages, LaTeX, and music and two new metrics that allow efficient and automatic comparison between a pair of images. Our initial run on twelve of the most popular VLMs shows that our preferred metric correlates with structural similarity between images. The VLMs produce a range of scores for each subtask, indicating that Image2Struct can differentiate between the performances of the VLMs. There is also a range of scores for the best performing model for each domain (e.g., 0.402 on sheet music vs 0.822 on LaTeX equations), indicating that Image2Struct contains tasks of varying difficulty. For transparency, we release the full results at https://crfm.stanford.edu/helm/image2structure/v1.0.0/.

Laplace learning algorithms for graph-based semi-supervised learning have been shown to produce degenerate predictions at low label rates and in imbalanced class regimes, particularly near class boundaries. We propose CutSSL: a framework for graph-based semi-supervised learning based on continuous nonconvex quadratic programming, which provably obtains \emph{integer} solutions. Our framework is naturally motivated by an \emph{exact} quadratic relaxation of a cardinality-constrained minimum-cut graph partitioning problem. Furthermore, we show our formulation is related to an optimization problem whose approximate solution is the mean-shifted Laplace learning heuristic, thus providing new insight into the performance of this heuristic. We demonstrate that CutSSL significantly surpasses the current state-of-the-art on k-nearest neighbor graphs and large real-world graph benchmarks across a variety of label rates, class imbalance, and label imbalance regimes. Our implementation is available on Colab\footnote{\url{https://colab.research.google.com/drive/1tGU5rxE1N5d0KGcNzlvZ0BgRc7_vob7b?usp=sharing}}.

In recent years, semi-supervised learning (SSL) has gained significant attention due to its ability to leverage both labeled and unlabeled data to improve model performance, especially when labeled data is scarce. However, most current SSL methods rely on heuristics or predefined rules for generating pseudo-labels and leveraging unlabeled data. They are limited to exploiting loss functions and regularization methods within the standard norm. In this paper, we propose a novel Reinforcement Learning (RL) Guided SSL method, RLGSSL, that formulates SSL as a one-armed bandit problem and deploys an innovative RL loss based on weighted reward to adaptively guide the learning process of the prediction model. RLGSSL incorporates a carefully designed reward function that balances the use of labeled and unlabeled data to enhance generalization performance. A semi-supervised teacher-student framework is further deployed to increase the learning stability. We demonstrate the effectiveness of RLGSSL through extensive experiments on several benchmark datasets and show that our approach achieves consistent superior performance compared to state-of-the-art SSL methods.

We introduce Cambrian-1, a family of multimodal LLMs (MLLMs) designed with a vision-centric approach. While stronger language models can enhance multimodal capabilities, the design choices for vision components are often insufficiently explored and disconnected from visual representation learning research. This gap hinders accurate sensory grounding in real-world scenarios. Our study uses LLMs and visual instruction tuning as an interface to evaluate various visual representations, offering new insights into different models and architectures—self-supervised, strongly supervised, or combinations thereof—based on experiments with over 15 vision models. We critically examine existing MLLM benchmarks, addressing the difficulties involved in consolidating and interpreting results from various tasks. To further improve visual grounding, we propose spatial vision aggregator (SVA), a dynamic and spatially-aware connector that integrates vision features with LLMs while reducing the number of tokens. Additionally, we discuss the curation of high-quality visual instruction-tuning data from publicly available sources, emphasizing the importance of distribution balancing. Collectively, Cambrian-1 not only achieves state-of-the-art performances but also serves as a comprehensive, open cookbook for instruction-tuned MLLMs. We provide model weights, code, supporting tools, datasets, and detailed instruction-tuning and evaluation recipes. We hope our release will inspire and accelerate advancements in multimodal systems and visual representation learning.

The state space models, employing recursively propagated features, demonstrate strong representation capabilities comparable to Transformer models and superior efficiency.However, constrained by the inherent geometric constraints of sequences, it still falls short in modeling long-range dependencies.To address this issue, we propose the MambaTree network, which first dynamically generates a tree topology based on spatial relationships and input features.Then, feature propagation is performed based on this graph, thereby breaking the original sequence constraints to achieve stronger representation capabilities.Additionally, we introduce a linear complexity dynamic programming algorithm to enhance long-range interactions without increasing computational cost.MambaTree is a versatile multimodal framework that can be applied to both visual and textual tasks.Extensive experiments demonstrate that our method significantly outperforms existing structured state space models on image classification, object detection and segmentation.Besides, by fine-tuning large language models, our approach achieves consistent improvements in multiple textual tasks at minor training cost.

Variational Autoencoders for multimodal data hold promise for many tasks in data analysis, such as representation learning, conditional generation, and imputation.Current architectures either share the encoder output, decoder input, or both across modalities to learn a shared representation. Such architectures impose hard constraints on the model. In this work, we show that a better latent representation can be obtained by replacing these hard constraints with a soft constraint. We propose a new mixture-of-experts prior, softly guiding each modality's latent representation towards a shared aggregate posterior.This approach results in a superior latent representation and allows each encoding to preserve information better from its uncompressed original features. In extensive experiments on multiple benchmark datasets and two challenging real-world datasets, we show improved learned latent representations and imputation of missing data modalities compared to existing methods.

Pre-trained vision-language models (e.g., CLIP) have shown powerful zero-shot transfer capabilities. But they still struggle with domain shifts and typically require labeled data to adapt to downstream tasks, which could be costly. In this work, we aim to leverage unlabeled data that naturally spans multiple domains to enhance the transferability of vision-language models. Under this unsupervised multi-domain setting, we have identified inherent model bias within CLIP, notably in its visual and text encoders. Specifically, we observe that CLIP’s visual encoder tends to prioritize encoding domain over discriminative category information, meanwhile its text encoder exhibits a preference for domain-relevant classes. To mitigate this model bias, we propose a training-free and label-free feature calibration method, Unsupervised Multi-domain Feature Calibration (UMFC). UMFC estimates image-level biases from domain-specific features and text-level biases from the direction of domain transition. These biases are subsequently subtracted from original image and text features separately, to render them domain-invariant. We evaluate our method on multiple settings including transductive learning and test-time adaptation. Extensive experiments show that our method outperforms CLIP and performs on par with the state-of-the-arts that need additional annotations or optimization.Our code is available at https://github.com/GIT-LJc/UMFC.

Vision-Language Models seamlessly discriminate among arbitrary semantic categories, yet they still suffer from poor generalization when presented with challenging examples. For this reason, Episodic Test-Time Adaptation (TTA) strategies have recently emerged as powerful techniques to adapt VLMs in the presence of a single unlabeled image. The recent literature on TTA is dominated by the paradigm of prompt tuning by Marginal Entropy Minimization, which, relying on online backpropagation, inevitably slows down inference while increasing memory. In this work, we theoretically investigate the properties of this approach and unveil that a surprisingly strong TTA method lies dormant and hidden within it. We term this approach ZERO (TTA with “zero” temperature), whose design is both incredibly effective and frustratingly simple: augment N times, predict, retain the most confident predictions, and marginalize after setting the Softmax temperature to zero. Remarkably, ZERO requires a single batched forward pass through the vision encoder only and no backward passes. We thoroughly evaluate our approach following the experimental protocol established in the literature and show that ZERO largely surpasses or compares favorably w.r.t. the state-of-the-art while being almost 10× faster and 13× more memory friendly than standard Test-Time Prompt Tuning. Thanks to its simplicity and comparatively negligible computation, ZERO can serve as a strong baseline for future work in this field. Code will be available.

While recent advancements in large multimodal models (LMMs) have significantly improved their abilities in image quality assessment (IQA) relying on absolute quality rating, how to transfer reliable relative quality comparison outputs to continuous perceptual quality scores remains largely unexplored. To address this gap, we introduce an all-around LMM-based NR-IQA model, which is capable of producing qualitatively comparative responses and effectively translating these discrete comparison outcomes into a continuous quality score. Specifically, during training, we present to generate scaled-up comparative instructions by comparing images from the same IQA dataset, allowing for more flexible integration of diverse IQA datasets. Utilizing the established large-scale training corpus, we develop a human-like visual quality comparator. During inference, moving beyond binary choices, we propose a soft comparison method that calculates the likelihood of the test image being preferred over multiple predefined anchor images. The quality score is further optimized by maximum a posteriori estimation with the resulting probability matrix. Extensive experiments on nine IQA datasets validate that the Compare2Score effectively bridges text-defined comparative levels during training with converted single image quality scores for inference, surpassing state-of-the-art IQA models across diverse scenarios. Moreover, we verify that the probability-matrix-based inference conversion not only improves the rating accuracy of Compare2Score but also zero-shot general-purpose LMMs, suggesting its intrinsic effectiveness.

Continual learning (CL) aims to help deep neural networks to learn new knowledge while retaining what has been learned. Owing to their powerful generalizability, pre-trained vision-language models such as Contrastive Language-Image Pre-training (CLIP) have lately gained traction as practical CL candidates. However, the domain mismatch between the pre-training and the downstream CL tasks calls for finetuning of the CLIP on the latter. The deterministic nature of the existing finetuning methods makes them overlook the many possible interactions across the modalities and deems them unsafe for high-risk tasks requiring reliable uncertainty estimation. To address these, our work proposes Continual LeArning with Probabilistic finetuning (CLAP) - a probabilistic modeling framework over visual-guided text features per task, thus providing more calibrated CL finetuning. Unlike recent data-hungry anti-forgetting CL techniques, CLAP alleviates forgetting by exploiting the rich pre-trained knowledge of CLIP for weight initialization and distribution regularization of task-specific parameters. Cooperating with the diverse range of existing prompting methods, CLAP can surpass the predominant deterministic finetuning approaches for CL with CLIP. We conclude with out-of-the-box applications of superior uncertainty estimation abilities of CLAP including novel data detection and exemplar selection within the existing CL setups. Our code is available at https://github.com/srvCodes/clap4clip.

Audio-Visual Question Answering (AVQA) is a complex multi-modal reasoning task, demanding intelligent systems to accurately respond to natural language queries based on audio-video input pairs. Nevertheless, prevalent AVQA approaches are prone to overlearning dataset biases, resulting in poor robustness. Furthermore, current datasets may not provide a precise diagnostic for these methods. To tackle these challenges, firstly, we propose a novel dataset, MUSIC-AVQA-R, crafted in two steps: rephrasing questions within the test split of a public dataset (MUSIC-AVQA) and subsequently introducing distribution shifts to split questions. The former leads to a large, diverse test space, while the latter results in a comprehensive robustness evaluation on rare, frequent, and overall questions. Secondly, we propose a robust architecture that utilizes a multifaceted cycle collaborative debiasing strategy to overcome bias learning. Experimental results show that this architecture achieves state-of-the-art performance on MUSIC-AVQA-R, notably obtaining a significant improvement of 9.32\%. Extensive ablation experiments are conducted on the two datasets mentioned to analyze the component effectiveness within the debiasing strategy. Additionally, we highlight the limited robustness of existing multi-modal QA methods through the evaluation on our dataset. We also conduct experiments combining various baselines with our proposed strategy on two datasets to verify its plug-and-play capability. Our dataset and code are available at https://github.com/reml-group/MUSIC-AVQA-R.

Multiple clustering aims to discover various latent structures of data from different aspects. Deep multiple clustering methods have achieved remarkable performance by exploiting complex patterns and relationships in data. However, existing works struggle to flexibly adapt to diverse user-specific needs in data grouping, which may require manual understanding of each clustering. To address these limitations, we introduce Multi-Sub, a novel end-to-end multiple clustering approach that incorporates a multi-modal subspace proxy learning framework in this work. Utilizing the synergistic capabilities of CLIP and GPT-4, Multi-Sub aligns textual prompts expressing user preferences with their corresponding visual representations. This is achieved by automatically generating proxy words from large language models that act as subspace bases, thus allowing for the customized representation of data in terms specific to the user’s interests. Our method consistently outperforms existing baselines across a broad set of datasets in visual multiple clustering tasks. Our code is available at https://github.com/Alexander-Yao/Multi-Sub.

Natural images captured by mobile devices often suffer from multiple types of degradation, such as noise, blur, and low light. Traditional image restoration methods require manual selection of specific tasks, algorithms, and execution sequences, which is time-consuming and may yield suboptimal results. All-in-one models, though capable of handling multiple tasks, typically support only a limited range and often produce overly smooth, low-fidelity outcomes due to their broad data distribution fitting. To address these challenges, we first define a new pipeline for restoring images with multiple degradations, and then introduce RestoreAgent, an intelligent image restoration system leveraging multimodal large language models. RestoreAgent autonomously assesses the type and extent of degradation in input images and performs restoration through (1) determining the appropriate restoration tasks, (2) optimizing the task sequence, (3) selecting the most suitable models, and (4) executing the restoration. Experimental results demonstrate the superior performance of RestoreAgent in handling complex degradation, surpassing human experts. Furthermore, the system’s modular design facilitates the fast integration of new tasks and models.

We characterized the generalization capabilities of DNN-based encoding models when predicting neuronal responses from the visual cortex. We collected MacaqueITBench, a large-scale dataset of neural population responses from the macaque inferior temporal (IT) cortex to over $300,000$ images, comprising $8,233$ unique natural images presented to seven monkeys over $109$ sessions. Using MacaqueITBench, we investigated the impact of distribution shifts on models predicting neural activity by dividing the images into Out-Of-Distribution (OOD) train and test splits. The OOD splits included several different image-computable types including image contrast, hue, intensity, temperature, and saturation. Compared to the performance on in-distribution test images---the conventional way these models have been evaluated---models performed worse at predicting neuronal responses to out-of-distribution images, retaining as little as 20\% of the performance on in-distribution test images. The generalization performance under OOD shifts can be well accounted by a simple image similarity metric---the cosine distance between image representations extracted from a pre-trained object recognition model is a strong predictor of neural predictivity under different distribution shifts. The dataset of images, neuronal firing rate recordings, and computational benchmarks are hosted publicly at: https://drive.google.com/drive/folders/1OZQdPY6km6alH20mu5E6X_9Ke6HnHQAg?usp=share_link.

Human languages support both semantic categorization and local pragmatic interactions that require context-sensitive reasoning about meaning. While semantics and pragmatics are two fundamental aspects of language, they are typically studied independently and their co-evolution is largely under-explored. Here, we aim to bridge this gap by studying how a shared lexicon may emerge from local pragmatic interactions. To this end, we extend a recent information-theoretic framework for emergent communication in artificial agents, which integrates utility maximization, associated with pragmatics, with general communicative constraints that are believed to shape human semantic systems. Specifically, we show how to adapt this framework to train agents via unsupervised pragmatic interactions, and then evaluate their emergent lexical semantics. We test this approach in a rich visual domain of naturalistic images, and find that key human-like properties of the lexicon emerge when agents are guided by both context-specific utility and general communicative pressures, suggesting that both aspects are crucial for understanding how language may evolve in humans and in artificial agents.

Deep neural networks (DNNs) are widely used models for investigating biological visual representations. However, existing DNNs are mostly designed to analyze neural responses to static images, relying on feedforward structures and lacking physiological neuronal mechanisms. There is limited insight into how the visual cortex represents natural movie stimuli that contain context-rich information. To address these problems, this work proposes the long-range feedback spiking network (LoRaFB-SNet), which mimics top-down connections between cortical regions and incorporates spike information processing mechanisms inherent to biological neurons. Taking into account the temporal dependence of representations under movie stimuli, we present Time-Series Representational Similarity Analysis (TSRSA) to measure the similarity between model representations and visual cortical representations of mice. LoRaFB-SNet exhibits the highest level of representational similarity, outperforming other well-known and leading alternatives across various experimental paradigms, especially when representing long movie stimuli. We further conduct experiments to quantify how temporal structures (dynamic information) and static textures (static information) of the movie stimuli influence representational similarity, suggesting that our model benefits from long-range feedback to encode context-dependent representations just like the brain. Altogether, LoRaFB-SNet is highly competent in capturing both dynamic and static representations of the mouse visual cortex and contributes to the understanding of movie processing mechanisms of the visual system. Our codes are available at https://github.com/Grasshlw/SNN-Neural-Similarity-Movie.

Biological motion perception (BMP) refers to humans' ability to perceive and recognize the actions of living beings solely from their motion patterns, sometimes as minimal as those depicted on point-light displays. While humans excel at these tasks \textit{without any prior training}, current AI models struggle with poor generalization performance. To close this research gap, we propose the Motion Perceiver (MP). MP solely relies on patch-level optical flows from video clips as inputs. During training, it learns prototypical flow snapshots through a competitive binding mechanism and integrates invariant motion representations to predict action labels for the given video. During inference, we evaluate the generalization ability of all AI models and humans on 62,656 video stimuli spanning 24 BMP conditions using point-light displays in neuroscience. Remarkably, MP outperforms all existing AI models with a maximum improvement of 29\% in top-1 action recognition accuracy on these conditions. Moreover, we benchmark all AI models in point-light displays of two standard video datasets in computer vision. MP also demonstrates superior performance in these cases. More interestingly, via psychophysics experiments, we found that MP recognizes biological movements in a way that aligns with human behaviors. Our data and code are available at https://github.com/ZhangLab-DeepNeuroCogLab/MotionPerceiver.

Over the past decade, studies of naturalistic language processing where participants are scanned while listening to continuous text have flourished. Using word embeddings at first, then large language models, researchers have created encoding models to analyze the brain signals. Presenting these models with the same text as the participants allows to identify brain areas where there is a significant correlation between the functional magnetic resonance imaging (fMRI) time series and the ones predicted by the models' artificial neurons. One intriguing finding from these studies is that they have revealed highly symmetric bilateral activation patterns, somewhat at odds with the well-known left lateralization of language processing. Here, we report analyses of an fMRI dataset where we manipulate the complexity of large language models, testing 28 pretrained models from 8 different families, ranging from 124M to 14.2B parameters. First, we observe that the performance of models in predicting brain responses follows a scaling law, where the fit with brain activity increases linearly with the logarithm of the number of parameters of the model (and its performance on natural language processing tasks). Second, although this effect is present in both hemispheres, it is stronger in the left than in the right hemisphere. Specifically, the left-right difference in brain correlation follows a scaling law with the number of parameters. This finding reconciles computational analyses of brain activity using large language models with the classic observation from aphasic patients showing left hemisphere dominance for language.

