In recent years, rapid progress has been made on the problem of single-channel sound separation using supervised training of deep neural networks. In such supervised approaches, a model is trained to predict the component sources from synthetic mixtures created by adding up isolated ground-truth sources. Reliance on this synthetic training data is problematic because good performance depends upon the degree of match between the training data and real-world audio, especially in terms of the acoustic conditions and distribution of sources. The acoustic properties can be challenging to accurately simulate, and the distribution of sound types may be hard to replicate. In this paper, we propose a completely unsupervised method, mixture invariant training (MixIT), that requires only single-channel acoustic mixtures. In MixIT, training examples are constructed by mixing together existing mixtures, and the model separates them into a variable number of latent sources, such that the separated sources can be remixed to approximate the original mixtures. We show that MixIT can achieve competitive performance compared to supervised methods on speech separation. Using MixIT in a semi-supervised learning setting enables unsupervised domain adaptation and learning from large amounts of real-world data without ground-truth source waveforms. In particular, we significantly improve reverberant speech …

Current state-of-the-art object recognition models are largely based on convolutional neural network (CNN) architectures, which are loosely inspired by the primate visual system. However, these CNNs can be fooled by imperceptibly small, explicitly crafted perturbations, and struggle to recognize objects in corrupted images that are easily recognized by humans. Here, by making comparisons with primate neural data, we first observed that CNN models with a neural hidden layer that better matches primate primary visual cortex (V1) are also more robust to adversarial attacks. Inspired by this observation, we developed VOneNets, a new class of hybrid CNN vision models. Each VOneNet contains a fixed weight neural network front-end that simulates primate V1, called the VOneBlock, followed by a neural network back-end adapted from current CNN vision models. The VOneBlock is based on a classical neuroscientific model of V1: the linear-nonlinear-Poisson model, consisting of a biologically-constrained Gabor filter bank, simple and complex cell nonlinearities, and a V1 neuronal stochasticity generator. After training, VOneNets retain high ImageNet performance, but each is substantially more robust, outperforming the base CNNs and state-of-the-art methods by 18% and 3%, respectively, on a conglomerate benchmark of perturbations comprised of white box adversarial attacks and common image corruptions. Finally, …

In reinforcement learning, an agent attempts to learn high-performing behaviors through interacting with the environment, such behaviors are often quantified in the form of a reward function. However some aspects of behavior—such as ones which are deemed unsafe and to be avoided—are best captured through constraints. We propose a novel approach called First Order Constrained Optimization in Policy Space (FOCOPS) which maximizes an agent's overall reward while ensuring the agent satisfies a set of cost constraints. Using data generated from the current policy, FOCOPS first finds the optimal update policy by solving a constrained optimization problem in the nonparameterized policy space. FOCOPS then projects the update policy back into the parametric policy space. Our approach has an approximate upper bound for worst-case constraint violation throughout training and is first-order in nature therefore simple to implement. We provide empirical evidence that our simple approach achieves better performance on a set of constrained robotics locomotive tasks.

Alon et al. [2019] and Bun et al. [2020] recently showed that online learnability and private PAC learnability are equivalent in binary classification. We investigate whether this equivalence extends to multi-class classification and regression. First, we show that private learnability implies online learnability in both settings. Our extension involves studying a novel variant of the Littlestone dimension that depends on a tolerance parameter and on an appropriate generalization of the concept of threshold functions beyond binary classification. Second, we show that while online learnability continues to imply private learnability in multi-class classification, current proof techniques encounter significant hurdles in the regression setting. While the equivalence for regression remains open, we provide non-trivial sufficient conditions for an online learnable class to also be privately learnable.

Many interpretation methods for neural models in natural language processing investigate how information is encoded inside hidden representations. However, these methods can only measure whether the information exists, not whether it is actually used by the model. We propose a methodology grounded in the theory of causal mediation analysis for interpreting which parts of a model are causally implicated in its behavior. The approach enables us to analyze the mechanisms that facilitate the flow of information from input to output through various model components, known as mediators. As a case study, we apply this methodology to analyzing gender bias in pre-trained Transformer language models. We study the role of individual neurons and attention heads in mediating gender bias across three datasets designed to gauge a model's sensitivity to gender bias. Our mediation analysis reveals that gender bias effects are concentrated in specific components of the model that may exhibit highly specialized behavior.

We study high-confidence behavior-agnostic off-policy evaluation in reinforcement learning, where the goal is to estimate a confidence interval on a target policy's value, given only access to a static experience dataset collected by unknown behavior policies. Starting from a function space embedding of the linear program formulation of the Q-function, we obtain an optimization problem with generalized estimating equation constraints. By applying the generalized empirical likelihood method to the resulting Lagrangian, we propose CoinDICE, a novel and efficient algorithm for computing confidence intervals. Theoretically, we prove the obtained confidence intervals are valid, in both asymptotic and finite-sample regimes. Empirically, we show in a variety of benchmarks that the confidence interval estimates are tighter and more accurate than existing methods.

We propose a framework that lifts the capabilities of graph convolutional networks (GCNs) to scenarios where no input graph is given and increases their robustness to adversarial attacks. We formulate a joint probabilistic model that considers a prior distribution over graphs along with a GCN-based likelihood and develop a stochastic variational inference algorithm to estimate the graph posterior and the GCN parameters jointly. To address the problem of propagating gradients through latent variables drawn from discrete distributions, we use their continuous relaxations known as Concrete distributions. We show that, on real datasets, our approach can outperform state-of-the-art Bayesian and non-Bayesian graph neural network algorithms on the task of semi-supervised classification in the absence of graph data and when the network structure is subjected to adversarial perturbations.

Many networks in the brain are sparsely connected, and the brain eliminates synapses during development and learning. How could the brain decide which synapses to prune? In a recurrent network, determining the importance of a synapse between two neurons is a difficult computational problem, depending on the role that both neurons play and on all possible pathways of information flow between them. Noise is ubiquitous in neural systems, and often considered an irritant to be overcome. Here we suggest that noise could play a functional role in synaptic pruning, allowing the brain to probe network structure and determine which synapses are redundant. We construct a simple, local, unsupervised plasticity rule that either strengthens or prunes synapses using only synaptic weight and the noise-driven covariance of the neighboring neurons. For a subset of linear and rectified-linear networks, we prove that this rule preserves the spectrum of the original matrix and hence preserves network dynamics even when the fraction of pruned synapses asymptotically approaches 1. The plasticity rule is biologically-plausible and may suggest a new role for noise in neural computation.

We propose a novel approach that integrates machine learning into compartmental disease modeling (e.g., SEIR) to predict the progression of COVID-19. Our model is explainable by design as it explicitly shows how different compartments evolve and it uses interpretable encoders to incorporate covariates and improve performance. Explainability is valuable to ensure that the model's forecasts are credible to epidemiologists and to instill confidence in end-users such as policy makers and healthcare institutions. Our model can be applied at different geographic resolutions, and we demonstrate it for states and counties in the United States. We show that our model provides more accurate forecasts compared to the alternatives, and that it provides qualitatively meaningful explanatory insights.

This paper explores useful modifications of the recent development in contrastive learning via novel probabilistic modeling. We derive a particular form of contrastive loss named Joint Contrastive Learning (JCL). JCL implicitly involves the simultaneous learning of an infinite number of query-key pairs, which poses tighter constraints when searching for invariant features. We derive an upper bound on this formulation that allows analytical solutions in an end-to-end training manner. While JCL is practically effective in numerous computer vision applications, we also theoretically unveil the certain mechanisms that govern the behavior of JCL. We demonstrate that the proposed formulation harbors an innate agency that strongly favors similarity within each instance-specific class, and therefore remains advantageous when searching for discriminative features among distinct instances. We evaluate these proposals on multiple benchmarks, demonstrating considerable improvements over existing algorithms. Code is publicly available at: https://github.com/caiqi/Joint-Contrastive-Learning.

Deep reinforcement learning can learn effective policies for a wide range of tasks, but is notoriously difficult to use due to instability and sensitivity to hyperparameters. The reasons for this remain unclear. In this paper, we study how RL methods based on bootstrapping-based Q-learning can suffer from a pathological interaction between function approximation and the data distribution used to train the Q-function: with standard supervised learning, online data collection should induce corrective feedback, where new data corrects mistakes in old predictions. With dynamic programming methods like Q-learning, such feedback may be absent. This can lead to potential instability, sub-optimal convergence, and poor results when learning from noisy, sparse or delayed rewards. Based on these observations, we propose a new algorithm, DisCor, which explicitly optimizes for data distributions that can correct for accumulated errors in the value function. DisCor computes a tractable approximation to the distribution that optimally induces corrective feedback, which we show results in reweighting samples based on the estimated accuracy of their target values. Using this distribution for training, DisCor results in substantial improvements in a range of challenging RL settings, such as multi-task learning and learning from noisy reward signals.

Task-oriented dialogue is often decomposed into three tasks: understanding user input, deciding actions, and generating a response. While such decomposition might suggest a dedicated model for each sub-task, we find a simple, unified approach leads to state-of-the-art performance on the MultiWOZ dataset. SimpleTOD is a simple approach to task-oriented dialogue that uses a single, causal language model trained on all sub-tasks recast as a single sequence prediction problem. This allows SimpleTOD to fully leverage transfer learning from pre-trained, open domain, causal language models such as GPT-2. SimpleTOD improves over the prior state-of-the-art in joint goal accuracy for dialogue state tracking, and our analysis reveals robustness to noisy annotations in this setting. SimpleTOD also improves the main metrics used to evaluate action decisions and response generation in an end-to-end setting: inform rate by 8.1 points, success rate by 9.7 points, and combined score by 7.2 points.

Pre-trained language models like BERT and its variants have recently achieved impressive performance in various natural language understanding tasks. However, BERT heavily relies on the global self-attention block and thus suffers large memory footprint and computation cost. Although all its attention heads query on the whole input sequence for generating the attention map from a global perspective, we observe some heads only need to learn local dependencies, which means existence of computation redundancy. We therefore propose a novel span-based dynamic convolution to replace these self-attention heads to directly model local dependencies. The novel convolution heads, together with the rest self-attention heads, form a new mixed attention block that is more efficient at both global and local context learning. We equip BERT with this mixed attention design and build a ConvBERT model. Experiments have shown that ConvBERT significantly outperforms BERT and its variants in various downstream tasks, with lower training cost and fewer model parameters. Remarkably, ConvBERTbase model achieves 86.4 GLUE score, 0.7 higher than ELECTRAbase, using less than 1/4 training cost. Code and pre-trained models will be released.

Since its inception, the neural estimation of mutual information (MI) has demonstrated the empirical success of modeling expected dependency between high-dimensional random variables. However, MI is an aggregate statistic and cannot be used to measure point-wise dependency between different events. In this work, instead of estimating the expected dependency, we focus on estimating point-wise dependency (PD), which quantitatively measures how likely two outcomes co-occur. We show that we can naturally obtain PD when we are optimizing MI neural variational bounds. However, optimizing these bounds is challenging due to its large variance in practice. To address this issue, we develop two methods (free of optimizing MI variational bounds): Probabilistic Classifier and Density-Ratio Fitting. We demonstrate the effectiveness of our approaches in 1) MI estimation, 2) self-supervised representation learning, and 3) cross-modal retrieval task.

Click-through rate (CTR) prediction is one of the fundamental tasks for e-commerce search engines. As search becomes more personalized, it is necessary to capture the user interest from rich behavior data. Existing user behavior modeling algorithms develop different attention mechanisms to emphasize query-relevant behaviors and suppress irrelevant ones. Despite being extensively studied, these attentions still suffer from two limitations. First, conventional attentions mostly limit the attention field only to a single user's behaviors, which is not suitable in e-commerce where users often hunt for new demands that are irrelevant to any historical behaviors. Second, these attentions are usually biased towards frequent behaviors, which is unreasonable since high frequency does not necessarily indicate great importance. To tackle the two limitations, we propose a novel attention mechanism, termed Kalman Filtering Attention (KFAtt), that considers the weighted pooling in attention as a maximum a posteriori (MAP) estimation. By incorporating a priori, KFAtt resorts to global statistics when few user behaviors are relevant. Moreover, a frequency capping mechanism is incorporated to correct the bias towards frequent behaviors. Offline experiments on both benchmark and a 10 billion scale real production dataset, together with an Online A/B test, show that KFAtt outperforms all compared state-of-the-arts. KFAtt …

The rapid evolution of Graph Neural Networks (GNNs) has led to a growing number of new architectures as well as novel applications. However, current research focuses on proposing and evaluating specific architectural designs of GNNs, such as GCN, GIN, or GAT, as opposed to studying the more general design space of GNNs that consists of a Cartesian product of different design dimensions, such as the number of layers or the type of the aggregation function. Additionally, GNN designs are often specialized to a single task, yet few efforts have been made to understand how to quickly find the best GNN design for a novel task or a novel dataset. Here we define and systematically study the architectural design space for GNNs which consists of 315,000 different designs over 32 different predictive tasks. Our approach features three key innovations: (1) A general GNN design space; (2) a GNN task space with a similarity metric, so that for a given novel task/dataset, we can quickly identify/transfer the best performing architecture; (3) an efficient and effective design space evaluation method which allows insights to be distilled from a huge number of model-task combinations. Our key results include: (1) A comprehensive set of guidelines …

Recent advances in neuroscience data acquisition allow for the simultaneous recording of large populations of neurons across multiple brain areas while subjects perform complex cognitive tasks. Interpreting these data requires us to index how task-relevant information is shared across brain regions, but this is often confounded by the mixing of different task parameters at the single neuron level. Here, inspired by a method developed for a single brain area, we introduce a new technique for demixing variables across multiple brain areas, called demixed shared component analysis (dSCA). dSCA decomposes population activity into a few components, such that the shared components capture the maximum amount of shared information across brain regions while also depending on relevant task parameters. This yields interpretable components that express which variables are shared between different brain regions and when this information is shared across time. To illustrate our method, we reanalyze two datasets recorded during decision-making tasks in rodents and macaques. We find that dSCA provides new insights into the shared computation between different brain areas in these datasets, relating to several different aspects of decision formation.

Recent studies have demonstrated the cross-lingual alignment ability of multilingual pretrained language models. In this work, we found that the cross-lingual alignment can be further improved by training seq2seq models on sentence pairs mined using their own encoder outputs. We utilized these findings to develop a new approach --- cross-lingual retrieval for iterative self-supervised training (CRISS), where mining and training processes are applied iteratively, improving cross-lingual alignment and translation ability at the same time. Using this method, we achieved state-of-the-art unsupervised machine translation results on 9 language directions with an average improvement of 2.4 BLEU, and on the Tatoeba sentence retrieval task in the XTREME benchmark on 16 languages with an average improvement of 21.5% in absolute accuracy. Furthermore, CRISS also brings an additional 1.8 BLEU improvement on average compared to mBART, when finetuned on supervised machine translation downstream tasks.

Motivated by the prevailing paradigm of using unsupervised learning for efficient exploration in reinforcement learning (RL) problems [tang2017exploration,bellemare2016unifying], we investigate when this paradigm is provably efficient. We study episodic Markov decision processes with rich observations generated from a small number of latent states. We present a general algorithmic framework that is built upon two components: an unsupervised learning algorithm and a no-regret tabular RL algorithm. Theoretically, we prove that as long as the unsupervised learning algorithm enjoys a polynomial sample complexity guarantee, we can find a near-optimal policy with sample complexity polynomial in the number of latent states, which is significantly smaller than the number of observations. Empirically, we instantiate our framework on a class of hard exploration problems to demonstrate the practicality of our theory.

The pre-trained language models like BERT, though powerful in many natural language processing tasks, are both computation and memory expensive. To alleviate this problem, one approach is to compress them for specific tasks before deployment. However, recent works on BERT compression usually compress the large BERT model to a fixed smaller size, and can not fully satisfy the requirements of different edge devices with various hardware performances. In this paper, we propose a novel dynamic BERT model (abbreviated as DynaBERT), which can flexibly adjust the size and latency by selecting adaptive width and depth. The training process of DynaBERT includes first training a width-adaptive BERT and then allowing both adaptive width and depth, by distilling knowledge from the full-sized model to small sub-networks. Network rewiring is also used to keep the more important attention heads and neurons shared by more sub-networks. Comprehensive experiments under various efficiency constraints demonstrate that our proposed dynamic BERT (or RoBERTa) at its largest size has comparable performance as BERT-base (or RoBERTa-base), while at smaller widths and depths consistently outperforms existing BERT compression methods. Code is available at https://github.com/huawei-noah/Pretrained-Language-Model/tree/master/DynaBERT.

A central goal of causal inference is to detect and estimate the treatment effects of a given treatment or intervention on an outcome variable of interest, where a member known as the heterogeneous treatment effect (HTE) is of growing popularity in recent practical applications such as the personalized medicine. In this paper, we model the HTE as a smooth nonparametric difference between two less smooth baseline functions, and determine the tight statistical limits of the nonparametric HTE estimation as a function of the covariate geometry. In particular, a two-stage nearest-neighbor-based estimator throwing away observations with poor matching quality is near minimax optimal. We also establish the tight dependence on the density ratio without the usual assumption that the covariate densities are bounded away from zero, where a key step is to employ a novel maximal inequality which could be of independent interest.

A prominent technique for self-supervised representation learning has been to contrast semantically similar and dissimilar pairs of samples. Without access to labels, dissimilar (negative) points are typically taken to be randomly sampled datapoints, implicitly accepting that these points may, in reality, actually have the same label. Perhaps unsurprisingly, we observe that sampling negative examples from truly different labels improves performance, in a synthetic setting where labels are available. Motivated by this observation, we develop a debiased contrastive objective that corrects for the sampling of same-label datapoints, even without knowledge of the true labels. Empirically, the proposed objective consistently outperforms the state-of-the-art for representation learning in vision, language, and reinforcement learning benchmarks. Theoretically, we establish generalization bounds for the downstream classification task.

Multi-agent Imitation learning (MAIL) refers to the problem that agents learn to perform a task interactively in a multi-agent system through observing and mimicking expert demonstrations, without any knowledge of a reward function from the environment. MAIL has received a lot of attention due to promising results achieved on synthesized tasks, with the potential to be applied to complex real-world multi-agent tasks. Key challenges for MAIL include sample efficiency and scalability. In this paper, we proposed Bayesian multi-type mean field multi-agent imitation learning (BM3IL). Our method improves sample efficiency through establishing a Bayesian formulation for MAIL, and enhances scalability through introducing a new multi-type mean field approximation. We demonstrate the performance of our algorithm through benchmarking with three state-of-the-art multi-agent imitation learning algorithms on several tasks, including solving a multi-agent traffic optimization problem in a real-world transportation network. Experimental results indicate that our algorithm significantly outperforms all other algorithms in all scenarios.

Macroscopic data aggregated from microscopic events are pervasive in machine learning, such as country-level COVID-19 infection statistics based on city-level data. Yet, many existing approaches for predicting macroscopic behavior only use aggregated data, leaving a large amount of fine-grained microscopic information unused. In this paper, we propose a principled optimization framework for macroscopic prediction by fitting microscopic models based on conditional stochastic optimization. The framework leverages both macroscopic and microscopic information, and adapts to individual microscopic models involved in the aggregation. In addition, we propose efficient learning algorithms with convergence guarantees. In our experiments, we show that the proposed learning framework clearly outperforms other plug-in supervised learning approaches in real-world applications, including the prediction of daily infections of COVID-19 and medicare claims.

Emergentism and pragmatics are two research fields that study the dynamics of linguistic communication along quite different timescales and intelligence levels. From the perspective of multi-agent reinforcement learning, they correspond to stochastic games with reinforcement training and stage games with opponent awareness, respectively. Given that their combination has been explored in linguistics, in this work, we combine computational models of short-term mutual reasoning-based pragmatics with long-term language emergentism. We explore this for agent communication in two settings, referential games and Starcraft II, assessing the relative merits of different kinds of mutual reasoning pragmatics models both empirically and theoretically. Our results shed light on their importance for making inroads towards getting more natural, accurate, robust, fine-grained, and succinct utterances.

Does a Variational AutoEncoder (VAE) consistently encode typical samples generated from its decoder? This paper shows that the perhaps surprising answer to this question is `No'; a (nominally trained) VAE does not necessarily amortize inference for typical samples that it is capable of generating. We study the implications of this behaviour on the learned representations and also the consequences of fixing it by introducing a notion of self consistency. Our approach hinges on an alternative construction of the variational approximation distribution to the true posterior of an extended VAE model with a Markov chain alternating between the encoder and the decoder. The method can be used to train a VAE model from scratch or given an already trained VAE, it can be run as a post processing step in an entirely self supervised way without access to the original training data. Our experimental analysis reveals that encoders trained with our self-consistency approach lead to representations that are robust (insensitive) to perturbations in the input introduced by adversarial attacks. We provide experimental results on the ColorMnist and CelebA benchmark datasets that quantify the properties of the learned representations and compare the approach with a baseline that is specifically trained for the …

Components of machine learning systems are not (yet) perceived as security hotspots. Secure coding practices, such as ensuring that no execution paths depend on confidential inputs, have not yet been adopted by ML developers. We initiate the study of code security of ML systems by investigating how nucleus sampling---a popular approach for generating text, used for applications such as auto-completion---unwittingly leaks texts typed by users. Our main result is that the series of nucleus sizes for many natural English word sequences is a unique fingerprint. We then show how an attacker can infer typed text by measuring these fingerprints via a suitable side channel (e.g., cache access times), explain how this attack could help de-anonymize anonymous texts, and discuss defenses.

Unsupervised learning methods based on contrastive learning have drawn increasing attention and achieved promising results. Most of them aim to learn representations invariant to instance-level variations, which are provided by different views of the same instance. In this paper, we propose Invariance Propagation to focus on learning representations invariant to category-level variations, which are provided by different instances from the same category. Our method recursively discovers semantically consistent samples residing in the same high-density regions in representation space. We demonstrate a hard sampling strategy to concentrate on maximizing the agreement between the anchor sample and its hard positive samples, which provide more intra-class variations to help capture more abstract invariance. As a result, with a ResNet-50 as the backbone, our method achieves 71.3% top-1 accuracy on ImageNet linear classification and 78.2% top-5 accuracy fine-tuning on only 1% labels, surpassing previous results. We also achieve state-of-the-art performance on other downstream tasks, including linear classification on Places205 and Pascal VOC, and transfer learning on small scale datasets.

In safety-critical applications, autonomous agents may need to learn in an environment where mistakes can be very costly. In such settings, the agent needs to behave safely not only after but also while learning. To achieve this, existing safe reinforcement learning methods make an agent rely on priors that let it avoid dangerous situations during exploration with high probability, but both the probabilistic guarantees and the smoothness assumptions inherent in the priors are not viable in many scenarios of interest such as autonomous driving. This paper presents an alternative approach inspired by human teaching, where an agent learns under the supervision of an automatic instructor that saves the agent from violating constraints during learning. In this model, we introduce the monitor that neither needs to know how to do well at the task the agent is learning nor needs to know how the environment works. Instead, it has a library of reset controllers that it activates when the agent starts behaving dangerously, preventing it from doing damage. Crucially, the choices of which reset controller to apply in which situation affect the speed of agent learning. Based on observing agents' progress the teacher itself learns a policy for choosing the reset …

Limitations in acquiring training data restrict potential applications of deep reinforcement learning (RL) methods to the training of real-world robots. Here we train an RL agent to align a Mach-Zehnder interferometer, which is an essential part of many optical experiments, based on images of interference fringes acquired by a monocular camera. The agent is trained in a simulated environment, without any hand-coded features or a priori information about the physics, and subsequently transferred to a physical interferometer. Thanks to a set of domain randomizations simulating uncertainties in physical measurements, the agent successfully aligns this interferometer without any fine-tuning, achieving a performance level of a human expert.

Local feature frameworks are difficult to learn in an end-to-end fashion due to the discreteness inherent to the selection and matching of sparse keypoints. We introduce DISK (DIScrete Keypoints), a novel method that overcomes these obstacles by leveraging principles from Reinforcement Learning (RL), optimizing end-to-end for a high number of correct feature matches. Our simple yet expressive probabilistic model lets us keep the training and inference regimes close, while maintaining good enough convergence properties to reliably train from scratch. Our features can be extracted very densely while remaining discriminative, challenging commonly held assumptions about what constitutes a good keypoint, as showcased in Fig. 1, and deliver state-of-the-art results on three public benchmarks.

We study minimax convergence rates of nonparametric density estimation under the Huber contamination model, in which a ``contaminated'' proportion of the data comes from an unknown outlier distribution. We provide the first results for this problem under a large family of losses, called Besov integral probability metrics (IPMs), that include L^p, Wasserstein, Kolmogorov-Smirnov, Cramer-von Mises, and other commonly used metrics. Under a range of smoothness assumptions on the population and outlier distributions, we show that a re-scaled thresholding wavelet estimator converges at the minimax optimal rate under a wide variety of losses and also exhibits optimal dependence on the contamination proportion. We also provide a purely data-dependent extension of the estimator that adapts to both an unknown contamination proportion and the unknown smoothness of the true density. Finally, based on connections shown recently between density estimation under IPM losses and generative adversarial networks (GANs), we show that certain GAN architectures are robustly minimax optimal.

Geometric Deep Learning has recently made striking progress with the advent of continuous Deep Implicit Fields. They allow for detailed modeling of watertight surfaces of arbitrary topology while not relying on a 3D Euclidean grid, resulting in a learnable parameterization that is not limited in resolution.

Unfortunately, these methods are often not suitable for applications that require an explicit mesh-based surface representation because converting an implicit field to such a representation relies on the Marching Cubes algorithm, which cannot be differentiated with respect to the underlying implicit field.

In this work, we remove this limitation and introduce a differentiable way to produce explicit surface mesh representations from Deep Signed Distance Functions. Our key insight is that by reasoning on how implicit field perturbations impact local surface geometry, one can ultimately differentiate the 3D location of surface samples with respect to the underlying deep implicit field. We exploit this to define MeshSDF, an end-to-end differentiable mesh representation which can vary its topology.

We use two different applications to validate our theoretical insight: Single-View Reconstruction via Differentiable Rendering and Physically-Driven Shape Optimization. In both cases our differentiable parameterization gives us an edge over state-of-the-art algorithms.

In this paper, we study the adaptive complexity of maximizing a monotone gross substitutes function under a cardinality constraint. Our main result is an algorithm that achieves a 1-epsilon approximation in O(log n) adaptive rounds for any constant epsilon > 0, which is an exponential speedup in parallel running time compared to previously studied algorithms for gross substitutes functions. We show that the algorithmic results are tight in the sense that there is no algorithm that obtains a constant factor approximation in o(log n) rounds. Both the upper and lower bounds are under the assumption that queries are only on feasible sets (i.e., of size at most k). We also show that under a stronger model, where non-feasible queries are allowed, there is no non-adaptive algorithm that obtains an approximation better than 1/2 + epsilon. Both lower bounds extend to the class of OXS functions. Additionally, we conduct experiments on synthetic and real data sets to demonstrate the near-optimal performance and efficiency of the algorithm in practice.

Safety in terms of collision avoidance for multi-robot systems is a difficult challenge under uncertainty, non-determinism, and lack of complete information. This paper aims to propose a collision avoidance method that accounts for both measurement uncertainty and motion uncertainty. In particular, we propose Probabilistic Safety Barrier Certificates (PrSBC) using Control Barrier Functions to define the space of admissible control actions that are probabilistically safe with formally provable theoretical guarantee. By formulating the chance constrained safety set into deterministic control constraints with PrSBC, the method entails minimally modifying an existing controller to determine an alternative safe controller via quadratic programming constrained to PrSBC constraints. The key advantage of the approach is that no assumptions about the form of uncertainty are required other than finite support, also enabling worst-case guarantees. We demonstrate effectiveness of the approach through experiments on realistic simulation environments.

Clustering, a fundamental activity in unsupervised learning, is notoriously difficult when the feature space is high-dimensional. Fortunately, in many realistic scenarios, only a handful of features are relevant in distinguishing clusters. This has motivated the development of sparse clustering techniques that typically rely on k-means within outer algorithms of high computational complexity. Current techniques also require careful tuning of shrinkage parameters, further limiting their scalability. In this paper, we propose a novel framework for sparse k-means clustering that is intuitive, simple to implement, and competitive with state-of-the-art algorithms. We show that our algorithm enjoys consistency and convergence guarantees. Our core method readily generalizes to several task-specific algorithms such as clustering on subsets of attributes and in partially observed data settings. We showcase these contributions thoroughly via simulated experiments and real data benchmarks, including a case study on protein expression in trisomic mice.

In this work we present novel differentially private identity (goodness-of-fit) testers for natural and widely studied classes of multivariate product distributions: Gaussians in R^d with known covariance and product distributions over {\pm 1}^d. Our testers have improved sample complexity compared to those derived from previous techniques, and are the first testers whose sample complexity matches the order-optimal minimax sample complexity of O(d^1/2/alpha^2) in many parameter regimes. We construct two types of testers, exhibiting tradeoffs between sample complexity and computational complexity. Finally, we provide a two-way reduction between testing a subclass of multivariate product distributions and testing univariate distributions, and thereby obtain upper and lower bounds for testing this subclass of product distributions.

Existing approaches to depth or disparity estimation output a distribution over a set of pre-defined discrete values. This leads to inaccurate results when the true depth or disparity does not match any of these values. The fact that this distribution is usually learned indirectly through a regression loss causes further problems in ambiguous regions around object boundaries. We address these issues using a new neural network architecture that is capable of outputting arbitrary depth values, and a new loss function that is derived from the Wasserstein distance between the true and the predicted distributions. We validate our approach on a variety of tasks, including stereo disparity and depth estimation, and the downstream 3D object detection. Our approach drastically reduces the error in ambiguous regions, especially around object boundaries that greatly affect the localization of objects in 3D, achieving the state-of-the-art in 3D object detection for autonomous driving.

Hierarchical Reinforcement Learning (HRL) approaches promise to provide more efficient solutions to sequential decision making problems, both in terms of statistical as well as computational efficiency. While this has been demonstrated empirically over time in a variety of tasks, theoretical results quantifying the benefits of such methods are still few and far between. In this paper, we discuss the kind of structure in a Markov decision process which gives rise to efficient HRL methods. Specifically, we formalize the intuition that HRL can exploit well repeating "subMDPs", with similar reward and transition structure. We show that, under reasonable assumptions, a model-based Thompson sampling-style HRL algorithm that exploits this structure is statistically efficient, as established through a finite-time regret bound. We also establish conditions under which planning with structure-induced options is near-optimal and computationally efficient.

Traditional backpropagation of error, though a highly successful algorithm for learning in artificial neural network models, includes features which are biologically implausible for learning in real neural circuits. An alternative called target propagation proposes to solve this implausibility by using a top-down model of neural activity to convert an error at the output of a neural network into layer-wise and plausible ‘targets’ for every unit. These targets can then be used to produce weight updates for network training. However, thus far, target propagation has been heuristically proposed without demonstrable equivalence to backpropagation. Here, we derive an exact correspondence between backpropagation and a modified form of target propagation (GAIT-prop) where the target is a small perturbation of the forward pass. Specifically, backpropagation and GAIT-prop give identical updates when synaptic weight matrices are orthogonal. In a series of simple computer vision experiments, we show near-identical performance between backpropagation and GAIT-prop with a soft orthogonality-inducing regularizer.

A popular model of preference in the context of recommendation systems is the so-called ideal point model. In this model, a user is represented as a vector u together with a collection of items x1 ... xN in a common low-dimensional space. The vector u represents the user's "ideal point," or the ideal combination of features that represents a hypothesized most preferred item. The underlying assumption in this model is that a smaller distance between u and an item xj indicates a stronger preference for xj. In the vast majority of the existing work on learning ideal point models, the underlying distance has been assumed to be Euclidean. However, this eliminates any possibility of interactions between features and a user's underlying preferences. In this paper, we consider the problem of learning an ideal point representation of a user's preferences when the distance metric is an unknown Mahalanobis metric. Specifically, we present a novel approach to estimate the user's ideal point u and the Mahalanobis metric from paired comparisons of the form "item xi is preferred to item xj.'' This can be viewed as a special case of a more general metric learning problem where …

We introduce a method for learning provably stable deep neural network based dynamic models from observed data. Specifically, we consider discrete-time stochastic dynamic models, as they are of particular interest in practical applications such as estimation and control. However, these aspects exacerbate the challenge of guaranteeing stability. Our method works by embedding a Lyapunov neural network into the dynamic model, thereby inherently satisfying the stability criterion. To this end, we propose two approaches and apply them in both the deterministic and stochastic settings: one exploits convexity of the Lyapunov function, while the other enforces stability through an implicit output layer. We demonstrate the utility of each approach through numerical examples.

In this work we address the challenging problem of multiview 3D surface reconstruction. We introduce a neural network architecture that simultaneously learns the unknown geometry, camera parameters, and a neural renderer that approximates the light reflected from the surface towards the camera. The geometry is represented as a zero level-set of a neural network, while the neural renderer, derived from the rendering equation, is capable of (implicitly) modeling a wide set of lighting conditions and materials. We trained our network on real world 2D images of objects with different material properties, lighting conditions, and noisy camera initializations from the DTU MVS dataset. We found our model to produce state of the art 3D surface reconstructions with high fidelity, resolution and detail.

We consider the problem of differentially private selection. Given a finite set of candidate items, and a quality score for each item, our goal is to design a differentially private mechanism that returns an item with a score that is as high as possible. The most commonly used mechanism for this task is the exponential mechanism. In this work, we propose a new mechanism for this task based on a careful analysis of the privacy constraints. The expected score of our mechanism is always at least as large as the exponential mechanism, and can offer improvements up to a factor of two. Our mechanism is simple to implement and runs in linear time.