How to decode human vision through neural signals has attracted a long-standing interest in neuroscience and machine learning. Modern contrastive learning and generative models improved the performance of visual decoding and reconstruction based on functional Magnetic Resonance Imaging (fMRI). However, the high cost and low temporal resolution of fMRI limit their applications in brain-computer interfaces (BCIs), prompting a high need for visual decoding based on electroencephalography (EEG). In this study, we present an end-to-end EEG-based visual reconstruction zero-shot framework, consisting of a tailored brain encoder, called the Adaptive Thinking Mapper (ATM), which projects neural signals from different sources into the shared subspace as the clip embedding, and a two-stage multi-pipe EEG-to-image generation strategy. In stage one, EEG is embedded to align the high-level clip embedding, and then the prior diffusion model refines EEG embedding into image priors. A blurry image also decoded from EEG for maintaining the low-level feature. In stage two, we input both the high-level clip embedding, the blurry image and caption from EEG latent to a pre-trained diffusion model. Furthermore, we analyzed the impacts of different time windows and brain regions on decoding and reconstruction. The versatility of our framework is demonstrated in the magnetoencephalogram (MEG) data modality. The experimental results indicate that our EEG-based visual zero-shot framework achieves SOTA performance in classification, retrieval and reconstruction, highlighting the portability, low cost, and high temporal resolution of EEG, enabling a wide range of BCI applications. Our code is available at https://github.com/ncclab-sustech/EEGImagedecode.

Humans excel at detecting and segmenting moving objects according to the {\it Gestalt} principle of “common fate”. Remarkably, previous works have shown that human perception generalizes this principle in a zero-shot fashion to unseen textures or random dots. In this work, we seek to better understand the computational basis for this capability by evaluating a broad range of optical flow models and a neuroscience inspired motion energy model for zero-shot figure-ground segmentation of random dot stimuli. Specifically, we use the extensively validated motion energy model proposed by Simoncelli and Heeger in 1998 which is fitted to neural recordings in cortex area MT. We find that a cross section of 40 deep optical flow models trained on different datasets struggle to estimate motion patterns in random dot videos, resulting in poor figure-ground segmentation performance. Conversely, the neuroscience-inspired model significantly outperforms all optical flow models on this task. For a direct comparison to human perception, we conduct a psychophysical study using a shape identification task as a proxy to measure human segmentation performance. All state-of-the-art optical flow models fall short of human performance, but only the motion energy model matches human capability. This neuroscience-inspired model successfully addresses the lack of human-like zero-shot generalization to random dot stimuli in current computer vision models, and thus establishes a compelling link between the Gestalt psychology of human object perception and cortical motion processing in the brain.Code, models and datasets are available at https://github.com/mtangemann/motionenergysegmentation

Deep learning based neural decoding from stereotactic electroencephalography (sEEG) would likely benefit from scaling up both dataset and model size. To achieve this, combining data across multiple subjects is crucial. However, in sEEG cohorts, each subject has a variable number of electrodes placed at distinct locations in their brain, solely based on clinical needs. Such heterogeneity in electrode number/placement poses a significant challenge for data integration, since there is no clear correspondence of the neural activity recorded at distinct sites between individuals. Here we introduce seegnificant: a training framework and architecture that can be used to decode behavior across subjects using sEEG data. We tokenize the neural activity within electrodes using convolutions and extract long-term temporal dependencies between tokens using self-attention in the time dimension. The 3D location of each electrode is then mixed with the tokens, followed by another self-attention in the electrode dimension to extract effective spatiotemporal neural representations. Subject-specific heads are then used for downstream decoding tasks. Using this approach, we construct a multi-subject model trained on the combined data from 21 subjects performing a behavioral task. We demonstrate that our model is able to decode the trial-wise response time of the subjects during the behavioral task solely from neural data. We also show that the neural representations learned by pretraining our model across individuals can be transferred in a few-shot manner to new subjects. This work introduces a scalable approach towards sEEG data integration for multi-subject model training, paving the way for cross-subject generalization for sEEG decoding.

During natural evolution, the primary visual cortex (V1) of lower mammals typically forms salt-and-pepper organizations, while higher mammals and primates develop pinwheel structures with distinct topological properties. Despite the general belief that V1 neurons primarily serve as edge detectors, the functional advantages of pinwheel structures over salt-and-peppers are not well recognized. To this end, we propose a two-dimensional self-evolving spiking neural network that integrates Hebbian-like plasticity and empirical morphological data. Through extensive exposure to image data, our network evolves from salt-and-peppers to pinwheel structures, with neurons becoming localized bandpass filters responsive to various orientations. This transformation is accompanied by an increase in visual field overlap. Our findings indicate that neurons in pinwheel centers (PCs) respond more effectively to complex spatial textures in natural images, exhibiting stronger and quicker responses than those in salt-and-pepper organizations. PCs act as first-order stage processors with heightened sensitivity and reduced latency to intricate contours, while adjacent iso-orientation domains serve as second-order stage processors that refine edge representations for clearer perception. This study presents the first theoretical evidence that pinwheel structures function as crucial detectors of spatial contour saliency in the visual cortex.

One of the central goals of neuroscience is to gain a mechanistic understanding of how the dynamics of neural circuits give rise to their observed function. A popular approach towards this end is to train recurrent neural networks (RNNs) to reproduce experimental recordings of neural activity. These trained RNNs are then treated as surrogate models of biological neural circuits, whose properties can be dissected via dynamical systems analysis. How reliable are the mechanistic insights derived from this procedure? While recent advances in population-level recording technologies have allowed simultaneous recording of up to tens of thousands of neurons, this represents only a tiny fraction of most cortical circuits. Here we show that observing only a subset of neurons in a circuit can create mechanistic mismatches between a simulated teacher network and a data-constrained student, even when the two networks have matching single-unit dynamics. In particular, we show that partial observation of models of low-dimensional cortical dynamics based on functionally feedforward or low-rank connectivity can lead to surrogate models with spurious attractor structure. In total, our results illustrate the challenges inherent in accurately uncovering neural mechanisms from single-trial data, and suggest the need for new methods of validating data-constrained models for neural dynamics.

Generalized-linear dynamical models (GLDMs) remain a widely-used framework within neuroscience for modeling time-series data, such as neural spiking activity or categorical decision outcomes. Whereas the standard usage of GLDMs is to model a single data source, certain applications require jointly modeling two generalized-linear time-series sources while also dissociating their shared and private dynamics. Most existing GLDM variants and their associated learning algorithms do not support this capability. Here we address this challenge by developing a multi-step analytical subspace identification algorithm for learning a GLDM that explicitly models shared vs. private dynamics within two generalized-linear time-series. In simulations, we demonstrate our algorithm's ability to dissociate and model the dynamics within two time-series sources while being agnostic to their respective observation distributions. In neural data, we consider two specific applications of our algorithm for modeling discrete population spiking activity with respect to a secondary time-series. In both synthetic and real data, GLDMs learned with our algorithm more accurately decoded one time-series from the other using lower-dimensional latent states, as compared to models identified using existing GLDM learning algorithms.

While humans effortlessly discern intrinsic dynamics and adapt to new scenarios, modern AI systems often struggle. Current methods for visual grounding of dynamics either use pure neural-network-based simulators (black box), which may violate physical laws, or traditional physical simulators (white box), which rely on expert-defined equations that may not fully capture actual dynamics. We propose the Neural Material Adaptor (NeuMA), which integrates existing physical laws with learned corrections, facilitating accurate learning of actual dynamics while maintaining the generalizability and interpretability of physical priors. Additionally, we propose Particle-GS, a particle-driven 3D Gaussian Splatting variant that bridges simulation and observed images, allowing back-propagate image gradients to optimize the simulator. Comprehensive experiments on various dynamics in terms of grounded particle accuracy, dynamic rendering quality, and generalization ability demonstrate that NeuMA can accurately capture intrinsic dynamics. Project Page: https://xjay18.github.io/projects/neuma.html.

Despite spiking neural networks (SNNs) have demonstrated notable energy efficiency across various fields, the limited firing patterns of spiking neurons within fixed time steps restrict the expression of information, which impedes further improvement of SNN performance. In addition, current implementations of SNNs typically consider the firing rate or average membrane potential of the last layer as the output, lacking exploration of other possibilities. In this paper, we identify that the limited spike patterns of spiking neurons stem from the initial membrane potential (IMP), which is set to 0. By adjusting the IMP, the spiking neurons can generate additional firing patterns and pattern mappings. Furthermore, we find that in static tasks, the accuracy of SNNs at each time step increases as the membrane potential evolves from zero. This observation inspires us to propose a learnable IMP, which can accelerate the evolution of membrane potential and enables higher performance within a limited number of time steps. Additionally, we introduce the last time step (LTS) approach to accelerate convergence in static tasks, and we propose a label smooth temporal efficient training (TET) loss to mitigate the conflicts between optimization objective and regularization term in the vanilla TET. Our methods improve the accuracy by 4.05\% on ImageNet compared to baseline and achieve state-of-the-art performance of 87.80\% on CIFAR10-DVS and 87.86\% on N-Caltech101.

Stability in recurrent neural models poses a significant challenge, particularly in developing biologically plausible neurodynamical models that can be seamlessly trained. Traditional cortical circuit models are notoriously difficult to train due to expansive nonlinearities in the dynamical system, leading to an optimization problem with nonlinear stability constraints that are difficult to impose. Conversely, recurrent neural networks (RNNs) excel in tasks involving sequential data but lack biological plausibility and interpretability. In this work, we address these challenges by linking dynamic divisive normalization (DN) to the stability of "oscillatory recurrent gated neural integrator circuits'' (ORGaNICs), a biologically plausible recurrent cortical circuit model that dynamically achieves DN and that has been shown to simulate a wide range of neurophysiological phenomena. By using the indirect method of Lyapunov, we prove the remarkable property of unconditional local stability for an arbitrary-dimensional ORGaNICs circuit when the recurrent weight matrix is the identity. We thus connect ORGaNICs to a system of coupled damped harmonic oscillators, which enables us to derive the circuit's energy function, providing a normative principle of what the circuit, and individual neurons, aim to accomplish. Further, for a generic recurrent weight matrix, we prove the stability of the 2D model and demonstrate empirically that stability holds in higher dimensions. Finally, we show that ORGaNICs can be trained by backpropagation through time without gradient clipping/scaling, thanks to its intrinsic stability property and adaptive time constants, which address the problems of exploding, vanishing, and oscillating gradients. By evaluating the model's performance on RNN benchmarks, we find that ORGaNICs outperform alternative neurodynamical models on static image classification tasks and perform comparably to LSTMs on sequential tasks.

Event-driven spiking neural networks(SNNs) are promising neural networks that reduce the energy consumption of continuously growing AI models. Recently, keeping pace with the development of transformers, transformer-based SNNs were presented. Due to the incompatibility of self-attention with spikes, however, existing transformer-based SNNs limit themselves by either restructuring self-attention architecture or conforming to non-spike computations. In this work, we propose a novel transformer-to-SNN conversion method that outputs an end-to-end spike-based transformer, named SpikedAttention. Our method directly converts the well-trained transformer without modifying its attention architecture. For the vision task, the proposed method converts Swin Transformer into an SNN without post-training or conversion-aware training, achieving state-of-the-art SNN accuracy on ImageNet dataset, i.e., 80.0\% with 28.7M parameters. Considering weight accumulation, neuron potential update, and on-chip data movement, SpikedAttention reduces energy consumption by 42\% compared to the baseline ANN, i.e., Swin-T. Furthermore, for the first time, we demonstrate that SpikedAttention successfully converts a BERT model to an SNN with only 0.3\% accuracy loss on average consuming 58\% less energy on GLUE benchmark. Our code is available at Github ( https://github.com/sangwoohwang/SpikedAttention ).

Invasive brain-computer interfaces with Electrocorticography (ECoG) have shown promise for high-performance speech decoding in medical applications, but less damaging methods like intracranial stereo-electroencephalography (sEEG) remain underexplored. With rapid advances in representation learning, leveraging abundant recordings to enhance speech decoding is increasingly attractive. However, popular methods often pre-train temporal models based on brain-level tokens, overlooking that brain activities in different regions are highly desynchronized during tasks. Alternatively, they pre-train spatial-temporal models based on channel-level tokens but fail to evaluate them on challenging tasks like speech decoding, which requires intricate processing in specific language-related areas. To address this issue, we collected a well-annotated Chinese word-reading sEEG dataset targeting language-related brain networks from 12 subjects. Using this benchmark, we developed the Du-IN model, which extracts contextual embeddings based on region-level tokens through discrete codex-guided mask modeling. Our model achieves state-of-the-art performance on the 61-word classification task, surpassing all baselines. Model comparisons and ablation studies reveal that our design choices, including (\romannumeral1) temporal modeling based on region-level tokens by utilizing 1D depthwise convolution to fuse channels in the ventral sensorimotor cortex (vSMC) and superior temporal gyrus (STG) and (\romannumeral2) self-supervision through discrete codex-guided mask modeling, significantly contribute to this performance. Overall, our approach -- inspired by neuroscience findings and capitalizing on region-level representations from specific brain regions -- is suitable for invasive brain modeling and represents a promising neuro-inspired AI approach in brain-computer interfaces. Code and dataset are available at https://github.com/liulab-repository/Du-IN.

How do brain circuits learn to generate behaviour? While significant strides have been made in understanding learning in artificial neural networks, applying this knowledge to biological networks remains challenging. For instance, while backpropagation is known to perform accurate credit assignment of error in artificial neural networks, how a similarly powerful process can be realized within the constraints of biological circuits remains largely unclear. One of the major challenges is that the brain's extensive recurrent connectivity requires the propagation of error through both space and time, a problem that is notoriously difficult to solve in vanilla recurrent neural networks. Moreover, the extensive feedback connections in the brain are known to influence forward network activity, but the interaction between feedback-driven activity changes and local, synaptic plasticity-based learning is not fully understood. Building on our previous work modelling motor learning, this work investigates the mechanistic properties of pre-trained networks with feedback control on a standard motor task. We show that feedback control of the ongoing recurrent network dynamics approximates the optimal first-order gradient with respect to the network activities, allowing for rapid, ongoing movement correction. Moreover, we show that trial-by-trial adaptation to a persistent perturbation using a local, biologically plausible learning rule that integrates recent activity and error feedback is both more accurate and more efficient with feedback control during learning, due to the decoupling of the recurrent network dynamics and the injection of an adaptive, second-order gradient into the network dynamics. Thus, our results suggest that feedback control may guide credit assignment in biological recurrent neural networks, enabling both rapid and efficient learning in the brain.

Species range maps (SRMs) are essential tools for research and policy-making in ecology, conservation, and environmental management. However, traditional SRMs rely on the availability of environmental covariates and high-quality observational data, both of which can be challenging to obtain due to geographic inaccessibility and resource constraints. We propose a novel approach combining millions of citizen science species observations with textual descriptions from Wikipedia, covering habitat preferences and range descriptions for tens of thousands of species. Our framework maps location, species, and text descriptions into a common space, facilitating the learning of rich spatial covariates at a global scale and enabling zero-shot range estimation from textual descriptions. Evaluated on held-out species, our zero-shot SRMs significantly outperform baselines and match the performance of SRMs obtained using tens of observations. Our approach also acts as a strong prior when combined with observational data, resulting in more accurate range estimation with less data. We present extensive quantitative and qualitative analyses of the learned representations in the context of range estimation and other spatial tasks, demonstrating the effectiveness of our approach.

We consider the problem of learning the dynamics in the topology of time-evolving point clouds, the prevalent spatiotemporal model for systems exhibiting collective behavior, such as swarms of insects and birds or particles in physics. In such systems, patterns emerge from (local) interactions among self-propelled entities. While several well-understood governing equations for motion and interaction exist, they are notoriously difficult to fit to data, as most prior work requires knowledge about individual motion trajectories, i.e., a requirement that is challenging to satisfy with an increasing number of entities. To evade such confounding factors, we investigate collective behavior from a topological perspective, but instead of summarizing entire observation sequences (as done previously), we propose learning a latent dynamical model from topological features per time point. The latter is then used to formulate a downstream regression task to predict the parametrization of some a priori specified governing equation. We implement this idea based on a latent ODE learned from vectorized (static) persistence diagrams and show that a combination of recent stability results for persistent homology justifies this modeling choice. Various (ablation) experiments not only demonstrate the relevance of each model component but provide compelling empirical evidence that our proposed model -- Neural Persistence Dynamics -- substantially outperforms the state-of-the-art across a diverse set of parameter regression tasks.

Data assimilation is a vital component in modern global medium-range weather forecasting systems to obtain the best estimation of the atmospheric state by combining the short-term forecast and observations. Recently, AI-based data assimilation approaches have attracted increasing attention for their significant advantages over traditional techniques in terms of computational consumption. However, existing AI-based data assimilation methods can only handle observations with a specific resolution, lacking the compatibility and generalization ability to assimilate observations with other resolutions. Considering that complex real-world observations often have different resolutions, we propose the Fourier Neural Processes (FNP) for arbitrary-resolution data assimilation in this paper. Leveraging the efficiency of the designed modules and flexible structure of neural processes, FNP achieves state-of-the-art results in assimilating observations with varying resolutions, and also exhibits increasing advantages over the counterparts as the resolution and the amount of observations increase. Moreover, our FNP trained on a fixed resolution can directly handle the assimilation of observations with out-of-distribution resolutions and the observational information reconstruction task without additional fine-tuning, demonstrating its excellent generalization ability across data resolutions as well as across tasks. Code is available at https://github.com/OpenEarthLab/FNP.

We present DrivAerNet++, the largest and most comprehensive multimodal dataset for aerodynamic car design. DrivAerNet++ comprises 8,000 diverse car designs modeled with high-fidelity computational fluid dynamics (CFD) simulations. The dataset includes diverse car configurations such as fastback, notchback, and estateback, with different underbody and wheel designs to represent both internal combustion engines and electric vehicles. Each entry in the dataset features detailed 3D meshes, parametric models, aerodynamic coefficients, and extensive flow and surface field data, along with segmented parts for car classification and point cloud data. This dataset supports a wide array of machine learning applications including data-driven design optimization, generative modeling, surrogate model training, CFD simulation acceleration, and geometric classification. With more than 39 TB of publicly available engineering data, DrivAerNet++ fills a significant gap in available resources, providing high-quality, diverse data to enhance model training, promote generalization, and accelerate automotive design processes. Along with rigorous dataset validation, we also provide ML benchmarking results on the task of aerodynamic drag prediction, showcasing the breadth of applications supported by our dataset. This dataset is set to significantly impact automotive design and broader engineering disciplines by fostering innovation and improving the fidelity of aerodynamic evaluations.

Knowledge in materials science is widely dispersed across extensive scientific literature, posing significant challenges for efficient discovery and integration of new materials. Traditional methods, often reliant on costly and time-consuming experimental approaches, further complicate rapid innovation. Addressing these challenges, the integration of artificial intelligence with materials science has opened avenues for accelerating the discovery process, though it also demands precise annotation, data extraction, and traceability of information. To tackle these issues, this article introduces the Materials Knowledge Graph (MKG), which utilizes advanced natural language processing techniques, integrated with large language models to extract and systematically organize a decade's worth of high-quality research into structured triples, contains 162,605 nodes and 731,772 edges. MKG categorizes information into comprehensive labels such as Name, Formula, and Application, structured around a meticulously designed ontology, thus enhancing data usability and integration. By implementing network-based algorithms, MKG not only facilitates efficient link prediction but also significantly reduces reliance on traditional experimental methods. This structured approach not only streamlines materials research but also lays the groundwork for more sophisticated materials knowledge graphs.

Solving parametric partial differential equations (PDEs) presents significant challenges for data-driven methods due to the sensitivity of spatio-temporal dynamics to variations in PDE parameters. Machine learning approaches often struggle to capture this variability. To address this, data-driven approaches learn parametric PDEs by sampling a very large variety of trajectories with varying PDE parameters. We first show that incorporating conditioning mechanisms for learning parametric PDEs is essential and that among them, \textit{adaptive conditioning}, allows stronger generalization. As existing adaptive conditioning methods do not scale well with respect to the number of parameters to adapt in the neural solver, we propose GEPS, a simple adaptation mechanism to boost GEneralization in Pde Solvers via a first-order optimization and low-rank rapid adaptation of a small set of context parameters. We demonstrate the versatility of our approach for both fully data-driven and for physics-aware neural solvers. Validation performed on a whole range of spatio-temporal forecasting problems demonstrates excellent performance for generalizing to unseen conditions including initial conditions, PDE coefficients, forcing terms and solution domain. Project page: https://geps-project.github.io

Scaling has been a critical factor in improving model performance and generalization across various fields of machine learning.It involves how a model’s performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in scaling other types of machine learning models, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations, predicting the energy and forces between atoms in molecules and materials based on atomic configurations. The dominant paradigm in this field is to incorporate numerous physical domain constraints into the model, such as symmetry constraints like rotational equivariance. We contend that these increasingly complex domain constraints inhibit the scaling ability of NNIPs, and such strategies are likely to cause model performance to plateau in the long run. In this work, we take an alternative approach and start by systematically studying NNIP scaling properties and strategies. Our findings indicate that scaling the model through attention mechanisms is both efficient and improves model expressivity. These insights motivate us to develop an NNIP architecture designed for scalability: the Efficiently Scaled Attention Interatomic Potential (EScAIP). EScAIP leverages a novel multi-head self-attention formulation within graph neural networks, applying attention at the neighbor-level representations.Implemented with highly-optimized attention GPU kernels, EScAIP achieves substantial gains in efficiency---at least 10x speed up in inference time, 5x less in memory usage---compared to existing NNIP models. EScAIP also achieves state-of-the-art performance on a wide range of datasets including catalysts (OC20 and OC22), molecules (SPICE), and materials (MPTrj).We emphasize that our approach should be thought of as a philosophy rather than a specific model, representing a proof-of-concept towards developing general-purpose NNIPs that achieve better expressivity through scaling, and continue to scale efficiently with increased computational resources and training data.

Despite existing 3D cloth simulators producing realistic results, they predominantly operate on discrete surface representations (e.g. points and meshes) with a fixed spatial resolution, which often leads to large memory consumption and resolution-dependent simulations. Moreover, back-propagating gradients through the existing solvers is difficult and they hence cannot be easily integrated into modern neural architectures. In response, this paper re-thinks physically plausible cloth simulation: We propose NeuralClothSim, i.e., a new quasistatic cloth simulator using thin shells, in which surface deformation is encoded in neural network weights in form of a neural field. Our memory-efficient solver operates on a new continuous coordinate-based surface representation called neural deformation fields (NDFs); it supervises NDF equilibria with the laws of the non-linear Kirchhoff-Love shell theory with a non-linear anisotropic material model. NDFs are adaptive: They 1) allocate their capacity to the deformation details and 2) allow surface state queries at arbitrary spatial resolutions without re-training. We show how to train NeuralClothSim while imposing hard boundary conditions and demonstrate multiple applications, such as material interpolation and simulation editing. The experimental results highlight the effectiveness of our continuous neural formulation.

Gaussian processes (GPs) are non-parametric probabilistic regression models that are popular due to their flexibility, data efficiency, and well-calibrated uncertainty estimates. However, standard GP models assume homoskedastic Gaussian noise, while many real-world applications are subject to non-Gaussian corruptions. Variants of GPs that are more robust to alternative noise models have been proposed, and entail significant trade-offs between accuracy and robustness, and between computational requirements and theoretical guarantees. In this work, we propose and study a GP model that achieves robustness against sparse outliers by inferring data-point-specific noise levels with a sequential selection procedure maximizing the log marginal likelihood that we refer to as relevance pursuit. We show, surprisingly, that the model can be parameterized such that the associated log marginal likelihood is strongly concave in the data-point-specific noise variances, a property rarely found in either robust regression objectives or GP marginal likelihoods. This in turn implies the weak submodularity of the corresponding subset selection problem, and thereby proves approximation guarantees for the proposed algorithm. We compare the model’s performance relative to other approaches on diverse regression and Bayesian optimization tasks, including the challenging but common setting of sparse corruptions of the labels within or close to the function range.

Many critical decisions, such as personalized medical diagnoses and product pricing, are made based on insights gained from designing, observing, and analyzing a series of experiments. This highlights the crucial role of experimental design, which goes beyond merely collecting information on system parameters as in traditional Bayesian experimental design (BED), but also plays a key part in facilitating downstream decision-making. Most recent BED methods use an amortized policy network to rapidly design experiments. However, the information gathered through these methods is suboptimal for down-the-line decision-making, as the experiments are not inherently designed with downstream objectives in mind. In this paper, we present an amortized decision-aware BED framework that prioritizes maximizing downstream decision utility. We introduce a novel architecture, the Transformer Neural Decision Process (TNDP), capable of instantly proposing the next experimental design, whilst inferring the downstream decision, thus effectively amortizing both tasks within a unified workflow. We demonstrate the performance of our method across several tasks, showing that it can deliver informative designs and facilitate accurate decision-making.

We consider Bayesian algorithm execution (BAX), a framework for efficiently selecting evaluation points of an expensive function to infer a property of interest encoded as the output of a base algorithm. Since the base algorithm typically requires more evaluations than are feasible, it cannot be directly applied. Instead, BAX methods sequentially select evaluation points using a probabilistic numerical approach. Current BAX methods use expected information gain to guide this selection. However, this approach is computationally intensive. Observing that, in many tasks, the property of interest corresponds to a target set of points defined by the function, we introduce PS-BAX, a simple, effective, and scalable BAX method based on posterior sampling. PS-BAX is applicable to a wide range of problems, including many optimization variants and level set estimation. Experiments across diverse tasks demonstrate that PS-BAX performs competitively with existing baselines while being significantly faster, simpler to implement, and easily parallelizable, setting a strong baseline for future research. Additionally, we establish conditions under which PS-BAX is asymptotically convergent, offering new insights into posterior sampling as an algorithm design paradigm.

Modern neural networks are often massively overparameterized leading to high compute costs during training and at inference. One effective method to improve both the compute and energy efficiency of neural networks while maintaining good performance is structured pruning, where full network structures (e.g. neurons or convolutional filters) that have limited impact on the model output are removed. In this work, we propose Bayesian Model Reduction for Structured pruning (BMRS), a fully end-to-end Bayesian method of structured pruning. BMRS is based on two recent methods: Bayesian structured pruning with multiplicative noise, and Bayesian model reduction (BMR), a method which allows efficient comparison of Bayesian models under a change in prior. We present two realizations of BMRS derived from different priors which yield different structured pruning characteristics: 1) BMRSN with the truncated log-normal prior, which offers reliable compression rates and accuracy without the need for tuning any thresholds and 2) BMRSU with the truncated log-uniform prior that can achieve more aggressive compression based on the boundaries of truncation. Overall, we find that BMRS offers a theoretically grounded approach to structured pruning of neural networks yielding both high compression rates and accuracy. Experiments on multiple datasets and neural networks of varying complexity showed that the two BMRS methods offer a competitive performance-efficiency trade-off compared to other pruning methods.

Leveraging human preferences for steering the behavior of Large Language Models (LLMs) has demonstrated notable success in recent years. Nonetheless, data selection and labeling are still a bottleneck for these systems, particularly at large scale. Hence, selecting the most informative points for acquiring human feedback may considerably reduce the cost of preference labeling and unleash the further development of LLMs. Bayesian Active Learning provides a principled framework for addressing this challenge and has demonstrated remarkable success in diverse settings. However, previous attempts to employ it for Preference Modeling did not meet such expectations. In this work, we identify that naive epistemic uncertainty estimation leads to the acquisition of redundant samples. We address this by proposing the Bayesian Active Learner for Preference Modeling (BAL-PM), a novel stochastic acquisition policy that not only targets points of high epistemic uncertainty according to the preference model but also seeks to maximize the entropy of the acquired prompt distribution in the feature space spanned by the employed LLM. Notably, our experiments demonstrate that BAL-PM requires 33\% to 68\% fewer preference labels in two popular human preference datasets and exceeds previous stochastic Bayesian acquisition policies.

PAC-Bayes learning is a comprehensive setting for (i) studying the generalisation ability of learning algorithms and (ii) deriving new learning algorithms by optimising a generalisation bound. However, optimising generalisation bounds might not always be viable for tractable or computational reasons, or both. For example, iteratively querying the empirical risk might prove computationally expensive.In response, we introduce a novel principled strategy for building an iterative learning algorithm via the optimisation of a sequence of surrogate training objectives, inherited from PAC-Bayes generalisation bounds. The key argument is to replace the empirical risk (seen as a function of hypotheses) in the generalisation bound by its projection onto a constructible low dimensional functional space: these projections can be queried much more efficiently than the initial risk. On top of providing that generic recipe for learning via surrogate PAC-Bayes bounds, we (i) contribute theoretical results establishing that iteratively optimising our surrogates implies the optimisation of the original generalisation bounds, (ii) instantiate this strategy to the framework of meta-learning, introducing a meta-objective offering a closed form expression for meta-gradient, (iii) illustrate our approach with numerical experiments inspired by an industrial biochemical problem.

Scientific modeling applications often require estimating a distribution of parameters consistent with a dataset of observations - an inference task also known as source distribution estimation. This problem can be ill-posed, however, since many different source distributions might produce the same distribution of data-consistent simulations. To make a principled choice among many equally valid sources, we propose an approach which targets the maximum entropy distribution, i.e., prioritizes retaining as much uncertainty as possible. Our method is purely sample-based - leveraging the Sliced-Wasserstein distance to measure the discrepancy between the dataset and simulations - and thus suitable for simulators with intractable likelihoods. We benchmark our method on several tasks, and show that it can recover source distributions with substantially higher entropy than recent source estimation methods, without sacrificing the fidelity of the simulations. Finally, to demonstrate the utility of our approach, we infer source distributions for parameters of the Hodgkin-Huxley model from experimental datasets with hundreds of single-neuron measurements. In summary, we propose a principled method for inferring source distributions of scientific simulator parameters while retaining as much uncertainty as possible.

We introduce Neural Conditional Probability (NCP), an operator-theoretic approach to learning conditional distributions with a focus on statistical inference tasks. NCP can be used to build conditional confidence regions and extract key statistics such as conditional quantiles, mean, and covariance. It offers streamlined learning via a single unconditional training phase, allowing efficient inference without the need for retraining even when conditioning changes. By leveraging the approximation capabilities of neural networks, NCP efficiently handles a wide variety of complex probability distributions. We provide theoretical guarantees that ensure both optimization consistency and statistical accuracy. In experiments, we show that NCP with a 2-hidden-layer network matches or outperforms leading methods. This demonstrates that a a minimalistic architecture with a theoretically grounded loss can achieve competitive results, even in the face of more complex architectures.

Machine learning (ML) has achieved remarkable success in prediction tasks. In many real-world scenarios, rather than solely predicting an outcome using an ML model, the crucial concern is how to make decisions to prevent the occurrence of undesired outcomes, known as the avoiding undesired future (AUF) problem. To this end, a new framework called rehearsal learning has been proposed recently, which works effectively in stationary environments by leveraging the influence relations among variables. In real tasks, however, the environments are usually non-stationary, where the influence relations may be dynamic, leading to the failure of AUF by the existing method. In this paper, we introduce a novel sequential methodology that effectively updates the estimates of dynamic influence relations, which are crucial for rehearsal learning to prevent undesired outcomes in non-stationary environments. Meanwhile, we take the cost of decision actions into account and provide the formulation of AUF problem with minimal action cost under non-stationarity. We prove that in linear Gaussian cases, the problem can be transformed into the well-studied convex quadratically constrained quadratic program (QCQP). In this way, we establish the first polynomial-time rehearsal-based approach for addressing the AUF problem. Theoretical and experimental results validate the effectiveness and efficiency of our method under certain circumstances.

Hierarchical clustering has usually been addressed by discrete optimization using heuristics or continuous optimization of relaxed scores for hierarchies. In this work, we propose to optimize expected scores under a probabilistic model over hierarchies. (1) We show theoretically that the global optimal values of the expected Dasgupta cost and Tree-Sampling divergence (TSD), two unsupervised metrics for hierarchical clustering, are equal to the optimal values of their discrete counterparts contrary to some relaxed scores. (2) We propose Expected Probabilistic Hierarchies (EPH), a probabilistic model to learn hierarchies in data by optimizing expected scores. EPH uses differentiable hierarchy sampling enabling end-to-end gradient descent based optimization, and an unbiased subgraph sampling approach to scale to large datasets. (3) We evaluate EPH on synthetic and real-world datasets including vector and graph datasets. EPH outperforms all other approaches quantitatively and provides meaningful hierarchies in qualitative evaluations.

Bayes' rule naturally allows for inference refinement in a streaming fashion, without the need to recompute posteriors from scratch whenever new data arrives. In principle, Bayesian streaming is straightforward: we update our prior with the available data and use the resulting posterior as a prior when processing the next data chunk. In practice, however, this recipe entails i) approximating an intractable posterior at each time step; and ii) encapsulating results appropriately to allow for posterior propagation. For continuous state spaces, variational inference (VI) is particularly convenient due to its scalability and the tractability of variational posteriors, For discrete state spaces, however, state-of-the-art VI results in analytically intractable approximations that are ill-suited for streaming settings. To enable streaming Bayesian inference over discrete parameter spaces, we propose streaming Bayes GFlowNets (abbreviated as SB-GFlowNets) by leveraging the recently proposed GFlowNets --- a powerful class of amortized samplers for discrete compositional objects. Notably, SB-GFlowNet approximates the initial posterior using a standard GFlowNet and subsequently updates it using a tailored procedure that requires only the newly observed data. Our case studies in linear preference learning and phylogenetic inference showcase the effectiveness of SB-GFlowNets in sampling from an unnormalized posterior in a streaming setting. As expected, we also observe that SB-GFlowNets is significantly faster than repeatedly training a GFlowNet from scratch to sample from the full posterior.

The aim of this work is to learn models of population dynamics of physical systems that feature stochastic and mean-field effects and that depend on physics parameters. The learned models can act as surrogates of classical numerical models to efficiently predict the system behavior over the physics parameters. Building on the Benamou-Brenier formula from optimal transport and action matching, we use a variational problem to infer parameter- and time-dependent gradient fields that represent approximations of the population dynamics. The inferred gradient fields can then be used to rapidly generate sample trajectories that mimic the dynamics of the physical system on a population level over varying physics parameters. We show that combining Monte Carlo sampling with higher-order quadrature rules is critical for accurately estimating the training objective from sample data and for stabilizing the training process. We demonstrate on Vlasov-Poisson instabilities as well as on high-dimensional particle and chaotic systems that our approach accurately predicts population dynamics over a wide range of parameters and outperforms state-of-the-art diffusion-based and flow-based modeling that simply condition on time and physics parameters.

We consider the problem of active learning for global sensitivity analysis of expensive black-box functions. Our aim is to efficiently learn the importance of different input variables, e.g., in vehicle safety experimentation, we study the impact of the thickness of various components on safety objectives. Since function evaluations are expensive, we use active learning to prioritize experimental resources where they yield the most value. We propose novel active learning acquisition functions that directly target key quantities of derivative-based global sensitivity measures (DGSMs) under Gaussian process surrogate models.We showcase the first application of active learning directly to DGSMs, and develop tractable uncertainty reduction and information gain acquisition functions for these measures. Through comprehensive evaluation on synthetic and real-world problems, our study demonstrates how these active learning acquisition strategies substantially enhance the sample efficiency of DGSM estimation, particularly with limited evaluation budgets. Our work paves the way for more efficient and accurate sensitivity analysis in various scientific and engineering applications.

Discrete distributions, particularly in high-dimensional deep models, are often highly multimodal due to inherent discontinuities. While gradient-based discrete sampling has proven effective, it is susceptible to becoming trapped in local modes due to the gradient information. To tackle this challenge, we propose an automatic cyclical scheduling, designed for efficient and accurate sampling in multimodal discrete distributions. Our method contains three key components: (1) a cyclical step size schedule where large steps discover new modes and small steps exploit each mode; (2) a cyclical balancing schedule, ensuring "balanced" proposals for given step sizes and high efficiency of the Markov chain; and (3) an automatic tuning scheme for adjusting the hyperparameters in the cyclical schedules, allowing adaptability across diverse datasets with minimal tuning. We prove the non-asymptotic convergence and inference guarantee for our method in general discrete distributions. Extensive experiments demonstrate the superiority of our method in sampling complex multimodal discrete distributions.

Continuous normalizing flows (CNFs) learn the probability path between a reference distribution and a target distribution by modeling the vector field generating said path using neural networks. Recently, Lipman et al. (2022) introduced a simple and inexpensive method for training CNFs in generative modeling, termed flow matching (FM). In this paper, we repurpose this method for probabilistic inference by incorporating Markovian sampling methods in evaluating the FM objective, and using the learned CNF to improve Monte Carlo sampling. Specifically, we propose an adaptive Markov chain Monte Carlo (MCMC) algorithm, which combines a local Markov transition kernel with a non-local, flow-informed transition kernel, defined using a CNF. This CNF is adapted on-the-fly using samples from the Markov chain, which are used to specify the probability path for the FM objective. Our method also includes an adaptive tempering mechanism that allows the discovery of multiple modes in the target distribution. Under mild assumptions, we establish convergence of our method to a local optimum of the FM objective. We then benchmark our approach on several synthetic and real-world examples, achieving similar performance to other state-of-the-art methods but often at a significantly lower computational cost.