Despite its success in a wide range of applications, characterizing the generalization properties of stochastic gradient descent (SGD) in non-convex deep learning problems is still an important challenge. While modeling the trajectories of SGD via stochastic differential equations (SDE) under heavy-tailed gradient noise has recently shed light over several peculiar characteristics of SGD, a rigorous treatment of the generalization properties of such SDEs in a learning theoretical framework is still missing. Aiming to bridge this gap, in this paper, we prove generalization bounds for SGD under the assumption that its trajectories can be well-approximated by a \emph{Feller process}, which defines a rich class of Markov processes that include several recent SDE representations (both Brownian or heavy-tailed) as its special case. We show that the generalization error can be controlled by the \emph{Hausdorff dimension} of the trajectories, which is intimately linked to the tail behavior of the driving process. Our results imply that heavier-tailed processes should achieve better generalization; hence, the tail-index of the process can be used as a notion of ``capacity metric''. We support our theory with experiments on deep neural networks illustrating that the proposed capacity metric accurately estimates the generalization error, and it does not necessarily grow …

Implicit-depth models such as Deep Equilibrium Networks have recently been shown to match or exceed the performance of traditional deep networks while being much more memory efficient. However, these models suffer from unstable convergence to a solution and lack guarantees that a solution exists. On the other hand, Neural ODEs, another class of implicit-depth models, do guarantee existence of a unique solution but perform poorly compared with traditional networks. In this paper, we develop a new class of implicit-depth model based on the theory of monotone operators, the Monotone Operator Equilibrium Network (monDEQ). We show the close connection between finding the equilibrium point of an implicit network and solving a form of monotone operator splitting problem, which admits efficient solvers with guaranteed, stable convergence. We then develop a parameterization of the network which ensures that all operators remain monotone, which guarantees the existence of a unique equilibrium point. Finally, we show how to instantiate several versions of these models, and implement the resulting iterative solvers, for structured linear operators such as multi-scale convolutions. The resulting models vastly outperform the Neural ODE-based models while also being more computationally efficient. Code is available at http://github.com/locuslab/monotoneopnet.

We address the question of characterizing and finding optimal representations for supervised learning. Traditionally, this question has been tackled using the Information Bottleneck, which compresses the inputs while retaining information about the targets, in a decoder-agnostic fashion. In machine learning, however, our goal is not compression but rather generalization, which is intimately linked to the predictive family or decoder of interest (e.g. linear classifier). We propose the Decodable Information Bottleneck (DIB) that considers information retention and compression from the perspective of the desired predictive family. As a result, DIB gives rise to representations that are optimal in terms of expected test performance and can be estimated with guarantees. Empirically, we show that the framework can be used to enforce a small generalization gap on downstream classifiers and to predict the generalization ability of neural networks.

Practical and pervasive needs for robustness and privacy in algorithms have inspired the design of online adversarial and differentially private learning algorithms. The primary quantity that characterizes learnability in these settings is the Littlestone dimension of the class of hypotheses [Ben-David et al., 2009, Alon et al., 2019]. This characterization is often interpreted as an impossibility result because classes such as linear thresholds and neural networks have infinite Littlestone dimension. In this paper, we apply the framework of smoothed analysis [Spielman and Teng, 2004], in which adversarially chosen inputs are perturbed slightly by nature. We show that fundamentally stronger regret and error guarantees are possible with smoothed adversaries than with worst-case adversaries. In particular, we obtain regret and privacy error bounds that depend only on the VC dimension and the bracketing number of a hypothesis class, and on the magnitudes of the perturbations.

We study deep neural networks (DNNs) trained on natural image data with entirely random labels. Despite its popularity in the literature, where it is often used to study memorization, generalization, and other phenomena, little is known about what DNNs learn in this setting. In this paper, we show analytically for convolutional and fully connected networks that an alignment between the principal components of network parameters and data takes place when training with random labels. We study this alignment effect by investigating neural networks pre-trained on randomly labelled image data and subsequently fine-tuned on disjoint datasets with random or real labels. We show how this alignment produces a positive transfer: networks pre-trained with random labels train faster downstream compared to training from scratch even after accounting for simple effects, such as weight scaling. We analyze how competing effects, such as specialization at later layers, may hide the positive transfer. These effects are studied in several network architectures, including VGG16 and ResNet18, on CIFAR10 and ImageNet.

Statistical analysis of a graph often starts with embedding, the process of representing its nodes as points in space. How to choose the embedding dimension is a nuanced decision in practice, but in theory a notion of true dimension is often available. In spectral embedding, this dimension may be very high. However, this paper shows that existing random graph models, including graphon and other latent position models, predict the data should live near a much lower-dimensional set. One may therefore circumvent the curse of dimensionality by employing methods which exploit hidden manifold structure.

The success of deep learning, a brain-inspired form of AI, has sparked interest in understanding how the brain could similarly learn across multiple layers of neurons. However, the majority of biologically-plausible learning algorithms have not yet reached the performance of backpropagation (BP), nor are they built on strong theoretical foundations. Here, we analyze target propagation (TP), a popular but not yet fully understood alternative to BP, from the standpoint of mathematical optimization. Our theory shows that TP is closely related to Gauss-Newton optimization and thus substantially differs from BP. Furthermore, our analysis reveals a fundamental limitation of difference target propagation (DTP), a well-known variant of TP, in the realistic scenario of non-invertible neural networks. We provide a first solution to this problem through a novel reconstruction loss that improves feedback weight training, while simultaneously introducing architectural flexibility by allowing for direct feedback connections from the output to each hidden layer. Our theory is corroborated by experimental results that show significant improvements in performance and in the alignment of forward weight updates with loss gradients, compared to DTP.

The recent advances in image generation have been achieved by style-based image generators. Such approaches learn to disentangle latent factors in different image scales and encode latent factors as “style” to control image synthesis. However, existing approaches cannot further disentangle fine-grained semantics from each other, which are often conveyed from feature channels. In this paper, we propose a novel image synthesis approach by learning Semantic-aware relative importance for feature channels in Generative Adversarial Networks (SariGAN). Such a model disentangles latent factors according to the semantic of feature channels by channel-/group- wise fusion of latent codes and feature channels. Particularly, we learn to cluster feature channels by semantics and propose an adaptive group-wise Normalization (AdaGN) to independently control the styles of different channel groups. For example, we can adjust the statistics of channel groups for a human face to control the open and close of the mouth, while keeping other facial features unchanged. We propose to use adversarial training, a channel grouping loss, and a mutual information loss for joint optimization, which not only enables high-fidelity image synthesis but leads to superior interpretable properties. Extensive experiments show that our approach outperforms the SOTA style-based approaches in both unconditional image generation and …

We study minimax optimal reinforcement learning in episodic factored Markov decision processes (FMDPs), which are MDPs with conditionally independent transition components. Assuming the factorization is known, we propose two model-based algorithms. The first one achieves minimax optimal regret guarantees for a rich class of factored structures, while the second one enjoys better computational complexity with a slightly worse regret. A key new ingredient of our algorithms is the design of a bonus term to guide exploration. We complement our algorithms by presenting several structure dependent lower bounds on regret for FMDPs that reveal the difficulty hiding in the intricacy of the structures.

The instability of Generative Adversarial Network (GAN) training has frequently been attributed to gradient descent. Consequently, recent methods have aimed to tailor the models and training procedures to stabilise the discrete updates. In contrast, we study the continuous-time dynamics induced by GAN training. Both theory and toy experiments suggest that these dynamics are in fact surprisingly stable. From this perspective, we hypothesise that instabilities in training GANs arise from the integration error in discretising the continuous dynamics. We experimentally verify that well-known ODE solvers (such as Runge-Kutta) can stabilise training - when combined with a regulariser that controls the integration error. Our approach represents a radical departure from previous methods which typically use adaptive optimisation and stabilisation techniques that constrain the functional space (e.g. Spectral Normalisation). Evaluation on CIFAR-10 and ImageNet shows that our method outperforms several strong baselines, demonstrating its efficacy.

Photo-realistic free-viewpoint rendering of real-world scenes using classical computer graphics techniques is challenging, because it requires the difficult step of capturing detailed appearance and geometry models. Recent studies have demonstrated promising results by learning scene representations that implicitly encodes both geometry and appearance without 3D supervision. However, existing approaches in practice often show blurry renderings caused by the limited network capacity or the difficulty in finding accurate intersections of camera rays with the scene geometry. Synthesizing high-resolution imagery from these representations often requires time-consuming optical ray marching. In this work, we introduce Neural Sparse Voxel Fields (NSVF), a new neural scene representation for fast and high-quality free-viewpoint rendering. The NSVF defines a series of voxel-bounded implicit fields organized in a sparse voxel octree to model local properties in each cell. We progressively learn the underlying voxel structures with a differentiable ray-marching operation from only a set of posed RGB images. With the sparse voxel octree structure, rendering novel views at inference time can be accelerated by skipping the voxels without relevant scene content. Our method is over 10 times faster than the state-of-the-art while achieving higher quality results. Furthermore, by utilizing an explicit sparse voxel representation, our method can be …

The ability to base current computations on memories from the past is critical for many cognitive tasks such as story understanding. Hebbian-type synaptic plasticity is believed to underlie the retention of memories over medium and long time scales in the brain. However, it is unclear how such plasticity processes are integrated with computations in cortical networks. Here, we propose Hebbian Memory Networks (H-Mems), a simple neural network model that is built around a core hetero-associative network subject to Hebbian plasticity. We show that the network can be optimized to utilize the Hebbian plasticity processes for its computations. H-Mems can one-shot memorize associations between stimulus pairs and use these associations for decisions later on. Furthermore, they can solve demanding question-answering tasks on synthetic stories. Our study shows that neural network models are able to enrich their computations with memories through simple Hebbian plasticity processes.

Visual and audio modalities are highly correlated, yet they contain different information. Their strong correlation makes it possible to predict the semantics of one from the other with good accuracy. Their intrinsic differences make cross-modal prediction a potentially more rewarding pretext task for self-supervised learning of video and audio representations compared to within-modality learning. Based on this intuition, we propose Cross-Modal Deep Clustering (XDC), a novel self-supervised method that leverages unsupervised clustering in one modality (e.g., audio) as a supervisory signal for the other modality (e.g., video). This cross-modal supervision helps XDC utilize the semantic correlation and the differences between the two modalities. Our experiments show that XDC outperforms single-modality clustering and other multi-modal variants. XDC achieves state-of-the-art accuracy among self-supervised methods on multiple video and audio benchmarks. Most importantly, our video model pretrained on large-scale unlabeled data significantly outperforms the same model pretrained with full-supervision on ImageNet and Kinetics for action recognition on HMDB51 and UCF101. To the best of our knowledge, XDC is the first self-supervised learning method that outperforms large-scale fully-supervised pretraining for action recognition on the same architecture.

We present a novel analysis of the expected risk of weighted majority vote in multiclass classification. The analysis takes correlation of predictions by ensemble members into account and provides a bound that is amenable to efficient minimization, which yields improved weighting for the majority vote. We also provide a specialized version of our bound for binary classification, which allows to exploit additional unlabeled data for tighter risk estimation. In experiments, we apply the bound to improve weighting of trees in random forests and show that, in contrast to the commonly used first order bound, minimization of the new bound typically does not lead to degradation of the test error of the ensemble.

Model-based reinforcement learning algorithms with probabilistic dynamical models are amongst the most data-efficient learning methods. This is often attributed to their ability to distinguish between epistemic and aleatoric uncertainty. However, while most algorithms distinguish these two uncertainties for learning the model, they ignore it when optimizing the policy, which leads to greedy and insufficient exploration. At the same time, there are no practical solvers for optimistic exploration algorithms. In this paper, we propose a practical optimistic exploration algorithm (H-UCRL). H-UCRL reparameterizes the set of plausible models and hallucinates control directly on the epistemic uncertainty. By augmenting the input space with the hallucinated inputs, H-UCRL can be solved using standard greedy planners. Furthermore, we analyze H-UCRL and construct a general regret bound for well-calibrated models, which is provably sublinear in the case of Gaussian Process models. Based on this theoretical foundation, we show how optimistic exploration can be easily combined with state-of-the-art reinforcement learning algorithms and different probabilistic models. Our experiments demonstrate that optimistic exploration significantly speeds-up learning when there are penalties on actions, a setting that is notoriously difficult for existing model-based reinforcement learning algorithms.

We study the fundamental task of estimating the median of an underlying distribution from a finite number of samples, under pure differential privacy constraints. We focus on distributions satisfying the minimal assumption that they have a positive density at a small neighborhood around the median. In particular, the distribution is allowed to output unbounded values and is not required to have finite moments. We compute the exact, up-to-constant terms, statistical rate of estimation for the median by providing nearly-tight upper and lower bounds. Furthermore, we design a polynomial-time differentially private algorithm which provably achieves the optimal performance. At a technical level, our results leverage a Lipschitz Extension Lemma which allows us to design and analyze differentially private algorithms solely on appropriately defined ``typical" instances of the samples.

Model-based reinforcement learning methods learn a dynamics model with real data sampled from the environment and leverage it to generate simulated data to derive an agent. However, due to the potential distribution mismatch between simulated data and real data, this could lead to degraded performance. Despite much effort being devoted to reducing this distribution mismatch, existing methods fail to solve it explicitly. In this paper, we investigate how to bridge the gap between real and simulated data due to inaccurate model estimation for better policy optimization. To begin with, we first derive a lower bound of the expected return, which naturally inspires a bound maximization algorithm by aligning the simulated and real data distributions. To this end, we propose a novel model-based reinforcement learning framework AMPO, which introduces unsupervised model adaptation to minimize the integral probability metric (IPM) between feature distributions from real and simulated data. Instantiating our framework with Wasserstein-1 distance gives a practical model-based approach. Empirically, our approach achieves state-of-the-art performance in terms of sample efficiency on a range of continuous control benchmark tasks.

We consider generalized linear models in regimes where the number of nonzero components of the signal and accessible data points are sublinear with respect to the size of the signal. We prove a variational formula for the asymptotic mutual information per sample when the system size grows to infinity. This result allows us to derive an expression for the minimum mean-square error (MMSE) of the Bayesian estimator when the signal entries have a discrete distribution with finite support. We find that, for such signals and suitable vanishing scalings of the sparsity and sampling rate, the MMSE is nonincreasing piecewise constant. In specific instances the MMSE even displays an all-or-nothing phase transition, that is, the MMSE sharply jumps from its maximum value to zero at a critical sampling rate. The all-or-nothing phenomenon has previously been shown to occur in high-dimensional linear regression. Our analysis goes beyond the linear case and applies to learning the weights of a perceptron with general activation function in a teacher-student scenario. In particular, we discuss an all-or-nothing phenomenon for the generalization error with a sublinear set of training examples.

We consider the problem of obtaining dense 3D reconstructions of deformable objects from single and partially occluded views. In such cases, the visual evidence is usually insufficient to identify a 3D reconstruction uniquely, so we aim at recovering several plausible reconstructions compatible with the input data. We suggest that ambiguities can be modeled more effectively by parametrizing the possible body shapes and poses via a suitable 3D model, such as SMPL for humans. We propose to learn a multi-hypothesis neural network regressor using a best-of-M loss, where each of the M hypotheses is constrained to lie on a manifold of plausible human poses by means of a generative model. We show that our method outperforms alternative approaches in ambiguous pose recovery on standard benchmarks for 3D humans, and in heavily occluded versions of these benchmarks.

We introduce an approach to training a given compact network. To this end, we leverage over-parameterization, which typically improves both neural network optimization and generalization. Specifically, we propose to expand each linear layer of the compact network into multiple consecutive linear layers, without adding any nonlinearity. As such, the resulting expanded network, or ExpandNet, can be contracted back to the compact one algebraically at inference. In particular, we introduce two convolutional expansion strategies and demonstrate their benefits on several tasks, including image classification, object detection, and semantic segmentation. As evidenced by our experiments, our approach outperforms both training the compact network from scratch and performing knowledge distillation from a teacher. Furthermore, our linear over-parameterization empirically reduces gradient confusion during training and improves the network generalization.

Conformal inference, cross-validation+, and the jackknife+ are hold-out methods that can be combined with virtually any machine learning algorithm to construct prediction sets with guaranteed marginal coverage. In this paper, we develop specialized versions of these techniques for categorical and unordered response labels that, in addition to providing marginal coverage, are also fully adaptive to complex data distributions, in the sense that they perform favorably in terms of approximate conditional coverage compared to alternative methods. The heart of our contribution is a novel conformity score, which we explicitly demonstrate to be powerful and intuitive for classification problems, but whose underlying principle is potentially far more general. Experiments on synthetic and real data demonstrate the practical value of our theoretical guarantees, as well as the statistical advantages of the proposed methods over the existing alternatives.

Conditional Value at Risk (CVaR) is a 'coherent risk measure' which generalizes expectation (reduced to a boundary parameter setting). Widely used in mathematical finance, it is garnering increasing interest in machine learning as an alternate approach to regularization, and as a means for ensuring fairness.
This paper presents a generalization bound for learning algorithms that minimize the CVaR of the empirical loss. The bound is of PAC-Bayesian type and is guaranteed to be small when the empirical CVaR is small. We achieve this by reducing the problem of estimating CVaR to that of merely estimating an expectation. This then enables us, as a by-product, to obtain concentration inequalities for CVaR even when the random variable in question is unbounded.