In variational inference (VI), an approximation of the posterior distribution is selected from a family of distributions through numerical optimization. With the most common variational objective function, known as the evidence lower bound (ELBO), only convergence to a local optimum can be guaranteed. In this work, we instead establish the global convergence of a particular VI method. This VI method, which may be considered an instance of neural posterior estimation (NPE), minimizes an expectation of the inclusive (forward) KL divergence to fit a variational distribution that is parameterized by a neural network. Our convergence result relies on the neural tangent kernel (NTK) to characterize the gradient dynamics that arise from considering the variational objective in function space. In the asymptotic regime of a fixed, positive-definite neural tangent kernel, we establish conditions under which the variational objective admits a unique solution in a reproducing kernel Hilbert space (RKHS). Then, we show that the gradient descent dynamics in function space converge to this unique function. In ablation studies and practical problems, we demonstrate that our results explain the behavior of NPE in non-asymptotic finite-neuron settings, and show that NPE outperforms ELBO-based optimization, which often converges to shallow local optima.

Recent works in Variational Inference have examined alternative criteria to the commonly used exclusive Kullback-Leibler divergence. Encouraging empirical results have been obtained with the family of alpha-divergences, but few works have focused on the asymptotic properties of the proposed algorithms, especially as the number of iterations goes to infinity. In this paper, we study a procedure that ensures a monotonic decrease in the alpha-divergence. We provide sufficient conditions to guarantee its convergence to a local minimizer of the alpha-divergence at a geometric rate when the variational family belongs to the class of exponential models. The sample-based version of this ideal procedure involves biased gradient estimators, thus hindering any theoretical study. We propose an alternative unbiased algorithm, we prove its almost sure convergence to a local minimizer of the alpha-divergence, and a law of the iterated logarithm. Our results are exemplified with toy and real-data experiments.

Semi-implicit variational inference (SIVI) enriches the expressiveness of variationalfamilies by utilizing a kernel and a mixing distribution to hierarchically define thevariational distribution. Existing SIVI methods parameterize the mixing distributionusing implicit distributions, leading to intractable variational densities. As a result,directly maximizing the evidence lower bound (ELBO) is not possible, so theyresort to one of the following: optimizing bounds on the ELBO, employing costlyinner-loop Markov chain Monte Carlo runs, or solving minimax objectives. In thispaper, we propose a novel method for SIVI called Particle Variational Inference(PVI) which employs empirical measures to approximate the optimal mixingdistributions characterized as the minimizer of a free energy functional. PVI arisesnaturally as a particle approximation of a Euclidean–Wasserstein gradient flow and,unlike prior works, it directly optimizes the ELBO whilst making no parametricassumption about the mixing distribution. Our empirical results demonstrate thatPVI performs favourably compared to other SIVI methods across various tasks.Moreover, we provide a theoretical analysis of the behaviour of the gradient flowof a related free energy functional: establishing the existence and uniqueness ofsolutions as well as propagation of chaos results.

Robotics tasks are highly compositional by nature. For example, to perform a high-level task like cleaning the table a robot must employ low-level capabilities of moving the effectors to the objects on the table, pick them up and then move them off the table one-by-one, while re-evaluating the consequently dynamic scenario in the process. Given that large vision language models (VLMs) have shown progress on many tasks that require high level, human like reasoning, we ask the question: if the models are taught the requisite low-level capabilities, can they compose them in novel ways to achieve interesting high-level tasks like cleaning the table without having to be explicitly taught so?To this end, we present ClevrSkills - a benchmark suite for compositional understanding in robotics. ClevrSkills is an environment suite developed on top of the ManiSkill2 simulator and an accompanying dataset. The dataset contains trajectories generated on a range of robotics tasks with language and visual annotations as well as multi-modal prompts as task specification. The suite includes a curriculum of tasks with three levels of compositional understanding, starting with simple tasks requiring basic motor skills. We benchmark multiple different VLM baselines on ClevrSkills and show that even after being pre-trained on large numbers of tasks, these models fail on compositional reasoning in robotics tasks.

We present a method for controlling a simulated humanoid to grasp an object and move it to follow an object's trajectory. Due to the challenges in controlling a humanoid with dexterous hands, prior methods often use a disembodied hand and only consider vertical lifts or short trajectories. This limited scope hampers their applicability for object manipulation required for animation and simulation. To close this gap, we learn a controller that can pick up a large number (>1200) of objects and carry them to follow randomly generated trajectories. Our key insight is to leverage a humanoid motion representation that provides human-like motor skills and significantly speeds up training. Using only simplistic reward, state, and object representations, our method shows favorable scalability on diverse objects and trajectories. For training, we do not need a dataset of paired full-body motion and object trajectories. At test time, we only require the object mesh and desired trajectories for grasping and transporting. To demonstrate the capabilities of our method, we show state-of-the-art success rates in following object trajectories and generalizing to unseen objects. Code and models will be released.

Building a general-purpose agent is a long-standing vision in the field of artificial intelligence. Existing agents have made remarkable progress in many domains, yet they still struggle to complete long-horizon tasks in an open world. We attribute this to the lack of necessary world knowledge and multimodal experience that can guide agents through a variety of long-horizon tasks. In this paper, we propose a Hybrid Multimodal Memory module to address the above challenges. It 1) transforms knowledge into Hierarchical Directed Knowledge Graph that allows agents to explicitly represent and learn world knowledge, and 2) summarises historical information into Abstracted Multimodal Experience Pool that provide agents with rich references for in-context learning. On top of the Hybrid Multimodal Memory module, a multimodal agent, Optimus-1, is constructed with dedicated Knowledge-guided Planner and Experience-Driven Reflector, contributing to a better planning and reflection in the face of long-horizon tasks in Minecraft. Extensive experimental results show that Optimus-1 significantly outperforms all existing agents on challenging long-horizon task benchmarks, and exhibits near human-level performance on many tasks. In addition, we introduce various Multimodal Large Language Models (MLLMs) as the backbone of Optimus-1. Experimental results show that Optimus-1 exhibits strong generalization with the help of the Hybrid Multimodal Memory module, outperforming the GPT-4V baseline on many tasks.

Manipulating garments and fabrics has long been a critical endeavor in the development of home-assistant robots. However, due to complex dynamics and topological structures, garment manipulations pose significant challenges. Recent successes in reinforcement learning and vision-based methods offer promising avenues for learning garment manipulation. Nevertheless, these approaches are severely constrained by current benchmarks, which exhibit offer limited diversity of tasks and unrealistic simulation behavior. Therefore, we present GarmentLab, a content-rich benchmark and realistic simulation designed for deformable object and garment manipulation. Our benchmark encompasses a diverse range of garment types, robotic systems and manipulators. The abundant tasks in the benchmark further explores of the interactions between garments, deformable objects, rigid bodies, fluids, and human body. Moreover, by incorporating multiple simulation methods such as FEM and PBD, along with our proposed sim-to-real algorithms and real-world benchmark, we aim to significantly narrow the sim-to-real gap. We evaluate state-of-the-art vision methods, reinforcement learning, and imitation learning approaches on these tasks, highlighting the challenges faced by current algorithms, notably their limited generalization capabilities. Our proposed open-source environments and comprehensive analysis show promising boost to future research in garment manipulation by unlocking the full potential of these methods. We guarantee that we will open-source our code as soon as possible. You can watch the videos in supplementary files to learn more about the details of our work.

Imitation learning has proven to be a powerful tool for training complex visuo-motor policies. However, current methods often require hundreds to thousands of expert demonstrations to handle high-dimensional visual observations. A key reason for this poor data efficiency is that visual representations are predominantly either pretrained on out-of-domain data or trained directly through a behavior cloning objective. In this work, we present DynaMo, a new in-domain, self-supervised method for learning visual representations. Given a set of expert demonstrations, we jointly learn a latent inverse dynamics model and a forward dynamics model over a sequence of image embeddings, predicting the next frame in latent space, without augmentations, contrastive sampling, or access to ground truth actions. Importantly, DynaMo does not require any out-of-domain data such as Internet datasets or cross-embodied datasets. On a suite of six simulated and real environments, we show that representations learned with DynaMo significantly improve downstream imitation learning performance over prior self-supervised learning objectives, and pretrained representations. Gains from using DynaMo hold across policy classes such as Behavior Transformer, Diffusion Policy, MLP, and nearest neighbors. Finally, we ablate over key components of DynaMo and measure its impact on downstream policy performance. Robot videos are best viewed at https://dynamo-ssl.github.io.

This paper introduces a novel approach that leverages Large Language Models (LLMs) and Generative Agents to enhance time series forecasting by reasoning across both text and time series data. With language as a medium, our method adaptively integrates social events into forecasting models, aligning news content with time series fluctuations to provide richer insights. Specifically, we utilize LLM-based agents to iteratively filter out irrelevant news and employ human-like reasoning to evaluate predictions. This enables the model to analyze complex events, such as unexpected incidents and shifts in social behavior, and continuously refine the selection logic of news and the robustness of the agent's output. By integrating selected news events with time series data, we fine-tune a pre-trained LLM to predict sequences of digits in time series. The results demonstrate significant improvements in forecasting accuracy, suggesting a potential paradigm shift in time series forecasting through the effective utilization of unstructured news data.

Dynamical systems theory (DST) is fundamental for many areas of science and engineering. It can provide deep insights into the behavior of systems evolving in time, as typically described by differential or recursive equations. A common approach to facilitate mathematical tractability and interpretability of DS models involves decomposing nonlinear DS into multiple linear DS combined by switching manifolds, i.e. piecewise linear (PWL) systems. PWL models are popular in engineering and a frequent choice in mathematics for analyzing the topological properties of DS. However, hand-crafting such models is tedious and only possible for very low-dimensional scenarios, while inferring them from data usually gives rise to unnecessarily complex representations with very many linear subregions. Here we introduce Almost-Linear Recurrent Neural Networks (AL-RNNs) which automatically and robustly produce most parsimonious PWL representations of DS from time series data, using as few PWL nonlinearities as possible. AL-RNNs can be efficiently trained with any SOTA algorithm for dynamical systems reconstruction (DSR), and naturally give rise to a symbolic encoding of the underlying DS that provably preserves important topological properties. We show that for the Lorenz and Rössler systems, AL-RNNs derive, in a purely data-driven way, the known topologically minimal PWL representations of the corresponding chaotic attractors. We further illustrate on two challenging empirical datasets that interpretable symbolic encodings of the dynamics can be achieved, tremendously facilitating mathematical and computational analysis of the underlying systems.

While time series diffusion models have received considerable focus from many recent works, the performance of existing models remains highly unstable. Factors limiting time series diffusion models include insufficient time series datasets and the absence of guidance. To address these limitations, we propose a Retrieval-Augmented Time series Diffusion model (RATD). The framework of RATD consists of two parts: an embedding-based retrieval process and a reference-guided diffusion model. In the first part, RATD retrieves the time series that are most relevant to historical time series from the database as references. The references are utilized to guide the denoising process in the second part. Our approach allows leveraging meaningful samples within the database to aid in sampling, thus maximizing the utilization of datasets. Meanwhile, this reference-guided mechanism also compensates for the deficiencies of existing time series diffusion models in terms of guidance. Experiments and visualizations on multiple datasets demonstrate the effectiveness of our approach, particularly in complicated prediction tasks. Our code is available at https://github.com/stanliu96/RATD

Accurately modeling the correlation structure of errors is critical for reliable uncertainty quantification in probabilistic time series forecasting. While recent deep learning models for multivariate time series have developed efficient parameterizations for time-varying contemporaneous covariance, but they often assume temporal independence of errors for simplicity. However, real-world data often exhibit significant error autocorrelation and cross-lag correlation due to factors such as missing covariates. In this paper, we introduce a plug-and-play method that learns the covariance structure of errors over multiple steps for autoregressive models with Gaussian-distributed errors. To ensure scalable inference and computational efficiency, we model the contemporaneous covariance using a low-rank-plus-diagonal parameterization and capture cross-covariance through a group of independent latent temporal processes. The learned covariance matrix is then used to calibrate predictions based on observed residuals. We evaluate our method on probabilistic models built on RNNs and Transformer architectures, and the results confirm the effectiveness of our approach in improving predictive accuracy and uncertainty quantification without significantly increasing the parameter size.

Unlike natural language processing and computer vision, the development of Foundation Models (FMs) for time series forecasting is blocked due to data scarcity. While recent efforts are focused on building such FMs by unlocking the potential of language models (LMs) for time series analysis, dedicated parameters for various downstream forecasting tasks need training, which hinders the common knowledge sharing across domains.Moreover, data owners may hesitate to share the access to local data due to privacy concerns and copyright protection, which makes it impossible to simply construct a FM on cross-domain training instances.To address these issues, we propose Time-FFM, a Federated Foundation Model for Time series forecasting by leveraging pretrained LMs.Specifically, we begin by transforming time series into the modality of text tokens.To bootstrap LMs for time series reasoning, we propose a prompt adaption module to determine domain-customized prompts dynamically instead of artificially.Given the data heterogeneity across domains, we design a personalized federated training strategy by learning global encoders and local prediction heads. Our comprehensive experiments indicate that Time-FFM outperforms state-of-the-arts and promises effective few-shot and zero-shot forecaster.The code is available at https://github.com/CityMind-Lab/NeurIPS24-Time-FFM/tree/main.

Time series forecasting has played a pivotal role across various industries, including finance, transportation, energy, healthcare, and climate. Due to the abundant seasonal information they contain, timestamps possess the potential to offer robust global guidance for forecasting techniques. However, existing works primarily focus on local observations, with timestamps being treated merely as an optional supplement that remains underutilized. When data gathered from the real world is polluted, the absence of global information will damage the robust prediction capability of these algorithms. To address these problems, we propose a novel framework named GLAFF. Within this framework, the timestamps are modeled individually to capture the global dependencies. Working as a plugin, GLAFF adaptively adjusts the combined weights for global and local information, enabling seamless collaboration with any time series forecasting backbone. Extensive experiments conducted on nine real-world datasets demonstrate that GLAFF significantly enhances the average performance of widely used mainstream forecasting models by 12.5\%, surpassing the previous state-of-the-art method by 5.5\%.

Time series analysis finds wide applications in fields such as weather forecasting, anomaly detection, and behavior recognition. Previous methods attempted to model temporal variations directly using 1D time series. However, this has been quite challenging due to the discrete nature of data points in time series and the complexity of periodic variation. In terms of periodicity, taking weather and traffic data as an example, there are multi-periodic variations such as yearly, monthly, weekly, and daily, etc. In order to break through the limitations of the previous methods, we decouple the implied complex periodic variations into inclusion and overlap relationships among different level periodic components based on the observation of the multi-periodicity therein and its inclusion relationships. This explicitly represents the naturally occurring pyramid-like properties in time series, where the top level is the original time series and lower levels consist of periodic components with gradually shorter periods, which we call the periodic pyramid. To further extract complex temporal variations, we introduce self-attention mechanism into the periodic pyramid, capturing complex periodic relationships by computing attention between periodic components based on their inclusion, overlap, and adjacency relationships. Our proposed Peri-midFormer demonstrates outstanding performance in five mainstream time series analysis tasks, including short- and long-term forecasting, imputation, classification, and anomaly detection.

On User-Generated Content (UGC) platforms, recommendation algorithms significantly impact creators' motivation to produce content as they compete for algorithmically allocated user traffic. This phenomenon subtly shapes the volume and diversity of the content pool, which is crucial for the platform's sustainability. In this work, we demonstrate, both theoretically and empirically, that a purely relevance-driven policy with low exploration strength boosts short-term user satisfaction but undermines the long-term richness of the content pool. In contrast, a more aggressive exploration policy may slightly compromise user satisfaction but promote higher content creation volume. Our findings reveal a fundamental trade-off between immediate user satisfaction and overall content production on UGC platforms. Building on this finding, we propose an efficient optimization method to identify the optimal exploration strength, balancing user and creator engagement. Our model can serve as a pre-deployment audit tool for recommendation algorithms on UGC platforms, helping to align their immediate objectives with sustainable, long-term goals.

We consider the problem of recovering the ground truth ordering (ranking, top-$k$, or others) over a large number of alternatives. The wisdom of crowd is a heuristic approach based on Condorcet's Jury theorem to address this problem through collective opinions.This approach fails to recover the ground truth when the majority of the crowd is misinformed. The \emph{surprisingly popular} (SP) algorithm~\citep{prelec2017solution} is an alternative approach that is able to recover the ground truth even when experts are in minority. The SP algorithm requires the voters to predict other voters' report in the form of a full probability distribution over all rankings of alternatives. However, when the number of alternatives, $m$, is large, eliciting the prediction report or even the vote over $m$ alternatives might be too costly. In this paper, we design a scalable alternative of the SP algorithm which only requires eliciting partial preferences from the voters, and propose new variants of the SP algorithm. In particular, we propose two versions---\emph{Aggregated-SP} and \emph{Partial-SP}---that ask voters to report vote and prediction on a subset of size $k$ ($\ll m$) in terms of top alternative, partial rank, or an approval set. Through a large-scale crowdsourcing experiment on MTurk, we show that both of our approaches outperform conventional preference aggregation algorithms for the recovery of ground truth rankings, when measured in terms of Kendall-Tau distance and Spearman's $\rho$. We further analyze the collected data and demonstrate that voters' behavior in the experiment, including the minority of the experts, and the SP phenomenon, can be correctly simulated by a concentric mixtures of Mallows model. Finally, we provide theoretical bounds on the sample complexity of SP algorithms with partial rankings to demonstrate the theoretical guarantees of the proposed methods.

Compared to classical machine learning (ML) models, generative models offer a new usage paradigm where (i) a single model can be used for many different tasks out-of-the-box; (ii) users interact with this model over a series of natural language prompts; and (iii) the model is ideally evaluated on binary user satisfaction with respect to model outputs. Given these characteristics, we explore the problem of how developers of new generative AI software can release and price their technology. We first develop a comparison of two different models for a specific task with respect to user cost-effectiveness. We then model the pricing problem of generative AI software as a game between two different companies who sequentially release their models before users choose their preferred model for each task. Here, the price optimization problem becomes piecewise continuous where the companies must choose a subset of the tasks on which to be cost-effective and forgo revenue for the remaining tasks. In particular, we reveal the value of market information by showing that a company who deploys later after knowing their competitor’s price can always secure cost-effectiveness on at least one task, whereas the company who is the first-to-market must price their model in a way that incentivizes higher prices from the latecomer in order to gain revenue. Most importantly, we find that if the different tasks are sufficiently similar, the first-to-market model may become cost-ineffective on all tasks regardless of how this technology is priced.