In an increasing number of AI scenarios, collaborations among different organizations or agents (e.g., human and robots, mobile units) are often essential to accomplish an organization-specific mission. However, to avoid leaking useful and possibly proprietary information, organizations typically enforce stringent security constraints on sharing modeling algorithms and data, which significantly limits collaborations. In this work, we introduce the Assisted Learning framework for organizations to assist each other in supervised learning tasks without revealing any organization's algorithm, data, or even task. An organization seeks assistance by broadcasting task-specific but nonsensitive statistics and incorporating others' feedback in one or more iterations to eventually improve its predictive performance. Theoretical and experimental studies, including real-world medical benchmarks, show that Assisted Learning can often achieve near-oracle learning performance as if data and training processes were centralized.

Ranking and selection tasks appear in different contexts with specific desiderata, such as the maximizaton of average relevance on the top of the list, the requirement of diverse rankings, or, relatedly, the focus on providing at least one relevant items to as many users as possible. This paper addresses the question of which of these tasks are asymptotically solved by sorting by decreasing order of expected utility, for some suitable notion of utility, or, equivalently, \emph{when is square loss regression consistent for ranking \emph{via} score-and-sort?}. We provide an answer to this question in the form of a structural characterization of ranking losses for which a suitable regression is consistent. This result has two fundamental corollaries. First, whenever there exists a consistent approach based on convex risk minimization, there also is a consistent approach based on regression. Second, when regression is not consistent, there are data distributions for which consistent surrogate approaches necessarily have non-trivial local minima, and optimal scoring function are necessarily discontinuous, even when the underlying data distribution is regular. In addition to providing a better understanding of surrogate approaches for ranking, these results illustrate the intrinsic difficulty of solving general ranking problems with the score-and-sort approach.

Event cameras encode visual information with high temporal precision, low data-rate, and high-dynamic range. Thanks to these characteristics, event cameras are particularly suited for scenarios with high motion, challenging lighting conditions and requiring low latency. However, due to the novelty of the field, the performance of event-based systems on many vision tasks is still lower compared to conventional frame-based solutions. The main reasons for this performance gap are: the lower spatial resolution of event sensors, compared to frame cameras; the lack of large-scale training datasets; the absence of well established deep learning architectures for event-based processing. In this paper, we address all these problems in the context of an event-based object detection task. First, we publicly release the first high-resolution large-scale dataset for object detection. The dataset contains more than 14 hours recordings of a 1 megapixel event camera, in automotive scenarios, together with 25M bounding boxes of cars, pedestrians, and two-wheelers, labeled at high frequency. Second, we introduce a novel recurrent architecture for event-based detection and a temporal consistency loss for better-behaved training. The ability to compactly represent the sequence of events into the internal memory of the model is essential to achieve high accuracy. Our model outperforms by …

In recent years, reinforcement learning systems with general goals beyond a cumulative sum of rewards have gained traction, such as in constrained problems, exploration, and acting upon prior experiences. In this paper, we consider policy optimization in Markov Decision Problems, where the objective is a general utility function of the state-action occupancy measure, which subsumes several of the aforementioned examples as special cases. Such generality invalidates the Bellman equation. As this means that dynamic programming no longer works, we focus on direct policy search. Analogously to the Policy Gradient Theorem \cite{sutton2000policy} available for RL with cumulative rewards, we derive a new Variational Policy Gradient Theorem for RL with general utilities, which establishes that the gradient may be obtained as the solution of a stochastic saddle point problem involving the Fenchel dual of the utility function. We develop a variational Monte Carlo gradient estimation algorithm to compute the policy gradient based on sample paths. Further, we prove that the variational policy gradient scheme converges globally to the optimal policy for the general objective, and we also establish its rate of convergence that matches or improves the convergence rate available in the case of RL with cumulative rewards.

Generative neural networks have been empirically found very promising in providing effective structural priors for compressed sensing, since they can be trained to span low-dimensional data manifolds in high-dimensional signal spaces. Despite the non-convexity of the resulting optimization problem, it has also been shown theoretically that, for neural networks with random Gaussian weights, a signal in the range of the network can be efficiently, approximately recovered from a few noisy measurements. However, a major bottleneck of these theoretical guarantees is a network \emph{expansivity} condition: that each layer of the neural network must be larger than the previous by a logarithmic factor. Our main contribution is to break this strong expansivity assumption, showing that \emph{constant} expansivity suffices to get efficient recovery algorithms, besides it also being information-theoretically necessary. To overcome the theoretical bottleneck in existing approaches we prove a novel uniform concentration theorem for random functions that might not be Lipschitz but satisfy a relaxed notion which we call ``pseudo-Lipschitzness.'' Using this theorem we can show that a matrix concentration inequality known as the \emph{Weight Distribution Condition (WDC)}, which was previously only known to hold for Gaussian matrices with logarithmic aspect ratio, in fact holds for constant aspect ratios too. Since …

We explore the phase diagram of approximation rates for deep neural networks and prove several new theoretical results. In particular, we generalize the existing result on the existence of deep discontinuous phase in ReLU networks to functional classes of arbitrary positive smoothness, and identify the boundary between the feasible and infeasible rates. Moreover, we show that all networks with a piecewise polynomial activation function have the same phase diagram. Next, we demonstrate that standard fully-connected architectures with a fixed width independent of smoothness can adapt to smoothness and achieve almost optimal rates. Finally, we consider deep networks with periodic activations ("deep Fourier expansion") and prove that they have very fast, nearly exponential approximation rates, thanks to the emerging capability of the network to implement efficient lookup operations.

The Lottery Ticket Hypothesis is a conjecture that every large neural network contains a subnetwork that, when trained in isolation, achieves comparable performance to the large network. An even stronger conjecture has been proven recently: Every sufficiently overparameterized network contains a subnetwork that, even without training, achieves comparable accuracy to the trained large network. This theorem, however, relies on a number of strong assumptions and guarantees a polynomial factor on the size of the large network compared to the target function. In this work, we remove the most limiting assumptions of this previous work while providing significantly tighter bounds: the overparameterized network only needs a logarithmic factor (in all variables but depth) number of neurons per weight of the target subnetwork.

We consider the setting where players run the Hedge algorithm or its optimistic variant \cite{syrgkanis2015fast} to play an n-action game repeatedly for T rounds. 1) For two-player games, we show that the regret of optimistic Hedge decays at \tilde{O}( 1/T ^{5/6} ), improving the previous bound O(1/T^{3/4}) by \cite{syrgkanis2015fast}. 2) In contrast, we show that the convergence rate of vanilla Hedge is no better than \tilde{\Omega}(1/ \sqrt{T})}, addressing an open question posted in \cite{syrgkanis2015fast}. For general m-player games, we show that the swap regret of each player decays at rate \tilde{O}(m^{1/2} (n/T)^{3/4}) when they combine optimistic Hedge with the classical external-to-internal reduction of Blum and Mansour \cite{blum2007external}. The algorithm can also be modified to achieve the same rate against itself and a rate of \tilde{O}(\sqrt{n/T}) against adversaries. Via standard connections, our upper bounds also imply faster convergence to coarse correlated equilibria in two-player games and to correlated equilibria in multiplayer games.

We propose average Localisation-Recall-Precision (aLRP), a unified, bounded, balanced and ranking-based loss function for both classification and localisation tasks in object detection. aLRP extends the Localisation-Recall-Precision (LRP) performance metric (Oksuz et al., 2018) inspired from how Average Precision (AP) Loss extends precision to a ranking-based loss function for classification (Chen et al., 2020). aLRP has the following distinct advantages: (i) aLRP is the first ranking-based loss function for both classification and localisation tasks. (ii) Thanks to using ranking for both tasks, aLRP naturally enforces high-quality localisation for high-precision classification. (iii) aLRP provides provable balance between positives and negatives. (iv) Compared to on average ~6 hyperparameters in the loss functions of state-of-the-art detectors, aLRP Loss has only one hyperparameter, which we did not tune in practice. On the COCO dataset, aLRP Loss improves its ranking-based predecessor, AP Loss, up to around 5 AP points, achieves 48.9 AP without test time augmentation and outperforms all one-stage detectors. Code available at: https://github.com/kemaloksuz/aLRPLoss .

In Bayesian persuasion, an informed sender has to design a signaling scheme that discloses the right amount of information so as to influence the behavior of a self-interested receiver. This kind of strategic interaction is ubiquitous in real economic scenarios. However, the original model by Kamenica and Gentzkow makes some stringent assumptions which limit its applicability in practice. One of the most limiting assumptions is arguably that, in order to compute an optimal signaling scheme, the sender is usually required to know the receiver's utility function. In this paper, we relax this assumption through an online learning framework in which the sender faces a receiver with unknown type. At each round, the receiver's type is chosen adversarially from a finite set of possible types. We are interested in no-regret algorithms prescribing a signaling scheme at each round of the repeated interaction with performances close to that of the best-in-hindsight signaling scheme. First, we prove a hardness result on the per-iteration running time required to achieve the no-regret property. Then, we provide algorithms for the full and partial information model which exhibit regret sublinear in the number of rounds and polynomial in the parameters of the game.

Regularization and transfer learning are two popular techniques to enhance model generalization on unseen data, which is a fundamental problem of machine learning. Regularization techniques are versatile, as they are task- and architecture-agnostic, but they do not exploit a large amount of data available. Transfer learning methods learn to transfer knowledge from one domain to another, but may not generalize across tasks and architectures, and may introduce new training cost for adapting to the target task. To bridge the gap between the two, we propose a transferable perturbation, MetaPerturb, which is meta-learned to improve generalization performance on unseen data. MetaPerturb is implemented as a set-based lightweight network that is agnostic to the size and the order of the input, which is shared across the layers. Then, we propose a meta-learning framework, to jointly train the perturbation function over heterogeneous tasks in parallel. As MetaPerturb is a set-function trained over diverse distributions across layers and tasks, it can generalize to heterogeneous tasks and architectures. We validate the efficacy and generality of MetaPerturb trained on a specific source domain and architecture, by applying it to the training of diverse neural architectures on heterogeneous target datasets against various regularizers and fine-tuning. The results …

Learning from visual observations is a fundamental yet challenging problem in Reinforcement Learning (RL). Although algorithmic advances combined with convolutional neural networks have proved to be a recipe for success, current methods are still lacking on two fronts: (a) data-efficiency of learning and (b) generalization to new environments. To this end, we present Reinforcement Learning with Augmented Data (RAD), a simple plug-and-play module that can enhance most RL algorithms. We perform the first extensive study of general data augmentations for RL on both pixel-based and state-based inputs, and introduce two new data augmentations - random translate and random amplitude scale. We show that augmentations such as random translate, crop, color jitter, patch cutout, random convolutions, and amplitude scale can enable simple RL algorithms to outperform complex state-of-the-art methods across common benchmarks. RAD sets a new state-of-the-art in terms of data-efficiency and final performance on the DeepMind Control Suite benchmark for pixel-based control as well as OpenAI Gym benchmark for state-based control. We further demonstrate that RAD significantly improves test-time generalization over existing methods on several OpenAI ProcGen benchmarks.

We create a framework for bootstrapping visual representation learning from a primitive visual grouping capability. We operationalize grouping via a contour detector that partitions an image into regions, followed by merging of those regions into a tree hierarchy. A small supervised dataset suffices for training this grouping primitive. Across a large unlabeled dataset, we apply this learned primitive to automatically predict hierarchical region structure. These predictions serve as guidance for self-supervised contrastive feature learning: we task a deep network with producing per-pixel embeddings whose pairwise distances respect the region hierarchy. Experiments demonstrate that our approach can serve as state-of-the-art generic pre-training, benefiting downstream tasks. We additionally explore applications to semantic region search and video-based object instance tracking.

Recent advances have shown that implicit bias of gradient descent on over-parameterized models enables the recovery of low-rank matrices from linear measurements, even with no prior knowledge on the intrinsic rank. In contrast, for {\em robust} low-rank matrix recovery from {\em grossly corrupted} measurements, over-parameterization leads to overfitting without prior knowledge on both the intrinsic rank and sparsity of corruption. This paper shows that with a {\em double over-parameterization} for both the low-rank matrix and sparse corruption, gradient descent with {\em discrepant learning rates} provably recovers the underlying matrix even without prior knowledge on neither rank of the matrix nor sparsity of the corruption. We further extend our approach for the robust recovery of natural images by over-parameterizing images with deep convolutional networks. Experiments show that our method handles different test images and varying corruption levels with a single learning pipeline where the network width and termination conditions do not need to be adjusted on a case-by-case basis. Underlying the success is again the implicit bias with discrepant learning rates on different over-parameterized parameters, which may bear on broader applications.

Embodied agents operating in human spaces must be able to master how their environment works: what objects can the agent use, and how can it use them? We introduce a reinforcement learning approach for exploration for interaction, whereby an embodied agent autonomously discovers the affordance landscape of a new unmapped 3D environment (such as an unfamiliar kitchen). Given an egocentric RGB-D camera and a high-level action space, the agent is rewarded for maximizing successful interactions while simultaneously training an image-based affordance segmentation model. The former yields a policy for acting efficiently in new environments to prepare for downstream interaction tasks, while the latter yields a convolutional neural network that maps image regions to the likelihood they permit each action, densifying the rewards for exploration. We demonstrate our idea with AI2-iTHOR. The results show agents can learn how to use new home environments intelligently and that it prepares them to rapidly address various downstream tasks like "find a knife and put it in the drawer." Project page: http://vision.cs.utexas.edu/projects/interaction-exploration/

In this paper we propose the first multi-armed bandit algorithm based on re-sampling that achieves asymptotically optimal regret simultaneously for different families of arms (namely Bernoulli, Gaussian and Poisson distributions). Unlike Thompson Sampling which requires to specify a different prior to be optimal in each case, our proposal RB-SDA does not need any distribution-dependent tuning. RB-SDA belongs to the family of Sub-sampling Duelling Algorithms (SDA) which combines the sub-sampling idea first used by the BESA and SSMC algorithms with different sub-sampling schemes. In particular, RB-SDA uses Random Block sampling. We perform an experimental study assessing the flexibility and robustness of this promising novel approach for exploration in bandit models.

Understanding spatial relations (e.g., laptop on table) in visual input is important for both humans and robots. Existing datasets are insufficient as they lack large-scale, high-quality 3D ground truth information, which is critical for learning spatial relations. In this paper, we fill this gap by constructing Rel3D: the first large-scale, human-annotated dataset for grounding spatial relations in 3D. Rel3D enables quantifying the effectiveness of 3D information in predicting spatial relations on large-scale human data. Moreover, we propose minimally contrastive data collection---a novel crowdsourcing method for reducing dataset bias. The 3D scenes in our dataset come in minimally contrastive pairs: two scenes in a pair are almost identical, but a spatial relation holds in one and fails in the other. We empirically validate that minimally contrastive examples can diagnose issues with current relation detection models as well as lead to sample-efficient training. Code and data are available at https://github.com/princeton-vl/Rel3D.

Imitation learning is a popular approach for teaching motor skills to robots. However, most approaches focus on extracting policy parameters from execution traces alone (i.e., motion trajectories and perceptual data). No adequate communication channel exists between the human expert and the robot to describe critical aspects of the task, such as the properties of the target object or the intended shape of the motion. Motivated by insights into the human teaching process, we introduce a method for incorporating unstructured natural language into imitation learning. At training time, the expert can provide demonstrations along with verbal descriptions in order to describe the underlying intent (e.g., "go to the large green bowl"). The training process then interrelates these two modalities to encode the correlations between language, perception, and motion. The resulting language-conditioned visuomotor policies can be conditioned at runtime on new human commands and instructions, which allows for more fine-grained control over the trained policies while also reducing situational ambiguity. We demonstrate in a set of simulation experiments how our approach can learn language-conditioned manipulation policies for a seven-degree-of-freedom robot arm and compare the results to a variety of alternative methods.

A vital aspect of human intelligence is the ability to compose increasingly complex concepts out of simpler ideas, enabling both rapid learning and adaptation of knowledge. In this paper we show that energy-based models can exhibit this ability by directly combining probability distributions. Samples from the combined distribution correspond to compositions of concepts. For example, given a distribution for smiling faces, and another for male faces, we can combine them to generate smiling male faces. This allows us to generate natural images that simultaneously satisfy conjunctions, disjunctions, and negations of concepts. We evaluate compositional generation abilities of our model on the CelebA dataset of natural faces and synthetic 3D scene images. We also demonstrate other unique advantages of our model, such as the ability to continually learn and incorporate new concepts, or infer compositions of concept properties underlying an image.

Learning monotonic models with respect to a subset of the inputs is a desirable feature to effectively address the fairness, interpretability, and generalization issues in practice. Existing methods for learning monotonic neural networks either require specifically designed model structures to ensure monotonicity, which can be too restrictive/complicated, or enforce monotonicity by adjusting the learning process, which cannot provably guarantee the learned model is monotonic on selected features. In this work, we propose to certify the monotonicity of the general piece-wise linear neural networks by solving a mixed integer linear programming problem. This provides a new general approach for learning monotonic neural networks with arbitrary model structures. Our method allows us to train neural networks with heuristic monotonicity regularizations, and we can gradually increase the regularization magnitude until the learned network is certified monotonic. Compared to prior work, our method does not require human-designed constraints on the weight space and also yields more accurate approximation. Empirical studies on various datasets demonstrate the efficiency of our approach over the state-of-the-art methods, such as Deep Lattice Networks

Contextual policies are used in many settings to customize system parameters and actions to the specifics of a particular setting. In some real-world settings, such as randomized controlled trials or A/B tests, it may not be possible to measure policy outcomes at the level of context—we observe only aggregate rewards across a distribution of contexts. This makes policy optimization much more difficult because we must solve a high-dimensional optimization problem over the entire space of contextual policies, for which existing optimization methods are not suitable. We develop effective models that leverage the structure of the search space to enable contextual policy optimization directly from the aggregate rewards using Bayesian optimization. We use a collection of simulation studies to characterize the performance and robustness of the models, and show that our approach of inferring a low-dimensional context embedding performs best. Finally, we show successful contextual policy optimization in a real-world video bitrate policy problem.

We present VILLA, the first known effort on large-scale adversarial training for vision-and-language (V+L) representation learning. VILLA consists of two training stages: (i) task-agnostic adversarial pre-training; followed by (ii) task-specific adversarial finetuning. Instead of adding adversarial perturbations on image pixels and textual tokens, we propose to perform adversarial training in the embedding space of each modality. To enable large-scale training, we adopt the ``free'' adversarial training strategy, and combine it with KL-divergence-based regularization to promote higher invariance in the embedding space. We apply VILLA to current best-performing V+L models, and achieve new state of the art on a wide range of tasks, including Visual Question Answering, Visual Commonsense Reasoning, Image-Text Retrieval, Referring Expression Comprehension, Visual Entailment, and NLVR2.

We study how robust current ImageNet models are to distribution shifts arising from natural variations in datasets. Most research on robustness focuses on synthetic image perturbations (noise, simulated weather artifacts, adversarial examples, etc.), which leaves open how robustness on synthetic distribution shift relates to distribution shift arising in real data. Informed by an evaluation of 204 ImageNet models in 213 different test conditions, we find that there is often little to no transfer of robustness from current synthetic to natural distribution shift. Moreover, most current techniques provide no robustness to the natural distribution shifts in our testbed. The main exception is training on larger and more diverse datasets, which in multiple cases increases robustness, but is still far from closing the performance gaps. Our results indicate that distribution shifts arising in real data are currently an open research problem.

Despite its promise, reinforcement learning’s real-world adoption has been hampered by the need for costly exploration to learn a good policy. Imitation learning (IL) mitigates this shortcoming by using an oracle policy during training as a bootstrap to accelerate the learning process. However, in many practical situations, the learner has access to multiple suboptimal oracles, which may provide conflicting advice in a state. The existing IL literature provides a limited treatment of such scenarios. Whereas in the single-oracle case, the return of the oracle’s policy provides an obvious benchmark for the learner to compete against, neither such a benchmark nor principled ways of outperforming it are known for the multi-oracle setting. In this paper, we propose the state-wise maximum of the oracle policies’ values as a natural baseline to resolve conflicting advice from multiple oracles. Using a reduction of policy optimization to online learning, we introduce a novel IL algorithm MAMBA, which can provably learn a policy competitive with this benchmark. In particular, MAMBA optimizes policies by using a gradient estimator in the style of generalized advantage estimation (GAE). Our theoretical analysis shows that this design makes MAMBA robust and enables it to outperform the oracle policies by a larger …

Convolutional Neural Networks (CNNs) have shown impressive performance in computer vision tasks such as image classification, detection, and segmentation. Moreover, recent work in Generative Adversarial Networks (GANs) has highlighted the importance of learning by progressively increasing the difficulty of a learning task Kerras et al. When learning a network from scratch, the information propagated within the network during the earlier stages of training can contain distortion artifacts due to noise which can be detrimental to training. In this paper, we propose an elegant curriculum-based scheme that smoothes the feature embedding of a CNN using anti-aliasing or low-pass filters. We propose to augment the training of CNNs by controlling the amount of high frequency information propagated within the CNNs as training progresses, by convolving the output of a CNN feature map of each layer with a Gaussian kernel. By decreasing the variance of the Gaussian kernel, we gradually increase the amount of high-frequency information available within the network for inference. As the amount of information in the feature maps increases during training, the network is able to progressively learn better representations of the data. Our proposed augmented training scheme significantly improves the performance of CNNs on various vision tasks without either …

Differentiation lies at the core of many machine-learning algorithms, and is well-supported by popular autodiff systems, such as TensorFlow and PyTorch. Originally, these systems have been developed to compute derivatives of differentiable functions, but in practice, they are commonly applied to functions with non-differentiabilities. For instance, neural networks using ReLU define non-differentiable functions in general, but the gradients of losses involving those functions are computed using autodiff systems in practice. This status quo raises a natural question: are autodiff systems correct in any formal sense when they are applied to such non-differentiable functions? In this paper, we provide a positive answer to this question. Using counterexamples, we first point out flaws in often-used informal arguments, such as: non-differentiabilities arising in deep learning do not cause any issues because they form a measure-zero set. We then investigate a class of functions, called PAP functions, that includes nearly all (possibly non-differentiable) functions in deep learning nowadays. For these PAP functions, we propose a new type of derivatives, called intensional derivatives, and prove that these derivatives always exist and coincide with standard derivatives for almost all inputs. We also show that these intensional derivatives are what most autodiff systems compute or try to …

Goal-conditioned hierarchical reinforcement learning (HRL) is a promising approach for scaling up reinforcement learning (RL) techniques. However, it often suffers from training inefficiency as the action space of the high-level, i.e., the goal space, is often large. Searching in a large goal space poses difficulties for both high-level subgoal generation and low-level policy learning. In this paper, we show that this problem can be effectively alleviated by restricting the high-level action space from the whole goal space to a k-step adjacent region of the current state using an adjacency constraint. We theoretically prove that the proposed adjacency constraint preserves the optimal hierarchical policy in deterministic MDPs, and show that this constraint can be practically implemented by training an adjacency network that can discriminate between adjacent and non-adjacent subgoals. Experimental results on discrete and continuous control tasks show that incorporating the adjacency constraint improves the performance of state-of-the-art HRL approaches in both deterministic and stochastic environments.

A fundamental problem in high-dimensional regression is to understand the tradeoff between type I and type II errors or, equivalently, false discovery rate (FDR) and power in variable selection. To address this important problem, we offer the first complete diagram that distinguishes all pairs of FDR and power that can be asymptotically realized by the Lasso from the remaining pairs, in a regime of linear sparsity under random designs. The tradeoff between the FDR and power characterized by our diagram holds no matter how strong the signals are. In particular, our results complete the earlier Lasso tradeoff diagram in previous literature by recognizing two simple constraints on the pairs of FDR and power. The improvement is more substantial when the regression problem is above the Donoho-Tanner phase transition. Finally, we present extensive simulation studies to confirm the sharpness of the complete Lasso tradeoff diagram.

Deep metric learning plays a key role in various machine learning tasks. Most of the previous works have been confined to sampling from a mini-batch, which cannot precisely characterize the global geometry of the embedding space. Although researchers have developed proxy- and classification-based methods to tackle the sampling issue, those methods inevitably incur a redundant computational cost. In this paper, we propose a novel Proxy-based deep Graph Metric Learning (ProxyGML) approach from the perspective of graph classification, which uses fewer proxies yet achieves better comprehensive performance. Specifically, multiple global proxies are leveraged to collectively approximate the original data points for each class. To efficiently capture local neighbor relationships, a small number of such proxies are adaptively selected to construct similarity subgraphs between these proxies and each data point. Further, we design a novel reverse label propagation algorithm, by which the neighbor relationships are adjusted according to ground-truth labels, so that a discriminative metric space can be learned during the process of subgraph classification. Extensive experiments carried out on widely-used CUB-200-2011, Cars196, and Stanford Online Products datasets demonstrate the superiority of the proposed ProxyGML over the state-of-the-art methods in terms of both effectiveness and efficiency. The source code is publicly available …

Reward function specification can be difficult. Rewarding the agent for making a widget may be easy, but penalizing the multitude of possible negative side effects is hard. In toy environments, Attainable Utility Preservation (AUP) avoided side effects by penalizing shifts in the ability to achieve randomly generated goals. We scale this approach to large, randomly generated environments based on Conway's Game of Life. By preserving optimal value for a single randomly generated reward function, AUP incurs modest overhead while leading the agent to complete the specified task and avoid many side effects. Videos and code are available at https://avoiding-side-effects.github.io/.

We consider the problem of estimating the Wasserstein distance between the empirical measure and a set of probability measures whose expectations over a class of functions (hypothesis class) are constrained. If this class is sufficiently rich to characterize a particular distribution (e.g., all Lipschitz functions), then our formulation recovers the Wasserstein distance to such a distribution. We establish a strong duality result that generalizes the celebrated Kantorovich-Rubinstein duality. We also show that our formulation can be used to beat the curse of dimensionality, which is well known to affect the rates of statistical convergence of the empirical Wasserstein distance. In particular, examples of infinite-dimensional hypothesis classes are presented, informed by a complex correlation structure, for which it is shown that the empirical Wasserstein distance to such classes converges to zero at the standard parametric rate. Our formulation provides insights that help clarify why, despite the curse of dimensionality, the Wasserstein distance enjoys favorable empirical performance across a wide range of statistical applications.

Memory-based meta-learning is a powerful technique to build agents that adapt fast to any task within a target distribution. A previous theoretical study has argued that this remarkable performance is because the meta-training protocol incentivises agents to behave Bayes-optimally. We empirically investigate this claim on a number of prediction and bandit tasks. Inspired by ideas from theoretical computer science, we show that meta-learned and Bayes-optimal agents not only behave alike, but they even share a similar computational structure, in the sense that one agent system can approximately simulate the other. Furthermore, we show that Bayes-optimal agents are fixed points of the meta-learning dynamics. Our results suggest that memory-based meta-learning is a general technique for numerically approximating Bayes-optimal agents; that is, even for task distributions for which we currently don't possess tractable models.

Various Neural Networks employ time-consuming matrix operations like matrix inversion. Many such matrix operations are faster to compute given the Singular Value Decomposition (SVD). Techniques from (Zhang et al., 2018; Mhammedi et al., 2017) allow using the SVD in Neural Networks without computing it. In theory, the techniques can speed up matrix operations, however, in practice, they are not fast enough. We present an algorithm that is fast enough to speed up several matrix operations. The algorithm increases the degree of parallelism of an underlying matrix multiplication H*X where H is an orthogonal matrix represented by a product of Householder matrices.

Recent work proposed the computation of so-called PI-explanations of Naive Bayes Classifiers (NBCs). PI-explanations are subset-minimal sets of feature-value pairs that are sufficient for the prediction, and have been computed with state-of-the-art exact algorithms that are worst-case exponential in time and space. In contrast, we show that the computation of one PI-explanation for an NBC can be achieved in log-linear time, and that the same result also applies to the more general class of linear classifiers. Furthermore, we show that the enumeration of PI-explanations can be obtained with polynomial delay. Experimental results demonstrate the performance gains of the new algorithms when compared with earlier work. The experimental results also investigate ways to measure the quality of heuristic explanations.

Compositional generalization is a basic and essential intellective capability of human beings, which allows us to recombine known parts readily. However, existing neural network based models have been proven to be extremely deficient in such a capability. Inspired by work in cognition which argues compositionality can be captured by variable slots with symbolic functions, we present a refreshing view that connects a memory-augmented neural model with analytical expressions, to achieve compositional generalization. Our model consists of two cooperative neural modules, Composer and Solver, fitting well with the cognitive argument while being able to be trained in an end-to-end manner via a hierarchical reinforcement learning algorithm. Experiments on the well-known benchmark SCAN demonstrate that our model seizes a great ability of compositional generalization, solving all challenges addressed by previous works with 100% accuracies.

Automatic differentiation, as implemented today, does not have a simple mathematical model adapted to the needs of modern machine learning. In this work we articulate the relationships between differentiation of programs as implemented in practice, and differentiation of nonsmooth functions. To this end we provide a simple class of functions, a nonsmooth calculus, and show how they apply to stochastic approximation methods. We also evidence the issue of artificial critical points created by algorithmic differentiation and show how usual methods avoid these points with probability one.

We consider settings in which the data of interest correspond to pairs of ordered times, e.g, the birth times of the first and second child, the times at which a new user creates an account and makes the first purchase on a website, and the entry and survival times of patients in a clinical trial. In these settings, the two times are not independent (the second occurs after the first), yet it is still of interest to determine whether there exists significant dependence "beyond" their ordering in time. We refer to this notion as "quasi-(in)dependence." For instance, in a clinical trial, to avoid biased selection, we might wish to verify that recruitment times are quasi-independent of survival times, where dependencies might arise due to seasonal effects. In this paper, we propose a nonparametric statistical test of quasi-independence. Our test considers a potentially infinite space of alternatives, making it suitable for complex data where the nature of the possible quasi-dependence is not known in advance. Standard parametric approaches are recovered as special cases, such as the classical conditional Kendall's tau, and log-rank tests. The tests apply in the right-censored setting: an essential feature in clinical trials, where patients can withdraw from …

Running nonlinear RNNs for T steps takes O(T) time. Our construction, called LDStack, approximately runs them in O(log T) parallel time, and obtains arbitrarily low error via repetition. First, we show nonlinear RNNs can be approximated by a stack of multiple-input, multiple-output (MIMO) LDS. This replaces nonlinearity across time with nonlinearity along depth. Next, we show that MIMO LDS can be approximated by an average or a concatenation of single-input, multiple-output (SIMO) LDS. Finally, we present an algorithm for running (and differentiating) SIMO LDS in O(log T) parallel time. On long sequences, LDStack is much faster than traditional RNNs, yet it achieves similar accuracy in our experiments. Furthermore, LDStack is amenable to linear systems theory. Therefore, it improves not only speed, but also interpretability and mathematical tractability.

We consider the development of practical stochastic quasi-Newton, and in particular Kronecker-factored block diagonal BFGS and L-BFGS methods, for training deep neural networks (DNNs). In DNN training, the number of variables and components of the gradient n is often of the order of tens of millions and the Hessian has n^2 elements. Consequently, computing and storing a full n times n BFGS approximation or storing a modest number of (step, change in gradient) vector pairs for use in an L-BFGS implementation is out of the question. In our proposed methods, we approximate the Hessian by a block-diagonal matrix and use the structure of the gradient and Hessian to further approximate these blocks, each of which corresponds to a layer, as the Kronecker product of two much smaller matrices. This is analogous to the approach in KFAC , which computes a Kronecker-factored block diagonal approximation to the Fisher matrix in a stochastic natural gradient method. Because the indefinite and highly variable nature of the Hessian in a DNN, we also propose a new damping approach to keep the upper as well as the lower bounds of the BFGS and L-BFGS approximations bounded. In tests on autoencoder feed-forward network models with either …

The rapid proliferation of decentralized learning systems mandates the need for differentially-private cooperative learning. In this paper, we study this in context of the contextual linear bandit: we consider a collection of agents cooperating to solve a common contextual bandit, while ensuring that their communication remains private. For this problem, we devise FedUCB, a multiagent private algorithm for both centralized and decentralized (peer-to-peer) federated learning. We provide a rigorous technical analysis of its utility in terms of regret, improving several results in cooperative bandit learning, and provide rigorous privacy guarantees as well. Our algorithms provide competitive performance both in terms of pseudoregret bounds and empirical benchmark performance in various multi-agent settings.

Owing to their stability and convergence speed, extragradient methods have become a staple for solving large-scale saddle-point problems in machine learning. The basic premise of these algorithms is the use of an extrapolation step before performing an update; thanks to this exploration step, extra-gradient methods overcome many of the non-convergence issues that plague gradient descent/ascent schemes. On the other hand, as we show in this paper, running vanilla extragradient with stochastic gradients may jeopardize its convergence, even in simple bilinear models. To overcome this failure, we investigate a double stepsize extragradient algorithm where the exploration step evolves at a more aggressive time-scale compared to the update step. We show that this modification allows the method to converge even with stochastic gradients, and we derive sharp convergence rates under an error bound condition.