Autonomous driving has advanced significantly due to sensors, machine learning, and artificial intelligence improvements. However, prevailing methods struggle with intricate scenarios and causal relationships, hindering adaptability and interpretability in varied environments. To address the above problems, we introduce LeapAD, a novel paradigm for autonomous driving inspired by the human cognitive process. Specifically, LeapAD emulates human attention by selecting critical objects relevant to driving decisions, simplifying environmental interpretation, and mitigating decision-making complexities. Additionally, LeapAD incorporates an innovative dual-process decision-making module, which consists of an Analytic Process (System-II) for thorough analysis and reasoning, along with a Heuristic Process (System-I) for swift and empirical processing. The Analytic Process leverages its logical reasoning to accumulate linguistic driving experience, which is then transferred to the Heuristic Process by supervised fine-tuning. Through reflection mechanisms and a growing memory bank, LeapAD continuously improves itself from past mistakes in a closed-loop environment. Closed-loop testing in CARLA shows that LeapAD outperforms all methods relying solely on camera input, requiring 1-2 orders of magnitude less labeled data. Experiments also demonstrate that as the memory bank expands, the Heuristic Process with only 1.8B parameters can inherit the knowledge from a GPT-4 powered Analytic Process and achieve continuous performance improvement. Project page: https://pjlab-adg.github.io/LeapAD

Spatiotemporal learning has become a pivotal technique to enable urban intelligence. Traditional spatiotemporal models mostly focus on a specific task by assuming a same distribution between training and testing sets. However, given that urban systems are usually dynamic, multi-sourced with imbalanced data distributions, current specific task-specific models fail to generalize to new urban conditions and adapt to new domains without explicitly modeling interdependencies across various dimensions and types of urban data. To this end, we argue that there is an essential to propose a Continuous Multi-task Spatio-Temporal learning framework (CMuST) to empower collective urban intelligence, which reforms the urban spatiotemporal learning from single-domain to cooperatively multi-dimensional and multi-task learning. Specifically, CMuST proposes a new multi-dimensional spatiotemporal interaction network (MSTI) to allow cross-interactions between context and main observations as well as self-interactions within spatial and temporal aspects to be exposed, which is also the core for capturing task-level commonality and personalization. To ensure continuous task learning, a novel Rolling Adaptation training scheme (RoAda) is devised, which not only preserves task uniqueness by constructing data summarization-driven task prompts, but also harnesses correlated patterns among tasks by iterative model behavior modeling. We further establish a benchmark of three cities for multi-task spatiotemporal learning, and empirically demonstrate the superiority of CMuST via extensive evaluations on these datasets. The impressive improvements on both few-shot streaming data and new domain tasks against existing SOAT methods are achieved. Code is available at https://github.com/DILab-USTCSZ/CMuST.

Long-term time series forecasting (LTSF) represents a critical frontier in time series analysis, characterized by extensive input sequences, as opposed to the shorter spans typical of traditional approaches. While longer sequences inherently offer richer information for enhanced predictive precision, prevailing studies often respond by escalating model complexity. These intricate models can inflate into millions of parameters, resulting in prohibitive parameter scales. Our study demonstrates, through both theoretical and empirical evidence, that decomposition is key to containing excessive model inflation while achieving uniformly superior and robust results across various datasets. Remarkably, by tailoring decomposition to the intrinsic dynamics of time series data, our proposed model outperforms existing benchmarks, using over 99\% fewer parameters than the majority of competing methods. Through this work, we aim to unleash the power of a restricted set of parameters by capitalizing on domain characteristics—a timely reminder that in the realm of LTSF, bigger is not invariably better. The code is available at \url{https://anonymous.4open.science/r/SSCNN-321D/}.

Despite the superior capabilities of Multimodal Large Language Models (MLLMs) across diverse tasks, they still face significant trustworthiness challenges. Yet, current literature on the assessment of trustworthy MLLMs remains limited, lacking a holistic evaluation to offer thorough insights into future improvements. In this work, we establish MultiTrust, the first comprehensive and unified benchmark on the trustworthiness of MLLMs across five primary aspects: truthfulness, safety, robustness, fairness, and privacy. Our benchmark employs a rigorous evaluation strategy that addresses both multimodal risks and cross-modal impacts, encompassing 32 diverse tasks with self-curated datasets. Extensive experiments with 21 modern MLLMs reveal some previously unexplored trustworthiness issues and risks, highlighting the complexities introduced by the multimodality and underscoring the necessity for advanced methodologies to enhance their reliability. For instance, typical proprietary models still struggle with the perception of visually confusing images and are vulnerable to multimodal jailbreaking and adversarial attacks; MLLMs are more inclined to disclose privacy in text and reveal ideological and cultural biases even when paired with irrelevant images in inference, indicating that the multimodality amplifies the internal risks from base LLMs. Additionally, we release a scalable toolbox for standardized trustworthiness research, aiming to facilitate future advancements in this important field. Code and resources are publicly available at: https://multi-trust.github.io/.

Large Language Models (LLMs) are recognized for their potential to be an important building block toward achieving artificial general intelligence due to their unprecedented capability for solving diverse tasks. Despite this, LLMs often underperform in domain-specific tasks without training on relevant domain data, a phenomenon attributed to distribution shifts. This makes adapting pre-trained LLMs with domain-specific data crucial. However, this adaptation raises significant privacy concerns, especially when the data involved come from sensitive domains. In this work, we extensively investigate the privacy vulnerabilities of adapted (fine-tuned) LLMs as well as benchmark privacy leakage across a wide range of data modalities, state-of-the-art privacy attack methods, adaptation techniques, and pre-trained model architectures. We systematically evaluate and pinpoint critical factors related to privacy leakage. With our organized codebase and insights, we aim to provide a standardized auditing tool for practitioners seeking to deploy customized LLM applications with faithful privacy assessments.

Jailbreak attacks cause large language models (LLMs) to generate harmful, unethical, or otherwise objectionable content. Evaluating these attacks presents a number of challenges, which the current collection of benchmarks and evaluation techniques do not adequately address. First, there is no clear standard of practice regarding jailbreaking evaluation. Second, existing works compute costs and success rates in incomparable ways. And third, numerous works are not reproducible, as they withhold adversarial prompts, involve closed-source code, or rely on evolving proprietary APIs. To address these challenges, we introduce JailbreakBench, an open-sourced benchmark with the following components: (1) an evolving repository of state-of-the-art adversarial prompts, which we refer to as jailbreak artifacts; (2) a jailbreaking dataset comprising 100 behaviors---both original and sourced from prior work---which align with OpenAI's usage policies; (3) a standardized evaluation framework at https://github.com/JailbreakBench/jailbreakbench that includes a clearly defined threat model, system prompts, chat templates, and scoring functions; and (4) a leaderboard at https://jailbreakbench.github.io/ that tracks the performance of attacks and defenses for various LLMs. We have carefully considered the potential ethical implications of releasing this benchmark, and believe that it will be a net positive for the community.

The Benjamini-Hochberg (BH) procedure is widely used to control the false detection rate (FDR) in multiple testing. Applications of this control abound in drug discovery, forensics, anomaly detection, and, in particular, machine learning, ranging from nonparametric outlier detection to out-of-distribution detection and one-class classification methods. Considering this control could be relied upon in critical safety/security contexts, we investigate its adversarial robustness. More precisely, we study under what conditions BH does and does not exhibit adversarial robustness, we present a class of simple and easily implementable adversarial test-perturbation algorithms, and we perform computational experiments. With our algorithms, we demonstrate that there are conditions under which BH's control can be significantly broken with relatively few (even just one) test score perturbation(s), and provide non-asymptotic guarantees on the expected adversarial-adjustment to FDR. Our technical analysis involves a combinatorial reframing of the BH procedure as a ``balls into bins'' process, and drawing a connection to generalized ballot problems to facilitate an information-theoretic approach for deriving non-asymptotic lower bounds.

Detecting out-of-distribution (OOD) samples is important for deploying machine learning models in safety-critical applications such as autonomous driving and robot-assisted surgery. Existing research has mainly focused on unimodal scenarios on image data. However, real-world applications are inherently multimodal, which makes it essential to leverage information from multiple modalities to enhance the efficacy of OOD detection. To establish a foundation for more realistic Multimodal OOD Detection, we introduce the first-of-its-kind benchmark, MultiOOD, characterized by diverse dataset sizes and varying modality combinations. We first evaluate existing unimodal OOD detection algorithms on MultiOOD, observing that the mere inclusion of additional modalities yields substantial improvements. This underscores the importance of utilizing multiple modalities for OOD detection. Based on the observation of Modality Prediction Discrepancy between in-distribution (ID) and OOD data, and its strong correlation with OOD performance, we propose the Agree-to-Disagree (A2D) algorithm to encourage such discrepancy during training. Moreover, we introduce a novel outlier synthesis method, NP-Mix, which explores broader feature spaces by leveraging the information from nearest neighbor classes and complements A2D to strengthen OOD detection performance. Extensive experiments on MultiOOD demonstrate that training with A2D and NP-Mix improves existing OOD detection algorithms by a large margin. To support accessibility and reproducibility, our source code and MultiOOD benchmark are available at https://github.com/donghao51/MultiOOD.

Large Language Models (LLMs) have achieved remarkable success across various industries and applications, owing to their exceptional generative capabilities. Nevertheless, honesty and helpfulness, which ensure safe and useful real-world deployments, have been considered as the longstanding cornerstones in practice. In this paper, we first established comprehensive principles for honesty LLM and further created the HoneSet with 930 queries across six categories, which is designed to evaluate LLMs’ ability to maintain honesty. Then, we improved the honesty and helpfulness of LLMs in both training-free and fine-tuning settings. Specifically, we propose a training-free method named Curiosity-Driven Prompting, which enables LLMs to express their internal confusion and uncertainty about the given query and then optimize their responses. Moreover, we also propose a two-stage fine-tuning approach, inspired by curriculum learning, to enhance the honesty and helpfulness of LLMs. The method first teaches LLMs to distinguish between honest and dishonest, and then LLMs are trained to learn to respond more helpfully. Experimental results demonstrated that both of the two proposed methods improve the helpfulness of LLMs while making them maintain honesty. Our research has paved the way for more reliable and trustworthy LLMs in real-world applications.

A prevailing belief in attack and defense community is that the higher flatness of adversarial examples enables their better cross-model transferability, leading to a growing interest in employing sharpness-aware minimization and its variants. However, the theoretical relationship between the transferability of adversarial examples and their flatness has not been well established, making the belief questionable. To bridge this gap, we embark on a theoretical investigation and, for the first time, derive a theoretical bound for the transferability of adversarial examples with few practical assumptions. Our analysis challenges this belief by demonstrating that the increased flatness of adversarial examples does not necessarily guarantee improved transferability. Moreover, building upon the theoretical analysis, we propose TPA, a Theoretically Provable Attack that optimizes a surrogate of the derived bound to craft adversarial examples. Extensive experiments across widely used benchmark datasets and various real-world applications show that TPA can craft more transferable adversarial examples compared to state-of-the-art baselines. We hope that these results can recalibrate preconceived impressions within the community and facilitate the development of stronger adversarial attack and defense mechanisms.

Improving out-of-distribution (OOD) generalization during in-distribution (ID) adaptation is a primary goal of robust fine-tuning of zero-shot models beyond naive fine-tuning. However, despite decent OOD generalization performance from recent robust fine-tuning methods, confidence calibration for reliable model output has not been fully addressed. This work proposes a robust fine-tuning method that improves both OOD accuracy and confidence calibration simultaneously in vision language models. Firstly, we show that both OOD classification and OOD calibration errors have a shared upper bound consisting of two terms of ID data: 1) ID calibration error and 2) the smallest singular value of the ID input covariance matrix. Based on this insight, we design a novel framework that conducts fine-tuning with a constrained multimodal contrastive loss enforcing a larger smallest singular value, which is further guided by the self-distillation of a moving-averaged model to achieve calibrated prediction as well. Starting from empirical evidence supporting our theoretical statements, we provide extensive experimental results on ImageNet distribution shift benchmarks that demonstrate the effectiveness of our theorem and its practical implementation.

While large language models (LLMs) such as Llama-2 or GPT-4 have shown impressive zero-shot performance, fine-tuning is still necessary to enhance their performance for customized datasets, domain-specific tasks, or other private needs. However, fine-tuning all parameters of LLMs requires significant hardware resources, which can be impractical for typical users. Therefore, parameter-efficient fine-tuning such as LoRA have emerged, allowing users to fine-tune LLMs without the need for considerable computing resources, with little performance degradation compared to fine-tuning all parameters. Unfortunately, recent studies indicate that fine-tuning can increase the risk to the safety of LLMs, even when data does not contain malicious content. To address this challenge, we propose $\textsf{Safe LoRA}$, a simple one-liner patch to the original LoRA implementation by introducing the projection of LoRA weights from selected layers to the safety-aligned subspace, effectively reducing the safety risks in LLM fine-tuning while maintaining utility. It is worth noting that $\textsf{Safe LoRA}$ is a training-free and data-free approach, as it only requires the knowledge of the weights from the base and aligned LLMs. Our extensive experiments demonstrate that when fine-tuning on purely malicious data, $\textsf{Safe LoRA}$ retains similar safety performance as the original aligned model. Moreover, when the fine-tuning dataset contains a mixture of both benign and malicious data, $\textsf{Safe LoRA}$ mitigates the negative effect made by malicious data while preserving performance on downstream tasks. Our codes are available at https://github.com/IBM/SafeLoRA.

Reinforcement learning (RL) is an actively growing field that is seeing increased usage in real-world, safety-critical applications -- making it paramount to ensure the robustness of RL algorithms against adversarial attacks. In this work we explore a particularly stealthy form of training-time attacks against RL -- backdoor poisoning. Here the adversary intercepts the training of an RL agent with the goal of reliably inducing a particular action when the agent observes a pre-determined trigger at inference time. We uncover theoretical limitations of prior work by proving their inability to generalize across domains and MDPs. Motivated by this, we formulate a novel poisoning attack framework which interlinks the adversary's objectives with those of finding an optimal policy -- guaranteeing attack success in the limit. Using insights from our theoretical analysis we develop "SleeperNets" as a universal backdoor attack which exploits a newly proposed threat model and leverages dynamic reward poisoning techniques. We evaluate our attack in 6 environments spanning multiple domains and demonstrate significant improvements in attack success over existing methods, while preserving benign episodic return.

Exploring the integration of if-then logic rules within neural network architectures presents an intriguing area. This integration seamlessly transforms the rule learning task into neural network training using backpropagation and stochastic gradient descent. From a well-trained sparse and shallow neural network, one can interpret each layer and neuron through the language of logic rules, and a global explanatory rule set can be directly extracted. However, ensuring interpretability may impose constraints on the flexibility, depth, and width of neural networks. In this paper, we propose HyperLogic: a novel framework leveraging hypernetworks to generate weights of the main network. HyperLogic can unveil multiple diverse rule sets, each capable of capturing heterogeneous patterns in data. This provides a simple yet effective method to increase model flexibility and preserve interpretability. We theoretically analyzed the benefits of the HyperLogic by examining the approximation error and generalization capabilities under two types of regularization terms: sparsity and diversity regularizations. Experiments on real data demonstrate that our method can learn more diverse, accurate, and concise rules.

Backdoor attacks pose a serious threat to federated systems, where malicious clients optimize on the triggered distribution to mislead the global model towards a predefined target. Existing backdoor defense methods typically require either homogeneous assumption, validation datasets, or client optimization conflicts. In our work, we observe that benign heterogeneous distributions and malicious triggered distributions exhibit distinct parameter importance degrees. We introduce the Fisher Discrepancy Cluster and Rescale (FDCR) method, which utilizes Fisher Information to calculate the degree of parameter importance for local distributions. This allows us to reweight client parameter updates and identify those with large discrepancies as backdoor attackers. Furthermore, we prioritize rescaling important parameters to expedite adaptation to the target distribution, encouraging significant elements to contribute more while diminishing the influence of trivial ones. This approach enables FDCR to handle backdoor attacks in heterogeneous federated learning environments. Empirical results on various heterogeneous federated scenarios under backdoor attacks demonstrate the effectiveness of our method.

The rapid proliferation of open-source language models significantly increases the risks of downstream backdoor attacks. These backdoors can introduce dangerous behaviours during model deployment and can evade detection by conventional cybersecurity monitoring systems. In this paper, we introduce a novel class of backdoors in transformer models, that, in contrast to prior art, are unelicitable in nature. Unelicitability prevents the defender from triggering the backdoor, making it impossible to properly evaluate ahead of deployment even if given full white-box access and using automated techniques, such as red-teaming or certain formal verification methods. We show that our novel construction is not only unelicitable thanks to using cryptographic techniques, but also has favourable robustness properties.We confirm these properties in empirical investigations, and provide evidence that our backdoors can withstand state-of-the-art mitigation strategies. Additionally, we expand on previous work by showing that our universal backdoors, while not completely undetectable in white-box settings, can be harder to detect than some existing designs. By demonstrating the feasibility of seamlessly integrating backdoors into transformer models, this paper fundamentally questions the efficacy of pre-deployment detection strategies. This offers new insights into the offence-defence balance in AI safety and security.

State-of-the-art deep learning models for tabular data have recently achieved acceptable performance to be deployed in industrial settings. However, the robustness of these models remains scarcely explored. Contrary to computer vision, there are no effective attacks to properly evaluate the adversarial robustness of deep tabular models due to intrinsic properties of tabular data, such as categorical features, immutability, and feature relationship constraints. To fill this gap, we first propose CAPGD, a gradient attack that overcomes the failures of existing gradient attacks with adaptive mechanisms. This new attack does not require parameter tuning and further degrades the accuracy, up to 81\% points compared to the previous gradient attacks. Second, we design CAA, an efficient evasion attack that combines our CAPGD attack and MOEVA, the best search-based attack. We demonstrate the effectiveness of our attacks on five architectures and four critical use cases. Our empirical study demonstrates that CAA outperforms all existing attacks in 17 over the 20 settings, and leads to a drop in the accuracy by up to 96.1\% points and 21.9\% points compared to CAPGD and MOEVA respectively while being up to five times faster than MOEVA. Given the effectiveness and efficiency of our new attacks, we argue that they should become the minimal test for any new defense or robust architectures in tabular machine learning.