A central mechanism in machine learning is to identify, store, and recognize patterns. How to learn, access, and retrieve such patterns is crucial in Hopfield networks and the more recent transformer architectures. We show that the attention mechanism of transformer architectures is actually the update rule of modern Hopfield networks that can store exponentially many patterns. We exploit this high storage capacity of modern Hopfield networks to solve a challenging multiple instance learning (MIL) problem in computational biology: immune repertoire classification. In immune repertoire classification, a vast number of immune receptors are used to predict the immune status of an individual. This constitutes a MIL problem with an unprecedentedly massive number of instances, two orders of magnitude larger than currently considered problems, and with an extremely low witness rate. Accurate and interpretable machine learning methods solving this problem could pave the way towards new vaccines and therapies, which is currently a very relevant research topic intensified by the COVID-19 crisis. In this work, we present our novel method DeepRC that integrates transformer-like attention, or equivalently modern Hopfield networks, into deep learning architectures for massive MIL such as immune repertoire classification. We demonstrate that DeepRC outperforms all other methods with respect …

Design of experiments and estimation of treatment effects in large-scale networks, in the presence of strong interference, is a challenging and important problem. Most existing methods' performance deteriorates as the density of the network increases. In this paper, we present a novel strategy for accurately estimating the causal effects of a class of treatments in a dense large-scale network. First, we design an approximate randomized controlled experiment by solving an optimization problem to allocate treatments in the presence of competition among neighboring nodes. Then we apply an importance sampling adjustment to correct for any leftover bias (from the approximation) in estimating average treatment effects. We provide theoretical guarantees, verify robustness in a simulation study, and validate the scalability and usefulness of our procedure in a real-world experiment on a large social network.

We introduce a framework for designing primal methods under the decentralized optimization setting where local functions are smooth and strongly convex. Our approach consists of approximately solving a sequence of sub-problems induced by the accelerated augmented Lagrangian method, thereby providing a systematic way for deriving several well-known decentralized algorithms including EXTRA and SSDA. When coupled with accelerated gradient descent, our framework yields a novel primal algorithm whose convergence rate is optimal and matched by recently derived lower bounds. We provide experimental results that demonstrate the effectiveness of the proposed algorithm on highly ill-conditioned problems.

We consider the identifiability theory of probabilistic models and establish sufficient conditions under which the representations learnt by a very broad family of conditional energy-based models are unique in function space, up to a simple transformation. In our model family, the energy function is the dot-product between two feature extractors, one for the dependent variable, and one for the conditioning variable. We show that under mild conditions, the features are unique up to scaling and permutation. Our results extend recent developments in nonlinear ICA, and in fact, they lead to an important generalization of ICA models. In particular, we show that our model can be used for the estimation of the components in the framework of Independently Modulated Component Analysis (IMCA), a new generalization of nonlinear ICA that relaxes the independence assumption. A thorough empirical study show that representations learnt by our model from real-world image datasets are identifiable, and improve performance in transfer learning and semi-supervised learning tasks.

A recent line of research has highlighted the existence of a ``double descent'' phenomenon in deep learning, whereby increasing the number of training examples N causes the generalization error of neural networks to peak when N is of the same order as the number of parameters P. In earlier works, a similar phenomenon was shown to exist in simpler models such as linear regression, where the peak instead occurs when N is equal to the input dimension D. Since both peaks coincide with the interpolation threshold, they are often conflated in the litterature. In this paper, we show that despite their apparent similarity, these two scenarios are inherently different. In fact, both peaks can co-exist when neural networks are applied to noisy regression tasks. The relative size of the peaks is then governed by the degree of nonlinearity of the activation function. Building on recent developments in the analysis of random feature models, we provide a theoretical ground for this sample-wise triple descent. As shown previously, the nonlinear peak at N=P is a true divergence caused by the extreme sensitivity of the output function to both the noise corrupting the labels and the initialization of the random features (or the …

Recently, different machine learning methods have been introduced to tackle the challenging few-shot learning scenario that is, learning from a small labeled dataset related to a specific task. Common approaches have taken the form of meta-learning: learning to learn on the new problem given the old. Following the recognition that meta-learning is implementing learning in a multi-level model, we present a Bayesian treatment for the meta-learning inner loop through the use of deep kernels. As a result we can learn a kernel that transfers to new tasks; we call this Deep Kernel Transfer (DKT). This approach has many advantages: is straightforward to implement as a single optimizer, provides uncertainty quantification, and does not require estimation of task-specific parameters. We empirically demonstrate that DKT outperforms several state-of-the-art algorithms in few-shot classification, and is the state of the art for cross-domain adaptation and regression. We conclude that complex meta-learning routines can be replaced by a simpler Bayesian model without loss of accuracy.

Recent success of pre-trained language models crucially hinges on fine-tuning them on large amounts of labeled data for the downstream task, that are typically expensive to acquire or difficult to access for many applications. We study self-training as one of the earliest semi-supervised learning approaches to reduce the annotation bottleneck by making use of large-scale unlabeled data for the target task. Standard self-training mechanism randomly samples instances from the unlabeled pool to generate pseudo-labels and augment labeled data. We propose an approach to improve self-training by incorporating uncertainty estimates of the underlying neural network leveraging recent advances in Bayesian deep learning. Specifically, we propose (i) acquisition functions to select instances from the unlabeled pool leveraging Monte Carlo (MC) Dropout, and (ii) learning mechanism leveraging model confidence for self-training. As an application, we focus on text classification with five benchmark datasets. We show our methods leveraging only 20-30 labeled samples per class for each task for training and for validation perform within 3% of fully supervised pre-trained language models fine-tuned on thousands of labels with an aggregate accuracy of 91% and improvement of up to 12% over baselines.

The goal of this work is to shed light on the remarkable phenomenon of "transition to linearity" of certain neural networks as their width approaches infinity. We show that the "transition to linearity'' of the model and, equivalently, constancy of the (neural) tangent kernel (NTK) result from the scaling properties of the norm of the Hessian matrix of the network as a function of the network width. We present a general framework for understanding the constancy of the tangent kernel via Hessian scaling applicable to the standard classes of neural networks. Our analysis provides a new perspective on the phenomenon of constant tangent kernel, which is different from the widely accepted "lazy training''. Furthermore, we show that the "transition to linearity" is not a general property of wide neural networks and does not hold when the last layer of the network is non-linear. It is also not necessary for successful optimization by gradient descent.

In recent years it was proved that simple modifications of the classical Frank-Wolfe algorithm (aka conditional gradient algorithm) for smooth convex minimization over convex and compact polytopes, converge with linear rate, assuming the objective function has the quadratic growth property. However, the rate of these methods depends explicitly on the dimension of the problem which cannot explain their empirical success for large scale problems. In this paper we first demonstrate that already for very simple problems and even when the optimal solution lies on a low-dimensional face of the polytope, such dependence on the dimension cannot be avoided in worst case. We then revisit the addition of a strict complementarity assumption already considered in Wolfe's classical book \cite{Wolfe1970}, and prove that under this condition, the Frank-Wolfe method with away-steps and line-search converges linearly with rate that depends explicitly only on the dimension of the optimal face, hence providing a significant improvement in case the optimal solution is sparse. We motivate this strict complementarity condition by proving that it implies sparsity-robustness of optimal solutions to noise.

We revisit the fundamental problem of prediction with expert advice, in a setting where the environment is benign and generates losses stochastically, but the feedback observed by the learner is subject to a moderate adversarial corruption. We prove that a variant of the classical Multiplicative Weights algorithm with decreasing step sizes achieves constant regret in this setting and performs optimally in a wide range of environments, regardless of the magnitude of the injected corruption. Our results reveal a surprising disparity between the often comparable Follow the Regularized Leader (FTRL) and Online Mirror Descent (OMD) frameworks: we show that for experts in the corrupted stochastic regime, the regret performance of OMD is in fact strictly inferior to that of FTRL.

Training models with discrete latent variables is challenging due to the difficulty of estimating the gradients accurately. Much of the recent progress has been achieved by taking advantage of continuous relaxations of the system, which are not always available or even possible. The Augment-REINFORCE-Merge (ARM) estimator provides an alternative that, instead of relaxation, uses continuous augmentation. Applying antithetic sampling over the augmenting variables yields a relatively low-variance and unbiased estimator applicable to any model with binary latent variables. However, while antithetic sampling reduces variance, the augmentation process increases variance. We show that ARM can be improved by analytically integrating out the randomness introduced by the augmentation process, guaranteeing substantial variance reduction. Our estimator, DisARM, is simple to implement and has the same computational cost as ARM. We evaluate DisARM on several generative modeling benchmarks and show that it consistently outperforms ARM and a strong independent sample baseline in terms of both variance and log-likelihood. Furthermore, we propose a local version of DisARM designed for optimizing the multi-sample variational bound, and show that it outperforms VIMCO, the current state-of-the-art method.

This article develops a Bayesian optimization (BO) method which acts directly over raw strings, proposing the first uses of string kernels and genetic algorithms within BO loops. Recent applications of BO over strings have been hindered by the need to map inputs into a smooth and unconstrained latent space. Learning this projection is computationally and data-intensive. Our approach instead builds a powerful Gaussian process surrogate model based on string kernels, naturally supporting variable length inputs, and performs efficient acquisition function maximization for spaces with syntactic constraints. Experiments demonstrate considerably improved optimization over existing approaches across a broad range of constraints, including the popular setting where syntax is governed by a context-free grammar.

People easily recognize new visual categories that are new combinations of known components. This compositional generalization capacity is critical for learning in real-world domains like vision and language because the long tail of new combinations dominates the distribution. Unfortunately, learning systems struggle with compositional generalization because they often build on features that are correlated with class labels even if they are not "essential" for the class. This leads to consistent misclassification of samples from a new distribution, like new combinations of known components.

Here we describe an approach for compositional generalization that builds on causal ideas. First, we describe compositional zero-shot learning from a causal perspective, and propose to view zero-shot inference as finding "which intervention caused the image?". Second, we present a causal-inspired embedding model that learns disentangled representations of elementary components of visual objects from correlated (confounded) training data. We evaluate this approach on two datasets for predicting new combinations of attribute-object pairs: A well-controlled synthesized images dataset and a real world dataset which consists of fine-grained types of shoes. We show improvements compared to strong baselines.

Geometric methods rely on tensors that can be encoded using a symbolic formula and data arrays, such as kernel and distance matrices. We present an extension for standard machine learning frameworks that provides comprehensive support for this abstraction on CPUs and GPUs: our toolbox combines a versatile, transparent user interface with fast runtimes and low memory usage. Unlike general purpose acceleration frameworks such as XLA, our library turns generic Python code into binaries whose performances are competitive with state-of-the-art geometric libraries - such as FAISS for nearest neighbor search - with the added benefit of flexibility. We perform an extensive evaluation on a broad class of problems: Gaussian modelling, K-nearest neighbors search, geometric deep learning, non-Euclidean embeddings and optimal transport theory. In practice, for geometric problems that involve 1k to 1M samples in dimension 1 to 100, our library speeds up baseline GPU implementations by up to two orders of magnitude.

We provide a detailed asymptotic study of gradient flow trajectories and their implicit optimization bias when minimizing the exponential loss over "diagonal linear networks". This is the simplest model displaying a transition between "kernel" and non-kernel ("rich" or "active") regimes. We show how the transition is controlled by the relationship between the initialization scale and how accurately we minimize the training loss. Our results indicate that some limit behavior of gradient descent only kick in at ridiculous training accuracies (well beyond 10^-100). Moreover, the implicit bias at reasonable initialization scales and training accuracies is more complex and not captured by these limits.

A central problem in learning from sequential data is representing cumulative history in an incremental fashion as more data is processed. We introduce a general framework (HiPPO) for the online compression of continuous signals and discrete time series by projection onto polynomial bases. Given a measure that specifies the importance of each time step in the past, HiPPO produces an optimal solution to a natural online function approximation problem. As special cases, our framework yields a short derivation of the recent Legendre Memory Unit (LMU) from first principles, and generalizes the ubiquitous gating mechanism of recurrent neural networks such as GRUs. This formal framework yields a new memory update mechanism (HiPPO-LegS) that scales through time to remember all history, avoiding priors on the timescale. HiPPO-LegS enjoys the theoretical benefits of timescale robustness, fast updates, and bounded gradients. By incorporating the memory dynamics into recurrent neural networks, HiPPO RNNs can empirically capture complex temporal dependencies. On the benchmark permuted MNIST dataset, HiPPO-LegS sets a new state-of-the-art accuracy of 98.3%. Finally, on a novel trajectory classification task testing robustness to out-of-distribution timescales and missing data, HiPPO-LegS outperforms RNN and neural ODE baselines by 25-40% accuracy.

We consider the evaluation and training of a new policy for the evaluation data by using the historical data obtained from a different policy. The goal of off-policy evaluation (OPE) is to estimate the expected reward of a new policy over the evaluation data, and that of off-policy learning (OPL) is to find a new policy that maximizes the expected reward over the evaluation data. Although the standard OPE and OPL assume the same distribution of covariate between the historical and evaluation data, there often exists a problem of a covariate shift,i.e., the distribution of the covariate of the historical data is different from that of the evaluation data. In this paper, we derive the efficiency bound of OPE under a covariate shift. Then, we propose doubly robust and efficient estimators for OPE and OPL under a covariate shift by using an estimator of the density ratio between the distributions of the historical and evaluation data. We also discuss other possible estimators and compare their theoretical properties. Finally, we confirm the effectiveness of the proposed estimators through experiments.

We extend the Approximate-Proximal Point (aProx) family of model-based methods for solving stochastic convex optimization problems, including stochastic subgradient, proximal point, and bundle methods, to the minibatch setting. To do this, we propose two minibatched algorithms for which we prove a non-asymptotic upper bound on the rate of convergence, revealing a linear speedup in minibatch size. In contrast to standard stochastic gradient methods, these methods may have linear speedup in the minibatch setting even for non-smooth functions. Our algorithms maintain the desirable traits characteristic of the aProx family, such as robustness to initial step size choice. Additionally, we show improved convergence rates for "interpolation" problems, which (for example) gives a new parallelization strategy for alternating projections. We corroborate our theoretical results with extensive empirical testing, which demonstrates the gains provided by accurate modeling and minibatching.

Advances in the development of adversarial attacks have been fundamental to the progress of adversarial defense research. Efficient and effective attacks are crucial for reliable evaluation of defenses, and also for developing robust models. Adversarial attacks are often generated by maximizing standard losses such as the cross-entropy loss or maximum-margin loss within a constraint set using Projected Gradient Descent (PGD). In this work, we introduce a relaxation term to the standard loss, that finds more suitable gradient-directions, increases attack efficacy and leads to more efficient adversarial training. We propose Guided Adversarial Margin Attack (GAMA), which utilizes function mapping of the clean image to guide the generation of adversaries, thereby resulting in stronger attacks. We evaluate our attack against multiple defenses and show improved performance when compared to existing attacks. Further, we propose Guided Adversarial Training (GAT), which achieves state-of-the-art performance amongst single-step defenses by utilizing the proposed relaxation term for both attack generation and training.

Retrosynthesis is the process of recursively decomposing target molecules into available building blocks. It plays an important role in solving problems in organic synthesis planning. To automate or assist in the retrosynthesis analysis, various retrosynthesis prediction algorithms have been proposed. However, most of them are cumbersome and lack interpretability about their predictions. In this paper, we devise a novel template-free algorithm for automatic retrosynthetic expansion inspired by how chemists approach retrosynthesis prediction. Our method disassembles retrosynthesis into two steps: i) identify the potential reaction center of the target molecule through a novel graph neural network and generate intermediate synthons, and ii) generate the reactants associated with synthons via a robust reactant generation model. While outperforming the state-of-the-art baselines by a significant margin, our model also provides chemically reasonable interpretation.

Underpinning the success of deep learning is effective regularizations that allow a variety of priors in data to be modeled. For example, robustness to adversarial perturbations, and correlations between multiple modalities. However, most regularizers are specified in terms of hidden layer outputs, which are not themselves optimization variables. In contrast to prevalent methods that optimize them indirectly through model weights, we propose inserting proximal mapping as a new layer to the deep network, which directly and explicitly produces well regularized hidden layer outputs. The resulting technique is shown well connected to kernel warping and dropout, and novel algorithms were developed for robust temporal learning and multiview modeling, both outperforming state-of-the-art methods.

Learning to optimize (L2O) is gaining increased attention because classical optimizers require laborious, problem-specific design and hyperparameter tuning. However, there are significant performance and practicality gaps between manually designed optimizers and existing L2O models. Specifically, learned optimizers are applicable to only a limited class of problems, often exhibit instability, and generalize poorly. As research efforts focus on increasingly sophisticated L2O models, we argue for an orthogonal, under-explored theme: improved training techniques for L2O models. We first present a progressive, curriculum-based training scheme, which gradually increases the optimizer unroll length to mitigate the well-known L2O dilemma of truncation bias (shorter unrolling) versus gradient explosion (longer unrolling). Secondly, we present an off-policy imitation learning based approach to guide the L2O learning, by learning from the behavior of analytical optimizers. We evaluate our improved training techniques with a variety of state-of-the-art L2O models and immediately boost their performance, without making any change to their model structures. We demonstrate that, using our improved training techniques, one of the earliest and simplest L2O models can be trained to outperform even the latest and most complex L2O models on a number of tasks. Our results demonstrate a greater potential of L2O yet to be unleashed, and …

When designing new molecules with particular properties, it is not only important what to make but crucially how to make it. These instructions form a synthesis directed acyclic graph (DAG), describing how a large vocabulary of simple building blocks can be recursively combined through chemical reactions to create more complicated molecules of interest. In contrast, many current deep generative models for molecules ignore synthesizability. We therefore propose a deep generative model that better represents the real world process, by directly outputting molecule synthesis DAGs. We argue that this provides sensible inductive biases, ensuring that our model searches over the same chemical space that chemists would also have access to, as well as interpretability. We show that our approach is able to model chemical space well, producing a wide range of diverse molecules, and allows for unconstrained optimization of an inherently constrained problem: maximize certain chemical properties such that discovered molecules are synthesizable.

Many real-world sequential decision-making problems involve critical systems with financial risks and human-life risks. While several works in the past have proposed methods that are safe for deployment, they assume that the underlying problem is stationary. However, many real-world problems of interest exhibit non-stationarity, and when stakes are high, the cost associated with a false stationarity assumption may be unacceptable. We take the first steps towards ensuring safety, with high confidence, for smoothly-varying non-stationary decision problems. Our proposed method extends a type of safe algorithm, called a Seldonian algorithm, through a synthesis of model-free reinforcement learning with time-series analysis. Safety is ensured using sequential hypothesis testing of a policy’s forecasted performance, and confidence intervals are obtained using wild bootstrap.

Training neural network models with discrete (categorical or structured) latent variables can be computationally challenging, due to the need for marginalization over large or combinatorial sets. To circumvent this issue, one typically resorts to sampling-based approximations of the true marginal, requiring noisy gradient estimators (e.g., score function estimator) or continuous relaxations with lower-variance reparameterized gradients (e.g., Gumbel-Softmax). In this paper, we propose a new training strategy which replaces these estimators by an exact yet efficient marginalization. To achieve this, we parameterize discrete distributions over latent assignments using differentiable sparse mappings: sparsemax and its structured counterparts. In effect, the support of these distributions is greatly reduced, which enables efficient marginalization. We report successful results in three tasks covering a range of latent variable modeling applications: a semisupervised deep generative model, a latent communication game, and a generative model with a bit-vector latent representation. In all cases, we obtain good performance while still achieving the practicality of sampling-based approximations.

It is a truth universally acknowledged that an observed association without known mechanism must be in want of a causal estimate. Causal estimates from observational data will be biased in the presence of ‘unobserved confounding’. However, we might hope that the influence of unobserved confounders is weak relative to a ‘large’ estimated effect. The purpose of this paper is to develop Austen plots, a sensitivity analysis tool to aid such judgments by making it easier to reason about potential bias induced by unobserved confounding. We formalize confounding strength in terms of how strongly the unobserved confounding influences treatment assignment and outcome. For a target level of bias, an Austen plot shows the minimum values of treatment and outcome influence required to induce that level of bias. Austen plots generalize the classic sensitivity analysis approach of Imbens [Imb03]. Critically, Austen plots allow any approach for modeling the observed data. We illustrate the tool by assessing biases for several real causal inference problems, using a variety of machine learning approaches for the initial data analysis. Code, demo data, and a tutorial are available at github.com/anishazaveri/austen_plots.

Learning object-centric representations of multi-object scenes is a promising approach towards machine intelligence, facilitating high-level reasoning and control from visual sensory data. However, current approaches for \textit{unsupervised object-centric scene representation} are incapable of aggregating information from multiple observations of a scene. As a result, these ``single-view'' methods form their representations of a 3D scene based only on a single 2D observation (view). Naturally, this leads to several inaccuracies, with these methods falling victim to single-view spatial ambiguities. To address this, we propose \textit{The Multi-View and Multi-Object Network (MulMON)}---a method for learning accurate, object-centric representations of multi-object scenes by leveraging multiple views. In order to sidestep the main technical difficulty of the \textit{multi-object-multi-view} scenario---maintaining object correspondences across views---MulMON iteratively updates the latent object representations for a scene over multiple views. To ensure that these iterative updates do indeed aggregate spatial information to form a complete 3D scene understanding, MulMON is asked to predict the appearance of the scene from novel viewpoints during training. Through experiments we show that MulMON better-resolves spatial ambiguities than single-view methods---learning more accurate and disentangled object representations---and also achieves new functionality in predicting object segmentations for novel viewpoints.

Learning a causal directed acyclic graph from data is a challenging task that involves solving a combinatorial problem for which the solution is not always identifiable. A new line of work reformulates this problem as a continuous constrained optimization one, which is solved via the augmented Lagrangian method. However, most methods based on this idea do not make use of interventional data, which can significantly alleviate identifiability issues. This work constitutes a new step in this direction by proposing a theoretically-grounded method based on neural networks that can leverage interventional data. We illustrate the flexibility of the continuous-constrained framework by taking advantage of expressive neural architectures such as normalizing flows. We show that our approach compares favorably to the state of the art in a variety of settings, including perfect and imperfect interventions for which the targeted nodes may even be unknown.

To what extent can a neural network systematically reason over symbolic facts? Evidence suggests that large pre-trained language models (LMs) acquire some reasoning capacity, but this ability is difficult to control. Recently, it has been shown that Transformer-based models succeed in consistent reasoning over explicit symbolic facts, under a "closed-world" assumption. However, in an open-domain setup, it is desirable to tap into the vast reservoir of implicit knowledge already encoded in the parameters of pre-trained LMs. In this work, we provide a first demonstration that LMs can be trained to reliably perform systematic reasoning combining both implicit, pre-trained knowledge and explicit natural language statements.
To do this, we describe a procedure for automatically generating datasets that teach a model new reasoning skills, and demonstrate that models learn to effectively perform inference which involves implicit taxonomic and world knowledge, chaining and counting. Finally, we show that "teaching" models to reason generalizes beyond the training distribution: they successfully compose the usage of multiple reasoning skills in single examples. Our work paves a path towards open-domain systems that constantly improve by interacting with users who can instantly correct a model by adding simple natural language statements.

We propose a flexible gradient-based framework for learning linear programs from optimal decisions. Linear programs are often specified by hand, using prior knowledge of relevant costs and constraints. In some applications, linear programs must instead be learned from observations of optimal decisions. Learning from optimal decisions is a particularly challenging bilevel problem, and much of the related inverse optimization literature is dedicated to special cases. We tackle the general problem, learning all parameters jointly while allowing flexible parameterizations of costs, constraints, and loss functions. We also address challenges specific to learning linear programs, such as empty feasible regions and non-unique optimal decisions. Experiments show that our method successfully learns synthetic linear programs and minimum-cost multi-commodity flow instances for which previous methods are not directly applicable. We also provide a fast batch-mode PyTorch implementation of the homogeneous interior point algorithm, which supports gradients by implicit differentiation or backpropagation.

A deep reinforcement learning (DRL) agent observes its states through observations, which may contain natural measurement errors or adversarial noises. Since the observations deviate from the true states, they can mislead the agent into making suboptimal actions. Several works have shown this vulnerability via adversarial attacks, but how to improve the robustness of DRL under this setting has not been well studied. We show that naively applying existing techniques on improving robustness for classification tasks, like adversarial training, are ineffective for many RL tasks. We propose the state-adversarial Markov decision process (SA-MDP) to study the fundamental properties of this problem, and develop a theoretically principled policy regularization which can be applied to a large family of DRL algorithms, including deep deterministic policy gradient (DDPG), proximal policy optimization (PPO) and deep Q networks (DQN), for both discrete and continuous action control problems. We significantly improve the robustness of DDPG, PPO and DQN agents under a suite of strong white box adversarial attacks, including two new attacks of our own. Additionally, we find that a robust policy noticeably improves DRL performance in a number of environments.

Knowledge base completion (KBC) aims to automatically infer missing facts by exploiting information already present in a knowledge base (KB). A promising approach for KBC is to embed knowledge into latent spaces and make predictions from learned embeddings. However, existing embedding models are subject to at least one of the following limitations: (1) theoretical inexpressivity, (2) lack of support for prominent inference patterns (e.g., hierarchies), (3) lack of support for KBC over higher-arity relations, and (4) lack of support for incorporating logical rules. Here, we propose a spatio-translational embedding model, called BoxE, that simultaneously addresses all these limitations. BoxE embeds entities as points, and relations as a set of hyper-rectangles (or boxes), which spatially characterize basic logical properties. This seemingly simple abstraction yields a fully expressive model offering a natural encoding for many desired logical properties. BoxE can both capture and inject rules from rich classes of rule languages, going well beyond individual inference patterns. By design, BoxE naturally applies to higher-arity KBs. We conduct a detailed experimental analysis, and show that BoxE achieves state-of-the-art performance, both on benchmark knowledge graphs and on more general KBs, and we empirically show the power of integrating logical rules.

In today’s clinical practice, magnetic resonance imaging (MRI) is routinely accelerated through subsampling of the associated Fourier domain. Currently, the construction of these subsampling strategies - known as experimental design - relies primarily on heuristics. We propose to learn experimental design strategies for accelerated MRI with policy gradient methods. Unexpectedly, our experiments show that a simple greedy approximation of the objective leads to solutions nearly on-par with the more general non-greedy approach. We offer a partial explanation for this phenomenon rooted in greater variance in the non-greedy objective's gradient estimates, and experimentally verify that this variance hampers non-greedy models in adapting their policies to individual MR images. We empirically show that this adaptivity is key to improving subsampling designs.

Humans have an inherent ability to learn novel concepts from only a few samples and generalize these concepts to different situations. Even though today's machine learning models excel with a plethora of training data on standard recognition tasks, a considerable gap exists between machine-level pattern recognition and human-level concept learning. To narrow this gap, the Bongard problems (BPs) were introduced as an inspirational challenge for visual cognition in intelligent systems. Despite new advances in representation learning and learning to learn, BPs remain a daunting challenge for modern AI. Inspired by the original one hundred BPs, we propose a new benchmark Bongard-LOGO for human-level concept learning and reasoning. We develop a program-guided generation technique to produce a large set of human-interpretable visual cognition problems in action-oriented LOGO language. Our benchmark captures three core properties of human cognition: 1) context-dependent perception, in which the same object may have disparate interpretations given different contexts; 2) analogy-making perception, in which some meaningful concepts are traded off for other meaningful concepts; and 3) perception with a few samples but infinite vocabulary. In experiments, we show that the state-of-the-art deep learning methods perform substantially worse than human subjects, implying that they fail to capture core human …

Recent work has discussed the limitations of counterfactual explanations to recommend actions for algorithmic recourse, and argued for the need of taking causal relationships between features into consideration. Unfortunately, in practice, the true underlying structural causal model is generally unknown. In this work, we first show that it is impossible to guarantee recourse without access to the true structural equations. To address this limitation, we propose two probabilistic approaches to select optimal actions that achieve recourse with high probability given limited causal knowledge (e.g., only the causal graph). The first captures uncertainty over structural equations under additive Gaussian noise, and uses Bayesian model averaging to estimate the counterfactual distribution. The second removes any assumptions on the structural equations by instead computing the average effect of recourse actions on individuals similar to the person who seeks recourse, leading to a novel subpopulation-based interventional notion of recourse. We then derive a gradient-based procedure for selecting optimal recourse actions, and empirically show that the proposed approaches lead to more reliable recommendations under imperfect causal knowledge than non-probabilistic baselines.

Multivariate zero-inflated count data arise in a wide range of areas such as economics, social sciences, and biology. To infer causal relationships in zero-inflated count data, we propose a new zero-inflated Poisson Bayesian network (ZIPBN) model. We show that the proposed ZIPBN is identifiable with cross-sectional data. The proof is based on the well-known characterization of Markov equivalence class which is applicable to other distribution families. For causal structural learning, we introduce a fully Bayesian inference approach which exploits the parallel tempering Markov chain Monte Carlo algorithm to efficiently explore the multi-modal network space. We demonstrate the utility of the proposed ZIPBN in causal discoveries for zero-inflated count data by simulation studies with comparison to alternative Bayesian network methods. Additionally, real single-cell RNA-sequencing data with known causal relationships will be used to assess the capability of ZIPBN for discovering causal relationships in real-world problems.

In this paper, we propose a unified analysis of variants of distributed SGD with arbitrary compressions and delayed updates. Our framework is general enough to cover different variants of quantized SGD, Error-Compensated SGD (EC-SGD), and SGD with delayed updates (D-SGD). Via single theorem, we derive the complexity results for all the methods that fit our framework. For the existing methods, this theorem gives the best-known complexity results. Moreover, using our general scheme, we develop new variants of SGD that combine variance reduction or arbitrary sampling with error feedback and quantization and derive the convergence rates for these methods beating the state-of-the-art results. In order to illustrate the strength of our framework, we develop 16 new methods that fit this. In particular, we propose the first method called EC-SGD-DIANA that is based on error-feedback for biased compression operator and quantization of gradient differences and prove the convergence guarantees showing that EC-SGD-DIANA converges to the exact optimum asymptotically in expectation with constant learning rate for both convex and strongly convex objectives when workers compute full gradients of their loss functions. Moreover, for the case when the loss function of the worker has the form of finite sum, we modified the method and …

Solving optimization problems with unknown parameters often requires learning a predictive model to predict the values of the unknown parameters and then solving the problem using these values. Recent work has shown that including the optimization problem as a layer in the model training pipeline results in predictions of the unobserved parameters that lead to higher decision quality. Unfortunately, this process comes at a large computational cost because the optimization problem must be solved and differentiated through in each training iteration; furthermore, it may also sometimes fail to improve solution quality due to non-smoothness issues that arise when training through a complex optimization layer. To address these shortcomings, we learn a low-dimensional surrogate model of a large optimization problem by representing the feasible space in terms of meta-variables, each of which is a linear combination of the original variables. By training a low-dimensional surrogate model end-to-end, and jointly with the predictive model, we achieve: i) a large reduction in training and inference time; and ii) improved performance by focusing attention on the more important variables in the optimization and learning in a smoother space. Empirically, we demonstrate these improvements on a non-convex adversary modeling task, a submodular recommendation task and …

Deep learning models are increasingly popular in many machine learning applications where the training data may contain sensitive information. To provide formal and rigorous privacy guarantee, many learning systems now incorporate differential privacy by training their models with (differentially) private SGD. A key step in each private SGD update is gradient clipping that shrinks the gradient of an individual example whenever its l2 norm exceeds a certain threshold. We first demonstrate how gradient clipping can prevent SGD from converging to a stationary point. We then provide a theoretical analysis on private SGD with gradient clipping. Our analysis fully characterizes the clipping bias on the gradient norm, which can be upper bounded by the Wasserstein distance between the gradient distribution and a geometrically symmetric distribution. Our empirical evaluation further suggests that the gradient distributions along the trajectory of private SGD indeed exhibit such symmetric structure. Together, our results provide an explanation why private SGD with gradient clipping remains effective in practice despite its potential clipping bias. Finally, we develop a new perturbation-based technique that can provably correct the clipping bias even for instances with highly asymmetric gradient distributions.

As power management has become a primary concern in modern data centers, computing resources are being scaled dynamically to minimize energy consumption. We initiate the study of a variant of the classic online speed scaling problem, in which machine learning predictions about the future can be integrated naturally. Inspired by recent work on learning-augmented online algorithms, we propose an algorithm which incorporates predictions in a black-box manner and outperforms any online algorithm if the accuracy is high, yet maintains provable guarantees if the prediction is very inaccurate. We provide both theoretical and experimental evidence to support our claims.

To what extent are effectiveness estimates of nonpharmaceutical interventions (NPIs) against COVID-19 influenced by the assumptions our models make? To answer this question, we investigate 2 state-of-the-art NPI effectiveness models and propose 6 variants that make different structural assumptions. In particular, we investigate how well NPI effectiveness estimates generalise to unseen countries, and their sensitivity to unobserved factors. Models that account for noise in disease transmission compare favourably. We further evaluate how robust estimates are to different choices of epidemiological parameters and data. Focusing on models that assume transmission noise, we find that previously published results are remarkably robust across these variables. Finally, we mathematically ground the interpretation of NPI effectiveness estimates when certain common assumptions do not hold.

Probabilistic inference in pairwise Markov Random Fields (MRFs), i.e. computing the partition function or computing a MAP estimate of the variables, is a foundational problem in probabilistic graphical models. Semidefinite programming relaxations have long been a theoretically powerful tool for analyzing properties of probabilistic inference, but have not been practical owing to the high computational cost of typical solvers for solving the resulting SDPs. In this paper, we propose an efficient method for computing the partition function or MAP estimate in a pairwise MRF by instead exploiting a recently proposed coordinate-descent-based fast semidefinite solver. We also extend semidefinite relaxations from the typical binary MRF to the full multi-class setting, and develop a compact semidefinite relaxation that can again be solved efficiently using the solver. We show that the method substantially outperforms (both in terms of solution quality and speed) the existing state of the art in approximate inference, on benchmark problems drawn from previous work. We also show that our approach can scale to large MRF domains such as fully-connected pairwise CRF models used in computer vision.