Collaborative robots and machine learning-based virtual agents are increasingly entering the human workspace with the aim of increasing productivity and enhancing safety. Despite this, we show in a ubiquitous experimental domain, Overcooked-AI, that state-of-the-art techniques for human-machine teaming (HMT), which rely on imitation or reinforcement learning, are brittle and result in a machine agent that aims to decouple the machine and human’s actions to act independently rather than in a synergistic fashion. To remedy this deficiency, we develop HMT approaches that enable iterative, mixed-initiative team development allowing end-users to interactively reprogram interpretable AI teammates. Our 50-subject study provides several findings that we summarize into guidelines. While all approaches underperform a simple collaborative heuristic (a critical, negative result for learning-based methods), we find that white-box approaches supported by interactive modification can lead to significant team development, outperforming white-box approaches alone, and that black-box approaches are easier to train and result in better HMT performance highlighting a tradeoff between explainability and interactivity versus ease-of-training. Together, these findings present three important future research directions: 1) Improving the ability to generate collaborative agents with white-box models, 2) Better learning methods to facilitate collaboration rather than individualized coordination, and 3) Mixed-initiative interfaces that enable users, who may vary in ability, to improve collaboration.

Tree ensembles are one of the most widely used model classes. However, these models are susceptible to adversarial examples, i.e., slightly perturbed examples that elicit a misprediction. There has been significant research on designing approaches to construct such examples for tree ensembles. But this is a computationally challenging problem that often must be solved a large number of times (e.g., for all examples in a training set). This is compounded by the fact that current approaches attempt to find such examples from scratch. In contrast, we exploit the fact that multiple similar problems are being solved. Specifically, our approach exploits the insight that adversarial examples for tree ensembles tend to perturb a consistent but relatively small set of features. We show that we can quickly identify this set of features and use this knowledge to speedup constructing adversarial examples.

In many Deep Reinforcement Learning (RL) problems, decisions in a trained policy vary in significance for the expected safety and performance of the policy. Since RL policies are very complex, testing efforts should concentrate on states in which the agent's decisions have the highest impact on the expected outcome. In this paper, we propose a novel model-based method to rigorously compute a ranking of state importance across the entire state space. We then focus our testing efforts on the highest-ranked states. In this paper, we focus on testing for safety. However, the proposed methods can be easily adapted to test for performance. In each iteration, our testing framework computes optimistic and pessimistic safety estimates. These estimates provide lower and upper bounds on the expected outcomes of the policy execution across all modeled states in the state space. Our approach divides the state space into safe and unsafe regions upon convergence, providing clear insights into the policy's weaknesses. Two important properties characterize our approach. (1) Optimal Test-Case Selection: At any time in the testing process, our approach evaluates the policy in the states that are most critical for safety. (2) Guaranteed Safety: Our approach can provide formal verification guarantees over the entire state space by sampling only a fraction of the policy. Any safety properties assured by the pessimistic estimate are formally proven to hold for the policy. We provide a detailed evaluation of our framework on several examples, showing that our method discovers unsafe policy behavior with low testing effort.

We study the problems of differentially private federated online prediction from experts against both *stochastic adversaries* and *oblivious adversaries*. We aim to minimize the average regret on $m$ clients working in parallel over time horizon $T$ with explicit differential privacy (DP) guarantees. With stochastic adversaries, we propose a **Fed-DP-OPE-Stoch** algorithm that achieves $\sqrt{m}$-fold speed-up of the per-client regret compared to the single-player counterparts under both pure DP and approximate DP constraints, while maintaining logarithmic communication costs. With oblivious adversaries, we establish non-trivial lower bounds indicating that *collaboration among clients does not lead to regret speed-up with general oblivious adversaries*. We then consider a special case of the oblivious adversaries setting, where there exists a low-loss expert. We design a new algorithm **Fed-SVT** and show that it achieves an $m$-fold regret speed-up under both pure DP and approximate DP constraints over the single-player counterparts. Our lower bound indicates that Fed-SVT is nearly optimal up to logarithmic factors. Experiments demonstrate the effectiveness of our proposed algorithms. To the best of our knowledge, this is the first work examining the differentially private online prediction from experts in the federated setting.

Large Language Models (LLMs) are increasingly deployed in various applications. As their usage grows, concerns regarding their safety are rising, especially in maintaining harmless responses when faced with malicious instructions. Many defense strategies have been developed to enhance the safety of LLMs. However, our research finds that existing defense strategies lead LLMs to predominantly adopt a rejection-oriented stance, thereby diminishing the usability of their responses to benign instructions. To solve this problem, we introduce the MoGU framework, designed to enhance LLMs' safety while preserving their usability. Our MoGU framework transforms the base LLM into two variants: the usable LLM and the safe LLM, and further employs dynamic routing to balance their contribution. When encountering malicious instructions, the router will assign a higher weight to the safe LLM to ensure that responses are harmless. Conversely, for benign instructions, the router prioritizes the usable LLM, facilitating usable and helpful responses. On various open-sourced LLMs, we compare multiple defense strategies to verify the superiority of our MoGU framework. Besides, our analysis provides key insights into the effectiveness of MoGU and verifies that our designed routing mechanism can effectively balance the contribution of each variant by assigning weights. Our work released the safer Llama2, Vicuna, Falcon, Dolphin, and Baichuan2.

The security threat of backdoor attacks is a central concern for deep neural networks (DNNs). Recently, without poisoned data, unlearning models with clean data and then learning a pruning mask have contributed to backdoor defense. Additionally, vanilla fine-tuning with those clean data can help recover the lost clean accuracy. However, the behavior of clean unlearning is still under-explored, and vanilla fine-tuning unintentionally induces back the backdoor effect. In this work, we first investigate model unlearning from the perspective of weight changes and gradient norms, and find two interesting observations in the backdoored model: 1) the weight changes between poison and clean unlearning are positively correlated, making it possible for us to identify the backdoored-related neurons without using poisoned data; 2) the neurons of the backdoored model are more active (larger changes in gradient norm) than those in the clean model, suggesting the need to suppress the gradient norm during fine-tuning. Then, we propose an effective two-stage defense method. In the first stage, an efficient Neuron Weight Change (NWC)-based Backdoor Reinitialization is proposed based on observation 1). In the second stage, based on observation 2), we design an Activeness-Aware Fine-Tuning to replace the vanilla fine-tuning. Extensive experiments, involving eight backdoor attacks on three benchmark datasets, demonstrate the superior performance of our proposed method compared to recent state-of-the-art backdoor defense approaches.

Large Language Models (LLMs) can elicit unintended and even harmful content when misaligned with human values, posing severe risks to users and society. To mitigate these risks, current evaluation benchmarks predominantly employ expert-designed contextual scenarios to assess how well LLMs align with human values. However, the labor-intensive nature of these benchmarks limits their test scope, hindering their ability to generalize to the extensive variety of open-world use cases and identify rare but crucial long-tail risks. Additionally, these static tests fail to adapt to the rapid evolution of LLMs, making it hard to evaluate timely alignment issues. To address these challenges, we propose ALI-Agent, an evaluation framework that leverages the autonomous abilities of LLM-powered agents to conduct in-depth and adaptive alignment assessments. ALI-Agent operates through two principal stages: Emulation and Refinement. During the Emulation stage, ALI-Agent automates the generation of realistic test scenarios. In the Refinement stage, it iteratively refines the scenarios to probe long-tail risks. Specifically, ALI-Agent incorporates a memory module to guide test scenario generation, a tool-using module to reduce human labor in tasks such as evaluating feedback from target LLMs, and an action module to refine tests. Extensive experiments across three aspects of human values--stereotypes, morality, and legality--demonstrate that ALI-Agent, as a general evaluation framework, effectively identifies model misalignment. Systematic analysis also validates that the generated test scenarios represent meaningful use cases, as well as integrate enhanced measures to probe long-tail risks.

Ensuring that a DNN satisfies a desired property is critical when deploying DNNsin safety-critical applications. There are efficient methods that can verifywhether a DNN satisfies a property, as seen in the annual DNN verificationcompetition (VNN-COMP). However, the problem of provably editing a DNN tosatisfy a property remains challenging. We present PREPARED, the first efficienttechnique for provable editing of DNNs. Given a DNN $\mathcal{N}$with parameters $\theta$, input polytope $P$, and outputpolytope $Q$, PREPARED finds new parameters $\theta'$ such that $\forall\mathrm{x} \in P . \mathcal{N}(\mathrm{x}; \theta') \in Q$while minimizing the changes $\lVert{\theta' - \theta}\rVert$.Given a DNN and a property it violates from the VNN-COMP benchmarks,PREPARED is able to provably edit the DNN to satisfy this property within45 seconds.PREPARED is efficientbecause it relaxes the NP-hard provable editing problem to solving a linearprogram. The key contribution is the novel notion of Parametric Linear Relaxation,which enables PREPARED to construct tight output bounds of the DNN that are parameterizedby the new parameters $\theta'$. We demonstrate that PREPARED is more efficient andeffective compared to prior DNN editing approaches i) using the VNN-COMPbenchmarks, ii) by editing CIFAR10 and TinyImageNet image-recognition DNNs, andBERT sentiment-classification DNNs for local robustness, and iii) by training aDNN to model a geodynamics process and satisfy physics constraints.

Uncertainty quantification in Large Language Models (LLMs) is crucial for applications where safety and reliability are important. In particular, uncertainty can be used to improve the trustworthiness of LLMs by detecting factually incorrect model responses, commonly called hallucinations. Critically, one should seek to capture the model's semantic uncertainty, i.e., the uncertainty over the meanings of LLM outputs, rather than uncertainty over lexical or syntactic variations that do not affect answer correctness.To address this problem, we propose Kernel Language Entropy (KLE), a novel method for uncertainty estimation in white- and black-box LLMs. KLE defines positive semidefinite unit trace kernels to encode the semantic similarities of LLM outputs and quantifies uncertainty using the von Neumann entropy. It considers pairwise semantic dependencies between answers (or semantic clusters), providing more fine-grained uncertainty estimates than previous methods based on hard clustering of answers. We theoretically prove that KLE generalizes the previous state-of-the-art method called semantic entropy and empirically demonstrate that it improves uncertainty quantification performance across multiple natural language generation datasets and LLM architectures.

Recent work has shown it is possible to construct adversarial examples that cause aligned language models to emit harmful strings or perform harmful behavior.Existing attacks work either in the white-box setting (with full access to the model weights), or through transferability: the phenomenon that adversarial examples crafted on one model often remain effective on other models.We improve on prior work with a query-based attack that leverages API access to a remote language model to construct adversarial examples that cause the model to emit harmful strings with (much) higher probability than with transfer-only attacks.We validate our attack on GPT-3.5 and OpenAI's safety classifier; we can cause GPT-3.5 to emit harmful strings that current transfer attacks fail at, and we can evade the OpenAI and Llama Guard safety classifiers with nearly 100% probability.

Most popular benchmarks for comparing LLMs rely on a limited set of prompt templates, which may not fully capture the LLMs’ abilities and can affect the reproducibility of results on leaderboards. Many recent works empirically verify prompt sensitivity and advocate for changes in LLM evaluation. In this paper, we consider the problem of estimating the performance distribution across many prompt variants instead of finding a single prompt to evaluate with. We introduce PromptEval, a method for estimating performance across a large set of prompts borrowing strength across prompts and examples to produce accurate estimates under practical evaluation budgets. The resulting distribution can be used to obtain performance quantiles to construct various robust performance metrics (e.g., top 95% quantile or median). We prove that PromptEval consistently estimates the performance distribution and demonstrate its efficacy empirically on three prominent LLM benchmarks: MMLU, BIG-bench Hard, and LMentry; for example, PromptEval can accurately estimate performance quantiles across 100 prompt templates on MMLU with a budget equivalent to two single-prompt evaluations. Moreover, we show how PromptEval can be useful in LLM-as-a-judge and best prompt identification applications.

Safeguarding intellectual property and preventing potential misuse of AI-generated images are of paramount importance. This paper introduces a robust and agile plug-and-play watermark detection framework, referred to as RAW.As a departure from existing encoder-decoder methods, which incorporate fixed binary codes as watermarks within latent representations, our approach introduces learnable watermarks directly into the original image data. Subsequently, we employ a classifier that is jointly trained with the watermark to detect the presence of the watermark.The proposed framework is compatible with various generative architectures and supports on-the-fly watermark injection after training. By incorporating state-of-the-art smoothing techniques, we show that the framework also provides provable guarantees regarding the false positive rate for misclassifying a watermarked image, even in the presence of adversarial attacks targeting watermark removal. Experiments on a diverse range of images generated by state-of-the-art diffusion models demonstrate substantially improved watermark encoding speed and watermark detection performance, under adversarial attacks, while maintaining image quality. Our code is publicly available here.

Large language models (LLMs) have made significant progress in natural language processing tasks and demonstrate considerable potential in the legal domain. However, legal applications demand high standards of accuracy, reliability, and fairness. Applying existing LLMs to legal systems without careful evaluation of their potential and limitations could pose significant risks in legal practice.To this end, we introduce a standardized comprehensive Chinese legal benchmark CoLLaM. This benchmark is notable in the following three aspects: (1) Ability Modeling: We propose a new taxonomy of legal cognitive abilities to organize different tasks. (2) Scale: To our knowledge, CoLLaM is currently the largest Chinese legal evaluation dataset, comprising 23 tasks and 13,650 questions. (3) Data: we utilize formatted existing datasets, exam data and newly annotated data by legal experts to comprehensively evaluate the various capabilities of LLMs. CoLLaM not only focuses on the ability of LLMs to apply fundamental legal knowledge but also dedicates efforts to examining the ethical issues involved in their application. We evaluated 38 open-source and commercial LLMs and obtained some interesting findings. The experiments and findings offer valuable insights into the challenges and potential solutions for developing Chinese legal systems and LLM evaluation pipelines. The CoLLaM dataset and leaderboard are publicly available at https://github.com/CSHaitao/CoLLaM and will be continuously updated.

Geometric deep learning (GDL) has gained significant attention in scientific fields, for its proficiency in modeling data with intricate geometric structures. Yet, very few works have delved into its capability of tackling the distribution shift problem, a prevalent challenge in many applications.To bridge this gap, we propose GeSS, a comprehensive benchmark designed for evaluating the performance of GDL models in scientific scenarios with distribution shifts.Our evaluation datasets cover diverse scientific domains from particle physics, materials science to biochemistry, and encapsulate a broad spectrum of distribution shifts including conditional, covariate, and concept shifts. Furthermore, we study three levels of information access from the out-of-distribution (OOD) test data, including no OOD information, only unlabeled OOD data, and OOD data with a few labels. Overall, our benchmark results in 30 different experiment settings, and evaluates 3 GDL backbones and 11 learning algorithms in each setting. A thorough analysis of the evaluation results is provided, poised to illuminate insights for GDL researchers and domain practitioners who are to use GDL in their applications.

Since the inception of our planet, the meteorological environment, as reflected through spatio-temporal data, has always been a fundamental factor influencing human life, socio-economic progress, and ecological conservation. A comprehensive exploration of this data is thus imperative to gain a deeper understanding and more accurate forecasting of these environmental shifts. Despite the success of deep learning techniques within the realm of spatio-temporal data and earth science, existing public datasets are beset with limitations in terms of spatial scale, temporal coverage, and reliance on limited time series data. These constraints hinder their optimal utilization in practical applications. To address these issues, we introduce \dataset, a multimodal spatio-temporal dataset spanning the earth. This dataset encompasses hourly time series data from 6,480,000 grid areas worldwide over the past 45 years, while also incorporating multimodal spatial supplementary information including geo-images and explanatory text. Through a detailed data analysis and evaluation of existing deep learning models within earth sciences, utilizing our constructed dataset. we aim to provide valuable opportunities for enhancing future research in spatio-temporal data mining, thereby advancing towards more spatio-temporal general intelligence. Our source code and data can be accessed at https://anonymous.4open.science/r/Terra.

Drug-induced toxicity is one of the leading reasons new drugs fail clinical trials. Machine learning models that predict drug toxicity from molecular structure could help researchers prioritize less toxic drug candidates. However, current toxicity datasets are typically small and limited to a single organ system (e.g., cardio, renal, or liver). Creating these datasets often involved time-intensive expert curation by parsing drug label documents that can exceed 100 pages per drug. Here, we introduce UniTox, a unified dataset of 2,418 FDA-approved drugs with drug-induced toxicity summaries and ratings created by using GPT-4o to process FDA drug labels. UniTox spans eight types of toxicity: cardiotoxicity, liver toxicity, renal toxicity, pulmonary toxicity, hematological toxicity, dermatological toxicity, ototoxicity, and infertility. This is, to the best of our knowledge, the largest such systematic human in vivo database by number of drugs and toxicities, and the first covering nearly all FDA-approved medications for several of these toxicities. We recruited clinicians to validate a random sample of our GPT-4o annotated toxicities, and UniTox's toxicity ratings concord with clinician labelers 87-96% of the time. Finally, we benchmark a graph neural network trained on UniTox to demonstrate the utility of this dataset for building molecular toxicity prediction models.

Matrix multiplication (MM) is pivotal in fields from deep learning to scientific computing, driving the quest for improved computational efficiency. Accelerating MM encompasses strategies like complexity reduction, parallel and distributed computing, hardware acceleration, and approximate computing techniques, namely AMM algorithms. Amidst growing concerns over the resource demands of large language models (LLMs), AMM has garnered renewed focus. However, understanding the nuances that govern AMM’s effectiveness remains incomplete. This study delves into AMM by examining algorithmic strategies, operational specifics, dataset characteristics, and their application in real-world tasks. Through comprehensive testing across diverse datasets and scenarios, we analyze how these factors affect AMM’s performance, uncovering that the selection of AMM approaches significantly influences the balance between efficiency and accuracy, with factors like memory access playing a pivotal role. Additionally, dataset attributes are shown to be vital for the success of AMM in applications. Our results advocate for tailored algorithmic approaches and careful strategy selection to enhance AMM’s effectiveness. To aid in the practical application and ongoing research of AMM, we introduce LibAMM —a toolkit offering a wide range of AMM algorithms, benchmarks, and tools for experiment management. LibAMM aims to facilitate research and application in AMM, guiding future developments towards more adaptive and context-aware computational solutions.

Superconductivity is a fascinating phenomenon observed in certain materials under certain conditions. However, some critical aspects of it, such as the relationship between superconductivity and materials' chemical/structural features, still need to be understood. Recent successes of data-driven approaches in material science strongly inspire researchers to study this relationship with them, but a corresponding dataset is still lacking. Hence, we present a new dataset for data-driven approaches, namely SuperCon3D, containing both 3D crystal structures and experimental superconducting transition temperature (Tc) for the first time. Based on SuperCon3D, we propose two deep learning methods for designing high Tc superconductors. The first is SODNet, a novel equivariant graph attention model for screening known structures, which differs from existing models in incorporating both ordered and disordered geometric content. The second is a diffusion generative model DiffCSP-SC for creating new structures, which enables high Tc-targeted generation. Extensive experiments demonstrate that both our proposed dataset and models are advantageous for designing new high Tc superconducting candidates.

We introduce INQUIRE, a text-to-image retrieval benchmark for evaluating multimodal vision-language models. INQUIRE includes iNat24, a new dataset of five million natural world images, along with 200 expert-level retrieval queries. These queries are paired with all relevant images comprehensively labeled within iNat24, comprising 24,000 total matches. The 200 queries cover 16 broad natural world categories, addressing challenges related to reasoning about species identification, context, behavior, and image appearance. Compared to existing image retrieval datasets, INQUIRE is larger, contains many image matches for each query, and requires both advanced image understanding and domain expertise. Our benchmark evaluates two core retrieval tasks: (1) INQUIRE-Fullrank, a full dataset ranking task, and (2) INQUIRE-Rerank, a reranking task using a fixed initial ranking of 100 images for each query. Detailed evaluation of a range of recent multimodal models demonstrates that INQUIRE poses a significant challenge, as the best models fail to achieve an mAP@50 above 50%. In addition, we show that reranking with more powerful multimodal models can enhance retrieval performance, yet there remains a significant margin for improvement.

Building on the success of diffusion models in visual generation, flow-based models reemerge as another prominent family of generative models that have achieved competitive or better performance in terms of both visual quality and inference speed. By learning the velocity field through flow-matching, flow-based models tend to produce a straighter sampling trajectory, which is advantageous during the sampling process. However, unlike diffusion models for which fast samplers are well-developed, efficient sampling of flow-based generative models has been rarely explored. In this paper, we propose a framework called FlowTurbo to accelerate the sampling of flow-based models while still enhancing the sampling quality. Our primary observation is that the velocity predictor's outputs in the flow-based models will become stable during the sampling, enabling the estimation of velocity via a lightweight velocity refiner. Additionally, we introduce several techniques including a pseudo corrector and sample-aware compilation to further reduce inference time. Since FlowTurbo does not change the multi-step sampling paradigm, it can be effectively applied for various tasks such as image editing, inpainting, etc. By integrating FlowTurbo into different flow-based models, we obtain an acceleration ratio of 53.1\%$\sim$58.3\% on class-conditional generation and 29.8\%$\sim$38.5\% on text-to-image generation. Notably, FlowTurbo reaches an FID of 2.12 on ImageNet with 100 (ms / img) and FID of 3.93 with 38 (ms / img), achieving the real-time image generation and establishing the new state-of-the-art. Code is available at https://github.com/shiml20/FlowTurbo.

User intentions are typically formalized as evaluation rewards to be maximized when fine-tuning language models (LMs). Existing alignment methods, such as Direct Preference Optimization (DPO), are mainly tailored for pairwise preference data where rewards are implicitly defined rather than explicitly given. In this paper, we introduce a general framework for LM alignment, leveraging Noise Contrastive Estimation (NCE) to bridge the gap in handling reward datasets explicitly annotated with scalar evaluations. Our framework comprises two parallel algorithms, NCA and InfoNCA, both enabling the direct extraction of an LM policy from reward data as well as preference data. Notably, we show that the DPO loss is a special case of our proposed InfoNCA objective under pairwise preference settings, thereby integrating and extending current alignment theories. By comparing NCA and InfoNCA, we demonstrate that the well-observed decreasing-likelihood trend of DPO/InfoNCA is caused by their focus on adjusting relative likelihood across different responses.In contrast, NCA optimizes the absolute likelihood for each response, thereby effectively preventing the chosen likelihood from decreasing. We evaluate our methods in both reward and preference settings with Mistral-8$\times$7B and 7B models. Experiments suggest that InfoNCA/NCA surpasses various preference baselines when reward datasets are available. We also find NCA significantly outperforms DPO in complex reasoning tasks like math and coding.

Large language models (LLMs) have shown remarkable progress in code generation, but their generated code often suffers from inefficiency, resulting in longer execution times and higher memory consumption. To address this issue, we propose EffiLearner, a self-optimization framework that utilizes execution overhead profiles to improve the efficiency of LLM-generated code. EffiLearner first generates code using an LLM, then executes it locally to capture execution time and memory usage profiles. These profiles are fed back to the LLM, which then revises the code to reduce overhead. To evaluate the effectiveness of EffiLearner, we conduct extensive experiments on EffiBench and two commonly used code generation benchmarks with 16 open-source and 6 closed-source models. Our evaluation results demonstrate that through iterative self-optimization, EffiLearner significantly enhances the efficiency of LLM-generated code. For example, the execution time (ET) of StarCoder2-15B for the EffiBench decreases from 0.93 (s) to 0.12 (s) which reduces 87.1\% execution time requirement compared with the initial code. The total memory usage (TMU) of StarCoder2-15B also decreases from 22.02 (Mbs) to 2.03 (Mbs), which decreases 90.8\% total memory consumption during the execution process.

Creating large-scale interactive 3D environments is essential for the development of Robotics and Embodied AI research. However, generating diverse embodied environments with realistic detail and considerable complexity remains a significant challenge. Current methods, including manual design, procedural generation, diffusion-based scene generation, and large language model (LLM) guided scene design, are hindered by limitations such as excessive human effort, reliance on predefined rules or training datasets, and limited 3D spatial reasoning ability. Since pre-trained 2D image generative models better capture scene and object configuration than LLMs, we address these challenges by introducing $\textit{Architect}$, a generative framework that creates complex and realistic 3D embodied environments leveraging diffusion-based 2D image inpainting. In detail, we utilize foundation visual perception models to obtain each generated object from the image and leverage pre-trained depth estimation models to lift the generated 2D image to 3D space. While there are still challenges that the camera parameters and scale of depth are still absent in the generated image, we address those problems by ''controlling'' the diffusion model by $\textit{hierarchical inpainting}$. Specifically, having access to ground-truth depth and camera parameters in simulation, we first render a photo-realistic image of only the background. Then, we inpaint the foreground in this image, passing the geometric cues to the inpainting model in the background, which informs the camera parameters.This process effectively controls the camera parameters and depth scale for the generated image, facilitating the back-projection from 2D image to 3D point clouds. Our pipeline is further extended to a hierarchical and iterative inpainting process to continuously generate the placement of large furniture and small objects to enrich the scene. This iterative structure brings the flexibility for our method to generate or refine scenes from various starting points, such as text, floor plans, or pre-arranged environments. Experimental results demonstrate that $\textit{Architect}$ outperforms existing methods in producing realistic and complex environments, making it highly suitable for Embodied AI and robotics applications.

Rethink convolution-based graph neural networks (GNN)---they characteristically suffer from limited expressiveness, over-smoothing, and over-squashing, and require specialized sparse kernels for efficient computation.Here, we design a simple graph learning module entirely free of convolution operators, coined random walk with unifying memory (RUM) neural network, where an RNN merges the topological and semantic graph features along the random walks terminating at each node.Relating the rich literature on RNN behavior and graph topology, we theoretically show and experimentally verify that RUM attenuates the aforementioned symptoms and is more expressive than the Weisfeiler-Lehman (WL) isomorphism test.On a variety of node- and graph-level classification and regression tasks, RUM not only achieves competitive performance, but is also robust, memory-efficient, scalable, and faster than the simplest convolutional GNNs.

As large language models gain widespread adoption, running them efficiently becomes a crucial task. Recent works on LLM inference use speculative decoding to achieve extreme speedups. However, most of these works implicitly design their algorithms for high-end datacenter hardware. In this work, we ask the opposite question: how fast can we run LLMs on consumer machines? Consumer GPUs can no longer fit the largest available models and must offload them to RAM or SSD. With parameter offloading, hundreds or thousands of tokens can be processed in batches within the same time as just one token, making it a natural fit for speculative decoding. We propose SpecExec (Speculative Execution), a simple parallel decoding method that can generate up to 20 tokens per target model iteration for popular LLM families. SpecExec takes the most probable continuations from the draft model to build a "cache" tree for the target model, which then gets validated in a single pass. Using SpecExec, we demonstrate inference of 50B+ parameter LLMs on consumer GPUs with RAM offloading at 4--6 tokens per second with 4-bit quantization or 2--3 tokens per second with 16-bit weights. Our code is available at https://github.com/yandex-research/specexec .

Tokenizer, serving as a translator to map the intricate visual data into a compact latent space, lies at the core of visual generative models. Based on the finding that existing tokenizers are tailored to either image or video inputs, this paper presents OmniTokenizer, a transformer-based tokenizer for joint image and video tokenization. OmniTokenizer is designed with a spatial-temporal decoupled architecture, which integrates window attention and causal attention for spatial and temporal modeling, respectively. To exploit the complementary nature of image and video data, we further propose a progressive training strategy, where OmniTokenizer is first trained on image data on a fixed resolution to develop the spatial encoding capacity and then jointly trained on image and video data on multiple resolutions to learn the temporal dynamics. OmniTokenizer, for the first time, handles both image and video inputs within a unified framework and proves the possibility of realizing their synergy. Extensive experiments demonstrate that OmniTokenizer achieves state-of-the-art (SOTA) reconstruction performance on various image and video datasets, e.g., 1.11 reconstruction FID on ImageNet and 42 reconstruction FVD on UCF-101, beating the previous SOTA methods by 13% and 26%, respectively. Additionally, we also show that when integrated with OmniTokenizer, both language model-based approaches and diffusion models can realize advanced visual synthesis performance, underscoring the superiority and versatility of our method.

In safety-critical applications, machine learning models should generalize well under worst-case distribution shifts, that is, have a small robust risk. Invariance-based algorithms can provably take advantage of structural assumptions on the shifts when the training distributions are heterogeneous enough to identify the robust risk. However, in practice, such identifiability conditions are rarely satisfied – a scenario so far underexplored in the theoretical literature. In this paper, we aim to fill the gap and propose to study the more general setting of partially identifiable robustness. In particular, we define a new risk measure, the identifiable robust risk, and its corresponding (population) minimax quantity that is an algorithm-independent measure for the best achievable robustness under partial identifiability. We introduce these concepts broadly, and then study them within the framework of linear structural causal models for concreteness of the presentation. We use the introduced minimax quantity to show how previous approaches provably achieve suboptimal robustness in the partially identifiable case. We confirm our findings through empirical simulations and real-world experiments and demonstrate how the test error of existing robustness methods grows increasingly suboptimal as the proportion of previously unseen test directions increases.

Large vision language models (LVLMs) integrate large language models (LLMs) with pre-trained vision encoders, thereby activating the perception capability of the model to understand image inputs for different queries and conduct subsequent reasoning. Improving this capability requires high-quality vision-language data, which is costly and labor-intensive to acquire. Self-training approaches have been effective in single-modal settings to alleviate the need for labeled data by leveraging model's own generation. However, effective self-training remains a challenge regarding the unique visual perception and reasoning capability of LVLMs. To address this, we introduce Self-Training on Image Comprehension (STIC), which emphasizes a self-training approach specifically for image comprehension. First, the model self-constructs a preference dataset for image descriptions using unlabeled images. Preferred responses are generated through a step-by-step prompt, while dis-preferred responses are generated from either corrupted images or misleading prompts. To further self-improve reasoning on the extracted visual information, we let the model reuse a small portion of existing instruction-tuning data and append its self-generated image descriptions to the prompts. We validate the effectiveness of STIC across seven different benchmarks, demonstrating substantial performance gains of 4.0% on average while using 70% less supervised fine-tuning data than the current method. Further studies dive into various components of STIC and highlight its potential to leverage vast quantities of unlabeled images for self-training.

Spatial Message Passing Graph Neural Networks (MPGNNs) are widely used for learning on graph-structured data. However, key limitations of ℓ-step MPGNNs are that their "receptive field" is typically limited to the ℓ-hop neighborhood of a node and that information exchange between distant nodes is limited by over-squashing. Motivated by these limitations, we propose Spatio-Spectral Graph Neural Networks (S²GNNs) – a new modeling paradigm for Graph Neural Networks (GNNs) that synergistically combines spatially and spectrally parametrized graph filters. Parameterizing filters partially in the frequency domain enables global yet efficient information propagation. We show that S²GNNs vanquish over-squashing and yield strictly tighter approximation-theoretic error bounds than MPGNNs. Further, rethinking graph convolutions at a fundamental level unlocks new design spaces. For example, S²GNNs allow for free positional encodings that make them strictly more expressive than the 1-Weisfeiler-Leman (WL) test. Moreover, to obtain general-purpose S²GNNs, we propose spectrally parametrized filters for directed graphs. S²GNNs outperform spatial MPGNNs, graph transformers, and graph rewirings, e.g., on the peptide long-range benchmark tasks, and are competitive with state-of-the-art sequence modeling. On a 40 GB GPU, S²GNNs scale to millions of nodes.

Recent advancements have shown promise in applying traditional Semi-Supervised Learning strategies to the task of Generalized Category Discovery (GCD). Typically, this involves a teacher-student framework in which the teacher imparts knowledge to the student to classify categories, even in the absence of explicit labels. Nevertheless, GCD presents unique challenges, particularly the absence of priors for new classes, which can lead to the teacher's misguidance and unsynchronized learning with the student, culminating in suboptimal outcomes. In our work, we delve into why traditional teacher-student designs falter in generalized category discovery as compared to their success in closed-world semi-supervised learning. We identify inconsistent pattern learning as the crux of this issue and introduce FlipClass—a method that dynamically updates the teacher to align with the student's attention, instead of maintaining a static teacher reference. Our teacher-attention-update strategy refines the teacher's focus based on student feedback, promoting consistent pattern recognition and synchronized learning across old and new classes. Extensive experiments on a spectrum of benchmarks affirm that FlipClass significantly surpasses contemporary GCD methods, establishing new standards for the field.

Invisible watermarks safeguard images' copyrights by embedding hidden messages only detectable by owners. They also prevent people from misusing images, especially those generated by AI models.We propose a family of regeneration attacks to remove these invisible watermarks. The proposed attack method first adds random noise to an image to destroy the watermark and then reconstructs the image. This approach is flexible and can be instantiated with many existing image-denoising algorithms and pre-trained generative models such as diffusion models. Through formal proofs and extensive empirical evaluations, we demonstrate that pixel-level invisible watermarks are vulnerable to this regeneration attack.Our results reveal that, across four different pixel-level watermarking schemes, the proposed method consistently achieves superior performance compared to existing attack techniques, with lower detection rates and higher image quality.However, watermarks that keep the image semantically similar can be an alternative defense against our attacks.Our finding underscores the need for a shift in research/industry emphasis from invisible watermarks to semantic-preserving watermarks. Code is available at https://github.com/XuandongZhao/WatermarkAttacker

Diffusion models represent a promising avenue for image generation, having demonstrated competitive performance in pose-guided person image generation. However, existing methods are limited to generating target images from a source image and a target pose, overlooking two critical user scenarios: generating multiple target images with different poses simultaneously and generating target images from multi-view source images.To overcome these limitations, we propose IMAGPose, a unified conditional framework for pose-guided image generation, which incorporates three pivotal modules: a feature-level conditioning (FLC) module, an image-level conditioning (ILC) module, and a cross-view attention (CVA) module. Firstly, the FLC module combines the low-level texture feature from the VAE encoder with the high-level semantic feature from the image encoder, addressing the issue of missing detail information due to the absence of a dedicated person image feature extractor. Then, the ILC module achieves an alignment of images and poses to adapt to flexible and diverse user scenarios by injecting a variable number of source image conditions and introducing a masking strategy.Finally, the CVA module introduces decomposing global and local cross-attention, ensuring local fidelity and global consistency of the person image when multiple source image prompts. The three modules of IMAGPose work together to unify the task of person image generation under various user scenarios.Extensive experiment results demonstrate the consistency and photorealism of our proposed IMAGPose under challenging user scenarios. The code and model will be available at https://github.com/muzishen/IMAGPose.

A single-index model (SIM) is a function of the form $\sigma(\mathbf{w}^{\ast} \cdot \mathbf{x})$, where$\sigma: \mathbb{R} \to \mathbb{R}$ is a known link function and $\mathbf{w}^{\ast}$ is a hidden unit vector. We study the task of learning SIMs in the agnostic (a.k.a. adversarial label noise) model with respect to the $L^2_2$-loss under the Gaussian distribution. Our main result is a sample and computationally efficient agnostic proper learner that attains $L^2_2$-error of $O(\mathrm{OPT})+\epsilon$, where $\mathrm{OPT}$ is the optimal loss. The sample complexity of our algorithm is $\tilde{O}(d^{\lceil k^{\ast}/2\rceil}+d/\epsilon)$, where $k^{\ast}$ is the information-exponent of $\sigma$ corresponding to the degree of its first non-zero Hermite coefficient. This sample bound nearly matches known CSQ lower bounds, even in the realizable setting. Prior algorithmic work in this setting had focused on learning in the realizable case or in the presence of semi-random noise. Prior computationally efficient robust learners required significantly stronger assumptions on the link function.

Understanding how language model performance varies with scale is critical to benchmark and algorithm development. Scaling laws are one approach to building this understanding, but the requirement of training models across many different scales has limited their use. We propose an alternative, observational approach that bypasses model training and instead builds scaling laws from ~100 publically available models. Building a single scaling law from multiple model families is challenging due to large variations in their training compute efficiencies and capabilities. However, we show that these variations are consistent with a simple, generalized scaling law where language model performance is a function of a low-dimensional capability space, and model families only vary in their efficiency in converting training compute to capabilities. Using this approach, we show the surprising predictability of complex scaling phenomena: we show that several emergent phenomena follow a smooth, sigmoidal behavior and are predictable from small models; we show that the agent performance of models such as GPT-4 can be precisely predicted from simpler non-agentic benchmarks; and we show how to predict the impact of post-training interventions like Chain-of-Thought and Self-Consistency as language model capabilities continue to improve.

Model-based unsupervised reinforcement learning (URL) has gained prominence for reducing environment interactions and learning general skills using intrinsic rewards. However, distractors in observations can severely affect intrinsic reward estimation, leading to a biased exploration process, especially in environments with visual inputs like images or videos. To address this challenge, we propose a bi-level optimization framework named Separation-assisted eXplorer (SeeX). In the inner optimization, SeeX trains a separated world model to extract exogenous and endogenous information, minimizing uncertainty to ensure task relevance. In the outer optimization, it learns a policy on imaginary trajectories generated within the endogenous state space to maximize task-relevant uncertainty. Evaluations on multiple locomotion and manipulation tasks demonstrate SeeX's effectiveness.

Graph data are inherently complex and heterogeneous, leading to a high natural diversity of distributional shifts. However, it remains unclear how to build machine learning architectures that generalize to the complex distributional shifts naturally occurring in the real world. Here, we develop GraphMETRO, a Graph Neural Network architecture that models natural diversity and captures complex distributional shifts. GraphMETRO employs a Mixture-of-Experts (MoE) architecture with a gating model and multiple expert models, where each expert model targets a specific distributional shift to produce a referential representation w.r.t. a reference model, and the gating model identifies shift components. Additionally, we design a novel objective that aligns the representations from different expert models to ensure reliable optimization. GraphMETRO achieves state-of-the-art results on four datasets from the GOOD benchmark, which is comprised of complex and natural real-world distribution shifts, improving by 67% and 4.2% on the WebKB and Twitch datasets. Code and data are available at https://github.com/Wuyxin/GraphMETRO.

Diffusion Transformers (DiTs) introduce the transformer architecture to diffusion tasks for latent-space image generation. With an isotropic architecture that chains a series of transformer blocks, DiTs demonstrate competitive performance and good scalability; but meanwhile, the abandonment of U-Net by DiTs and their following improvements is worth rethinking. To this end, we conduct a simple toy experiment by comparing a U-Net architectured DiT with an isotropic one. It turns out that the U-Net architecture only gain a slight advantage amid the U-Net inductive bias, indicating potential redundancies within the U-Net-style DiT. Inspired by the discovery that U-Net backbone features are low-frequency-dominated, we perform token downsampling on the query-key-value tuple for self-attention and bring further improvements despite a considerable amount of reduction in computation. Based on self-attention with downsampled tokens, we propose a series of U-shaped DiTs (U-DiTs) in the paper and conduct extensive experiments to demonstrate the extraordinary performance of U-DiT models. The proposed U-DiT could outperform DiT-XL with only 1/6 of its computation cost. Codes are available at https://github.com/YuchuanTian/U-DiT.

We investigate Reinforcement Learning from Human Feedback (RLHF) in the context of a general preference oracle. In particular, we do not assume the existence of a reward function and an oracle preference signal drawn from the Bradley-Terry model as most of the prior works do. We consider a standard mathematical formulation, the reverse-KL regularized minimax game between two LLMs for RLHF under general preference oracle. The learning objective of this formulation is to find a policy so that it is consistently preferred by the KL-regularized preference oracle over any competing LLMs. We show that this framework is strictly more general than the reward-based one, and propose sample-efficient algorithms for both the offline learning from a pre-collected preference dataset and online learning where we can query the preference oracle along the way of training. Empirical studies verify the effectiveness of the proposed framework.

A challenging problem in many modern machine learning tasks is to process weight-space features, i.e., to transform or extract information from the weights and gradients of a neural network. Recent works have developed promising weight-space models that are equivariant to the permutation symmetries of simple feedforward networks. However, they are not applicable to general architectures, since the permutation symmetries of a weight space can be complicated by recurrence or residual connections. This work proposes an algorithm that automatically constructs permutation equivariant models, which we refer to as universal neural functionals (UNFs), for any weight space. Among other applications, we demonstrate how UNFs can be substituted into existing learned optimizer designs, and find promising improvements over prior methods when optimizing small image classifiers and language models. Our results suggest that learned optimizers can benefit from considering the (symmetry) structure of the weight space they optimize.

Molecule inverse folding has been a long-standing challenge in chemistry and biology, with the potential to revolutionize drug discovery and material science. Despite specified models have been proposed for different small- or macro-molecules, few have attempted to unify the learning process, resulting in redundant efforts. Complementary to recent advancements in molecular structure prediction, such as RoseTTAFold All-Atom and AlphaFold3, we propose the unified model UniIF for the inverse folding of all molecules. We do such unification in two levels: 1) Data-Level: We propose a unified block graph data form for all molecules, including the local frame building and geometric feature initialization. 2) Model-Level: We introduce a geometric block attention network, comprising a geometric interaction, interactive attention and virtual long-term dependency modules, to capture the 3D interactions of all molecules. Through comprehensive evaluations across various tasks such as protein design, RNA design, and material design, we demonstrate that our proposed method surpasses state-of-the-art methods on all tasks. UniIF offers a versatile and effective solution for general molecule inverse folding.

The joint prediction of continuous fields and statistical estimation of the underlying discrete parameters is a common problem for many physical systems, governed by PDEs. Hitherto, it has been separately addressed by employing operator learning surrogates for field prediction while using simulation-based inference (and its variants) for statistical parameter determination. Here, we argue that solving both problems within the same framework can lead to consistent gains in accuracy and robustness. To this end, we propose a novel and flexible formulation of the operator learning problem that jointly predicts continuous quantities and infers distributions of discrete parameters, thereby amortizing the cost of both the inverse and the surrogate models to a joint pre-training step. We present the capabilities of the proposed methodology for predicting continuous and discrete biomarkers in full-body haemodynamics simulations under different levels of missing information. We also consider a test case for atmospheric large-eddy simulation of a two-dimensional dry cold bubble, where we infer both continuous time-series and information about the system's conditions. We present comparisons against different baselines to showcase significantly increased accuracy in both the inverse and the surrogate tasks.

Large-vocabulary object detectors (LVDs) aim to detect objects of many categories, which learn super objectness features and can locate objects accurately while applied to various downstream data. However, LVDs often struggle in recognizing the located objects due to domain discrepancy in data distribution and object vocabulary. At the other end, recent vision-language foundation models such as CLIP demonstrate superior open-vocabulary recognition capability. This paper presents KGD, a Knowledge Graph Distillation technique that exploits the implicit knowledge graphs (KG) in CLIP for effectively adapting LVDs to various downstream domains.KGD consists of two consecutive stages: 1) KG extraction that employs CLIP to encode downstream domain data as nodes and their feature distances as edges, constructing KG that inherits the rich semantic relations in CLIP explicitly; and 2) KG encapsulation that transfers the extracted KG into LVDs to enable accurate cross-domain object classification. In addition, KGD can extract both visual and textual KG independently, providing complementary vision and language knowledge for object localization and object classification in detection tasks over various downstream domains. Experiments over multiple widely adopted detection benchmarks show that KGD outperforms the state-of-the-art consistently by large margins. Codes will be released.

Symmetries have proven useful in machine learning models, improving generalisation and overall performance. At the same time, recent advancements in learning dynamical systems rely on modelling the underlying Hamiltonian to guarantee the conservation of energy.These approaches can be connected via a seminal result in mathematical physics: Noether's theorem, which states that symmetries in a dynamical system correspond to conserved quantities.This work uses Noether's theorem to parameterise symmetries as learnable conserved quantities. We then allow conserved quantities and associated symmetries to be learned directly from train data through approximate Bayesian model selection, jointly with the regular training procedure. As training objective, we derive a variational lower bound to the marginal likelihood. The objective automatically embodies an Occam's Razor effect that avoids collapse of conversation laws to the trivial constant, without the need to manually add and tune additional regularisers. We demonstrate a proof-of-principle on n-harmonic oscillators and n-body systems. We find that our method correctly identifies the correct conserved quantities and U(n) and SE(n) symmetry groups, improving overall performance and predictive accuracy on test data.

Label-specific representation learning (LSRL), i.e., constructing the representation with specific discriminative properties for each class label, is an effective strategy to improve the performance of multi-label learning. However, the generalization analysis of LSRL is still in its infancy. The existing theory bounds for multi-label learning, which preserve the coupling among different components, are invalid for LSRL. In an attempt to overcome this challenge and make up for the gap in the generalization theory of LSRL, we develop a novel vector-contraction inequality and derive the generalization bound for general function class of LSRL with a weaker dependency on the number of labels than the state of the art. In addition, we derive generalization bounds for typical LSRL methods, and these theoretical results reveal the impact of different label-specific representations on generalization analysis. The mild bounds without strong assumptions explain the good generalization ability of LSRL.

In sensitive contexts, providers of machine learning algorithms are increasingly required to give explanations for their algorithms' decisions. However, explanation receivers might not trust the provider, who potentially could output misleading or manipulated explanations. In this work, we investigate an auditing framework in which a third-party auditor or a collective of users attempts to sanity-check explanations: they can query model decisions and the corresponding local explanations, pool all the information received, and then check for basic consistency properties. We prove upper and lower bounds on the amount of queries that are needed for an auditor to succeed within this framework. Our results show that successful auditing requires a potentially exorbitant number of queries -- particularly in high dimensional cases. Our analysis also reveals that a key property is the ``locality'' of the provided explanations --- a quantity that so far has not been paid much attention to in the explainability literature. Looking forward, our results suggest that for complex high-dimensional settings, merely providing a pointwise prediction and explanation could be insufficient, as there is no way for the users to verify that the provided explanations are not completely made-up.

A mainstream of Multi-modal Large Language Models (MLLMs) have two essential functions, i.e., visual recognition (e.g., grounding) and understanding (e.g., visual question answering). Presently, all these MLLMs integrate visual recognition and understanding in a same sequential manner in the LLM head, i.e., generating the response token-by-token for both recognition and understanding. We think unifying them in the same sequential manner is not optimal for two reasons: 1) parallel recognition is more efficient than sequential recognition and is actually prevailing in deep visual recognition, and 2) the recognition results can be integrated to help high-level cognition (while the current manner does not). Such motivated, this paper proposes a novel “parallel recognition → sequential understanding” framework for MLLMs. The bottom LLM layers are utilized for parallel recognition and the recognition results are relayed into the top LLM layers for sequential understanding. Specifically, parallel recognition in the bottom LLM layers is implemented via object queries, a popular mechanism in DEtection TRansformer, which we find to harmonize well with the LLM layers. Empirical studies show our MLLM named Octopus improves accuracy on popular MLLM tasks and is up to 5× faster on visual grounding tasks.

In this work we analyze various scaling limits of the training dynamics of transformer models in the feature learning regime. We identify the set of parameterizations which admit well defined infinite width and depth limits that allow the attention layers to update throughout training, a relevant notion of feature learning in these models. We then use tools from dynamical mean field theory (DMFT) to analyze various infinite limits (infinite heads, infinite key/query dimension, and infinite depth) which have different statistical descriptions depending on which infinite limit is taken and how attention layers are scaled. We provide numerical evidence of convergence to the limits and show they maintain the correct scale of updates for both SGD and Adam.

The ultimate goal of multi-objective optimization (MO) is to assist human decision-makers (DMs) in identifying solutions of interest (SOI) that optimally reconcile multiple objectives according to their preferences. Preference-based evolutionary MO (PBEMO) has emerged as a promising framework that progressively approximates SOI by involving human in the optimization-cum-decision-making process. Yet, current PBEMO approaches are prone to be inefficient and misaligned with the DM’s true aspirations, especially when inadvertently exploiting mis-calibrated reward models. This is further exacerbated when considering the stochastic nature of human feedback. This paper proposes a novel framework that navigates MO to SOI by directly leveraging human feedback without being restricted by a predefined reward model nor cumbersome model selection. Specifically, we developed a clustering-based stochastic dueling bandits algorithm that strategically scales well to high-dimensional dueling bandits, and achieves a regret of $\mathcal{O}(K^2\log T)$, where $K$ is the number of clusters and $T$ is the number of rounds. The learned preferences are then transformed into a unified probabilistic format that can be readily adapted to prevalent EMO algorithms. This also leads to a principled termination criterion that strategically manages human cognitive loads and computational budget. Experiments on $48$ benchmark test problems, including synthetic problems, RNA inverse design and protein structure prediction, fully demonstrate the effectiveness of our proposed approach.

The transformative impact of large language models (LLMs) like LLaMA and GPT on natural language processing is countered by their prohibitive computational demands. Pruning has emerged as a pivotal compression strategy, introducing sparsity to enhance both memory and computational efficiency. Yet, traditional global pruning is impractical for LLMs due to scalability issues, while local pruning, despite its efficiency, leads to suboptimal solutions. Addressing these challenges, we propose SparseLLM, a novel framework that redefines the global pruning process into manageable, coordinated subproblems, allowing for resource-efficient optimization with global optimality. SparseLLM's approach, which conceptualizes LLMs as a chain of modular functions and leverages auxiliary variables for problem decomposition, not only facilitates a pragmatic application on LLMs but also demonstrates significant performance improvements, particularly in high-sparsity regimes where it surpasses current state-of-the-art methods. Our source code is publicly available at https://github.com/BaiTheBest/SparseLLM.

The content of visual and audio scenes is multi-faceted such that a video stream canbe paired with various audio streams and vice-versa. Thereby, in video-to-audiogeneration task, it is imperative to introduce steering approaches for controlling thegenerated audio. While Video-to-Audio generation is a well-established generativetask, existing methods lack such controllability. In this work, we propose VATT, amulti-modal generative framework that takes a video and an optional text promptas input, and generates audio and optional textual description (caption) of theaudio. Such a framework has two unique advantages: i) Video-to-Audio generationprocess can be refined and controlled via text which complements the contextof the visual information, and ii) The model can suggest what audio to generatefor the video by generating audio captions. VATT consists of two key modules:VATT Converter, which is an LLM that has been fine-tuned for instructions andincludes a projection layer that maps video features to the LLM vector space, andVATT Audio, a bi-directional transformer that generates audio tokens from visualframes and from optional text prompt using iterative parallel decoding. The audiotokens and the text prompt are used by a pretrained neural codec to convert theminto a waveform. Our experiments show that when VATT is compared to existingvideo-to-audio generation methods in objective metrics, such as VGGSound audiovisual dataset, it achieves competitive performance when the audio caption isnot provided. When the audio caption is provided as a prompt, VATT achieveseven more refined performance (with lowest KLD score of 1.41). Furthermore,subjective studies asking participants to choose the most compatible generatedaudio for a given silent video, show that VATT Audio has been chosen on averageas a preferred generated audio than the audio generated by existing methods. VATTenables controllable video-to-audio generation through text as well as suggestingtext prompts for videos through audio captions, unlocking novel applications suchas text-guided video-to-audio generation and video-to-audio captioning.

In many real-world decision problems there is partially observed, hidden or latent information that remains fixed throughout an interaction. Such decision problems can be modeled as Latent Markov Decision Processes (LMDPs), where a latent variable is selected at the beginning of an interaction and is not disclosed to the agent initially. In last decade, there has been significant progress in designing learning algorithms for solving LMDPs under different structural assumptions. However, for general LMDPs, there is no known learning algorithm that provably matches the existing lower bound. We effectively resolve this open question, introducing the first sample-efficient algorithm for LMDPs without any additional structural assumptions. Our result builds off a new perspective on the role off-policy evaluation guarantees and coverage coefficient in LMDPs, a perspective, which has been overlooked in the context of exploration in partially observed environments. Specifically, we establish a novel off-policy evaluation lemma and introduce a new coverage coefficient for LMDPs. Then, we show how these can be used to derive near-optimal guarantees of an optimistic exploration algorithm. These results, we believe, can be valuable for a wide range of interactive learning problems beyond the LMDP class, and especially, for partially observed environments.

Gradient-based algorithms have shown great promise in solving large (two-player) zero-sum games. However, their success has been mostly confined to the low-precision regime since the number of iterations grows polynomially in $1/\epsilon$, where $\epsilon > 0$ is the duality gap. While it has been well-documented that linear convergence---an iteration complexity scaling as $\text{log}(1/\epsilon)$---can be attained even with gradient-based algorithms, that comes at the cost of introducing a dependency on certain condition number-like quantities which can be exponentially large in the description of the game. To address this shortcoming, we examine the iteration complexity of several gradient-based algorithms in the celebrated framework of smoothed analysis, and we show that they have polynomial smoothed complexity, in that their number of iterations grows as a polynomial in the dimensions of the game, $\text{log}(1/\epsilon)$, and $1/\sigma$, where $\sigma$ measures the magnitude of the smoothing perturbation. Our result applies to optimistic gradient and extra-gradient descent/ascent, as well as a certain iterative variant of Nesterov's smoothing technique. From a technical standpoint, the proof proceeds by characterizing and performing a smoothed analysis of a certain error bound, the key ingredient driving linear convergence in zero-sum games. En route, our characterization also makes a natural connection between the convergence rate of such algorithms and perturbation-stability properties of the equilibrium, which is of interest beyond the model of smoothed complexity.

Recent work on pruning large language models (LLMs) has shown that one can eliminate a large number of parameters without compromising performance, making pruning a promising strategy to reduce LLM model size. Existing LLM pruning strategies typically assign uniform pruning ratios across layers, limiting overall pruning ability; and recent work on layerwise pruning of LLMs is often based on heuristics that can easily lead to suboptimal performance. In this paper, we leverage Heavy-Tailed Self-Regularization (HT-SR) Theory, in particular the shape of empirical spectral densities (ESDs) of weight matrices, to design improved layerwise pruning ratios for LLMs. Our analysis reveals a wide variability in how well-trained, and thus relatedly how prunable, different layers of an LLM are. Based on this, we propose AlphaPruning, which uses shape metrics to allocate layerwise sparsity ratios in a more theoretically-principled manner. AlphaPruning can be used in conjunction with multiple existing LLM pruning methods. Our empirical results show that AlphaPruning prunes LLaMA-7B to 80% sparsity while maintaining reasonable perplexity, marking a first in the literature on LLMs.

State Space Models (SSMs) have the advantage of keeping linear computational complexity compared to attention modules in transformers, and have been applied to vision tasks as a new type of powerful vision foundation model. Inspired by the observations that the final prediction in vision transformers (ViTs) is only based on a subset of most informative tokens, we take the novel step of enhancing the efficiency of SSM-based vision models through token-based pruning. However, direct applications of existing token pruning techniques designed for ViTs fail to deliver good performance, even with extensive fine-tuning. To address this issue, we revisit the unique computational characteristics of SSMs and discover that naive application disrupts the sequential token positions. This insight motivates us to design a novel and general token pruning method specifically for SSM-based vision models. We first introduce a pruning-aware hidden state alignment method to stabilize the neighborhood of remaining tokens for performance enhancement. Besides, based on our detailed analysis, we propose a token importance evaluation method adapted for SSM models, to guide the token pruning. With efficient implementation and practical acceleration methods, our method brings actual speedup. Extensive experiments demonstrate that our approach can achieve significant computation reduction with minimal impact on performance across different tasks. Notably, we achieve 81.7\% accuracy on ImageNet with a 41.6\% reduction in the FLOPs for pruned PlainMamba-L3. Furthermore, our work provides deeper insights into understanding the behavior of SSM-based vision models for future research.