Applying differentiable programming techniques and machine learning algorithms to foreign programs requires developers to either rewrite their code in a machine learning framework, or otherwise provide derivatives of the foreign code. This paper presents Enzyme, a high-performance automatic differentiation (AD) compiler plugin for the LLVM compiler framework capable of synthesizing gradients of statically analyzable programs expressed in the LLVM intermediate representation (IR). Enzyme synthesizes gradients for programs written in any language whose compiler targets LLVM IR including C, C++, Fortran, Julia, Rust, Swift, MLIR, etc., thereby providing native AD capabilities in these languages. Unlike traditional source-to-source and operator-overloading tools, Enzyme performs AD on optimized IR. On a machine-learning focused benchmark suite including Microsoft's ADBench, AD on optimized IR achieves a geometric mean speedup of 4.2 times over AD on IR before optimization allowing Enzyme to achieve state-of-the-art performance. Packaging Enzyme for PyTorch and TensorFlow provides convenient access to gradients of foreign code with state-of-the-art performance, enabling foreign code to be directly incorporated into existing machine learning workflows.

Current deep neural networks can achieve remarkable performance on a single task. However, when the deep neural network is continually trained on a sequence of tasks, it seems to gradually forget the previous learned knowledge. This phenomenon is referred to as catastrophic forgetting and motivates the field called lifelong learning. Recently, episodic memory based approaches such as GEM and A-GEM have shown remarkable performance. In this paper, we provide the first unified view of episodic memory based approaches from an optimization's perspective. This view leads to two improved schemes for episodic memory based lifelong learning, called MEGA-\rom{1} and MEGA-\rom{2}. MEGA-\rom{1} and MEGA-\rom{2} modulate the balance between old tasks and the new task by integrating the current gradient with the gradient computed on the episodic memory. Notably, we show that GEM and A-GEM are degenerate cases of MEGA-\rom{1} and MEGA-\rom{2} which consistently put the same emphasis on the current task, regardless of how the loss changes over time. Our proposed schemes address this issue by using novel loss-balancing updating rules, which drastically improve the performance over GEM and A-GEM. Extensive experimental results show that the proposed schemes significantly advance the state-of-the-art on four commonly used lifelong learning benchmarks, reducing the error …

In crowd counting, each training image contains multiple people, where each person is annotated by a dot. Existing crowd counting methods need to use a Gaussian to smooth each annotated dot or to estimate the likelihood of every pixel given the annotated point. In this paper, we show that imposing Gaussians to annotations hurts generalization performance. Instead, we propose to use Distribution Matching for crowd COUNTing (DM-Count). In DM-Count, we use Optimal Transport (OT) to measure the similarity between the normalized predicted density map and the normalized ground truth density map. To stabilize OT computation, we include a Total Variation loss in our model. We show that the generalization error bound of DM-Count is tighter than that of the Gaussian smoothed methods. In terms of Mean Absolute Error, DM-Count outperforms the previous state-of-the-art methods by a large margin on two large-scale counting datasets, UCF-QNRF and NWPU, and achieves the state-of-the-art results on the ShanghaiTech and UCF-CC50 datasets. DM-Count reduced the error of the state-of-the-art published result by approximately 16%. Code is available at https://github.com/cvlab-stonybrook/DM-Count.

Texture synthesis models are important tools for understanding visual processing. In particular, statistical approaches based on neurally relevant features have been instrumental in understanding aspects of visual perception and of neural coding. New deep learning-based approaches further improve the quality of synthetic textures. Yet, it is still unclear why deep texture synthesis performs so well, and applications of this new framework to probe visual perception are scarce. Here, we show that distributions of deep convolutional neural network (CNN) activations of a texture are well described by elliptical distributions and therefore, following optimal transport theory, constraining their mean and covariance is sufficient to generate new texture samples. Then, we propose the natural geodesics (ie the shortest path between two points) arising with the optimal transport metric to interpolate between arbitrary textures. Compared to other CNN-based approaches, our interpolation method appears to match more closely the geometry of texture perception, and our mathematical framework is better suited to study its statistical nature. We apply our method by measuring the perceptual scale associated to the interpolation parameter in human observers, and the neural sensitivity of different areas of visual cortex in macaque monkeys.

We propose novel algorithms with first- and second-order regret bounds for adversarial linear bandits. These regret bounds imply that our algorithms perform well when there is an action achieving a small cumulative loss or the loss has a small variance. In addition, we need only assumptions weaker than those of existing algorithms; our algorithms work on discrete action sets as well as continuous ones without a priori knowledge about losses, and they run efficiently if a linear optimization oracle for the action set is available. These results are obtained by combining optimistic online optimization, continuous multiplicative weight update methods, and a novel technique that we refer to as distribution truncation. We also show that the regret bounds of our algorithms are tight up to polylogarithmic factors.

Multivariate time-series forecasting plays a crucial role in many real-world applications. It is a challenging problem as one needs to consider both intra-series temporal correlations and inter-series correlations simultaneously. Recently, there have been multiple works trying to capture both correlations, but most, if not all of them only capture temporal correlations in the time domain and resort to pre-defined priors as inter-series relationships.

In this paper, we propose Spectral Temporal Graph Neural Network (StemGNN) to further improve the accuracy of multivariate time-series forecasting. StemGNN captures inter-series correlations and temporal dependencies jointly in the spectral domain. It combines Graph Fourier Transform (GFT) which models inter-series correlations and Discrete Fourier Transform (DFT) which models temporal dependencies in an end-to-end framework. After passing through GFT and DFT, the spectral representations hold clear patterns and can be predicted effectively by convolution and sequential learning modules. Moreover, StemGNN learns inter-series correlations automatically from the data without using pre-defined priors. We conduct extensive experiments on ten real-world datasets to demonstrate the effectiveness of StemGNN.

Thanks to graph neural networks (GNNs), semi-supervised node classification has shown the state-of-the-art performance in graph data. However, GNNs have not considered different types of uncertainties associated with class probabilities to minimize risk of increasing misclassification under uncertainty in real life. In this work, we propose a multi-source uncertainty framework using a GNN that reflects various types of predictive uncertainties in both deep learning and belief/evidence theory domains for node classification predictions. By collecting evidence from the given labels of training nodes, the Graph-based Kernel Dirichlet distribution Estimation (GKDE) method is designed for accurately predicting node-level Dirichlet distributions and detecting out-of-distribution (OOD) nodes. We validated the outperformance of our proposed model compared to the state-of-the-art counterparts in terms of misclassification detection and OOD detection based on six real network datasets. We found that dissonance-based detection yielded the best results on misclassification detection while vacuity-based detection was the best for OOD detection. To clarify the reasons behind the results, we provided the theoretical proof that explains the relationships between different types of uncertainties considered in this work.

Zero-shot semantic segmentation aims to recognize the semantics of pixels from unseen categories with zero training samples. Previous practice [1] proposed to train the classifiers for unseen categories using the visual features generated from semantic word embeddings. However, the generator is merely learned on the seen categories while no constraint is applied to the unseen categories, leading to poor generalization ability. In this work, we propose a Consistent Structural Relation Learning (CSRL) approach to constrain the generating of unseen visual features by exploiting the structural relations between seen and unseen categories. We observe that different categories are usually with similar relations in either semantic word embedding space or visual feature space. This observation motivates us to harness the similarity of category-level relations on the semantic word embedding space to learn a better visual feature generator. Concretely, by exploring the pair-wise and list-wise structures, we impose the relations of generated visual features to be consistent with their counterparts in the semantic word embedding space. In this way, the relations between seen and unseen categories will be transferred to implicitly constrain the generator to produce relation-consistent unseen visual features. We conduct extensive experiments on Pascal-VOC and Pascal-Context benchmarks. The proposed CSRL significantly …

Under distribution shift (DS) where the training data distribution differs from the test one, a powerful technique is importance weighting (IW) which handles DS in two separate steps: weight estimation (WE) estimates the test-over-training density ratio and weighted classification (WC) trains the classifier from weighted training data. However, IW cannot work well on complex data, since WE is incompatible with deep learning. In this paper, we rethink IW and theoretically show it suffers from a circular dependency: we need not only WE for WC, but also WC for WE where a trained deep classifier is used as the feature extractor (FE). To cut off the dependency, we try to pretrain FE from unweighted training data, which leads to biased FE. To overcome the bias, we propose an end-to-end solution dynamic IW that iterates between WE and WC and combines them in a seamless manner, and hence our WE can also enjoy deep networks and stochastic optimizers indirectly. Experiments with two representative types of DS on three popular datasets show that our dynamic IW compares favorably with state-of-the-art methods.

We propose CaSPR, a method to learn object-centric Canonical Spatiotemporal Point Cloud Representations of dynamically moving or evolving objects. Our goal is to enable information aggregation over time and the interrogation of object state at any spatiotemporal neighborhood in the past, observed or not. Different from previous work, CaSPR learns representations that support spacetime continuity, are robust to variable and irregularly spacetime-sampled point clouds, and generalize to unseen object instances. Our approach divides the problem into two subtasks. First, we explicitly encode time by mapping an input point cloud sequence to a spatiotemporally-canonicalized object space. We then leverage this canonicalization to learn a spatiotemporal latent representation using neural ordinary differential equations and a generative model of dynamically evolving shapes using continuous normalizing flows. We demonstrate the effectiveness of our method on several applications including shape reconstruction, camera pose estimation, continuous spatiotemporal sequence reconstruction, and correspondence estimation from irregularly or intermittently sampled observations.

Many real-world problems, including multi-speaker text-to-speech synthesis, can greatly benefit from the ability to meta-learn large models with only a few task- specific components. Updating only these task-specific modules then allows the model to be adapted to low-data tasks for as many steps as necessary without risking overfitting. Unfortunately, existing meta-learning methods either do not scale to long adaptation or else rely on handcrafted task-specific architectures. Here, we propose a meta-learning approach that obviates the need for this often sub-optimal hand-selection. In particular, we develop general techniques based on Bayesian shrinkage to automatically discover and learn both task-specific and general reusable modules. Empirically, we demonstrate that our method discovers a small set of meaningful task-specific modules and outperforms existing meta- learning approaches in domains like few-shot text-to-speech that have little task data and long adaptation horizons. We also show that existing meta-learning methods including MAML, iMAML, and Reptile emerge as special cases of our method.

We present ShapeFlow, a flow-based model for learning a deformation space for entire classes of 3D shapes with large intra-class variations. ShapeFlow allows learning a multi-template deformation space that is agnostic to shape topology, yet preserves fine geometric details. Different from a generative space where a latent vector is directly decoded into a shape, a deformation space decodes a vector into a continuous flow that can advect a source shape towards a target. Such a space naturally allows the disentanglement of geometric style (coming from the source) and structural pose (conforming to the target). We parametrize the deformation between geometries as a learned continuous flow field via a neural network and show that such deformations can be guaranteed to have desirable properties, such as bijectivity, freedom from self-intersections, or volume preservation. We illustrate the effectiveness of this learned deformation space for various downstream applications, including shape generation via deformation, geometric style transfer, unsupervised learning of a consistent parameterization for entire classes of shapes, and shape interpolation.

This work studies the problem of learning episodic Markov Decision Processes with known transition and bandit feedback. We develop the first algorithm with a ``best-of-both-worlds'' guarantee: it achieves O(log T) regret when the losses are stochastic, and simultaneously enjoys worst-case robustness with \tilde{O}(\sqrt{T}) regret even when the losses are adversarial, where T is the number of episodes. More generally, it achieves \tilde{O}(\sqrt{C}) regret in an intermediate setting where the losses are corrupted by a total amount of C. Our algorithm is based on the Follow-the-Regularized-Leader method from Zimin and Neu (2013), with a novel hybrid regularizer inspired by recent works of Zimmert et al. (2019a, 2019b) for the special case of multi-armed bandits. Crucially, our regularizer admits a non-diagonal Hessian with a highly complicated inverse. Analyzing such a regularizer and deriving a particular self-bounding regret guarantee is our key technical contribution and might be of independent interest.

Meshes are important representations of physical 3D entities in the virtual world. Applications like rendering, simulations and 3D printing require meshes to be manifold so that they can interact with the world like the real objects they represent. Prior methods generate meshes with great geometric accuracy but poor manifoldness. In this work, we propose NeuralMeshFlow (NMF) to generate two-manifold meshes for genus-0 shapes. Specifically, NMF is a shape auto-encoder consisting of several Neural Ordinary Differential Equation (NODE)(1) blocks that learn accurate mesh geometry by progressively deforming a spherical mesh. Training NMF is simpler compared to state-of-the-art methods since it does not require any explicit mesh-based regularization. Our experiments demonstrate that NMF facilitates several applications such as single-view mesh reconstruction, global shape parameterization, texture mapping, shape deformation and correspondence. Importantly, we demonstrate that manifold meshes generated using NMF are better-suited for physically-based rendering and simulation compared to prior works.

We introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of statistical physics simulation environments as well as interaction potentials and neural networks that can be integrated into these environments without writing any additional code. Since the simulations themselves are differentiable functions, entire trajectories can be differentiated to perform meta-optimization. These features are built on primitive operations, such as spatial partitioning, that allow simulations to scale to hundreds-of-thousands of particles on a single GPU. These primitives are flexible enough that they can be used to scale up workloads outside of molecular dynamics. We present several examples that highlight the features of JAX MD including: integration of graph neural networks into traditional simulations, meta-optimization through minimization of particle packings, and a multi-agent flocking simulation. JAX MD is available at www.github.com/google/jax-md.

Standard Convolutional Neural Networks (CNNs) designed for computer vision tasks tend to have large intermediate activation maps. These require large working memory and are thus unsuitable for deployment on resource-constrained devices typically used for inference on the edge. Aggressively downsampling the images via pooling or strided convolutions can address the problem but leads to a significant decrease in accuracy due to gross aggregation of the feature map by standard pooling operators. In this paper, we introduce RNNPool, a novel pooling operator based on Recurrent Neural Networks (RNNs), that efficiently aggregates features over large patches of an image and rapidly downsamples activation maps. Empirical evaluation indicates that an RNNPool layer can effectively replace multiple blocks in a variety of architectures such as MobileNets, DenseNet when applied to standard vision tasks like image classification and face detection. That is, RNNPool can significantly decrease computational complexity and peak memory usage for inference while retaining comparable accuracy. We use RNNPool with the standard S3FD architecture to construct a face detection method that achieves state-of-the-art MAP for tiny ARM Cortex-M4 class microcontrollers with under 256 KB of RAM. Code is released at https://github.com/Microsoft/EdgeML.

The task of vision-and-language navigation (VLN) requires an agent to follow text instructions to find its way through simulated household environments. A prominent challenge is to train an agent capable of generalising to new environments at test time, rather than one that simply memorises trajectories and visual details observed during training. We propose a new learning strategy that learns both from observations and generated counterfactual environments. We describe an effective algorithm to generate counterfactual observations on the fly for VLN, as linear combinations of existing environments. Simultaneously, we encourage the agent's actions to remain stable between original and counterfactual environments through our novel training objective-effectively removing the spurious features that otherwise bias the agent. Our experiments show that this technique provides significant improvements in generalisation on benchmarks for Room-to-Room navigation and Embodied Question Answering.

We study symmetric spiked matrix models with respect to a general class of noise distributions. Given a rank-1 deformation of a random noise matrix, whose entries are independently distributed with zero mean and unit variance, the goal is to estimate the rank-1 part. For the case of Gaussian noise, the top eigenvector of the given matrix is a widely-studied estimator known to achieve optimal statistical guarantees, e.g., in the sense of the celebrated BBP phase transition. However, this estimator can fail completely for heavy-tailed noise.

In this work, we exhibit an estimator that works for heavy-tailed noise up to the BBP threshold that is optimal even for Gaussian noise. We give a non-asymptotic analysis of our estimator which relies only on the variance of each entry remaining constant as the size of the matrix grows: higher moments may grow arbitrarily fast or even fail to exist. Previously, it was only known how to achieve these guarantees if higher-order moments of the noises are bounded by a constant independent of the size of the matrix.

Our estimator can be evaluated in polynomial time by counting self-avoiding walks via a color coding technique. Moreover, we extend our estimator to spiked tensor models …

In self-supervised learning, a system is tasked with achieving a surrogate objective by defining alternative targets on a set of unlabeled data. The aim is to build useful representations that can be used in downstream tasks, without costly manual annotation. In this work, we propose a novel self-supervised formulation of relational reasoning that allows a learner to bootstrap a signal from information implicit in unlabeled data. Training a relation head to discriminate how entities relate to themselves (intra-reasoning) and other entities (inter-reasoning), results in rich and descriptive representations in the underlying neural network backbone, which can be used in downstream tasks such as classification and image retrieval. We evaluate the proposed method following a rigorous experimental procedure, using standard datasets, protocols, and backbones. Self-supervised relational reasoning outperforms the best competitor in all conditions by an average 14% in accuracy, and the most recent state-of-the-art model by 3%. We link the effectiveness of the method to the maximization of a Bernoulli log-likelihood, which can be considered as a proxy for maximizing the mutual information, resulting in a more efficient objective with respect to the commonly used contrastive losses.

Graph-based neural network models are producing strong results in a number of domains, in part because graphs provide flexibility to encode domain knowledge in the form of relational structure (edges) between nodes in the graph. In practice, edges are used both to represent intrinsic structure (e.g., abstract syntax trees of programs) and more abstract relations that aid reasoning for a downstream task (e.g., results of relevant program analyses). In this work, we study the problem of learning to derive abstract relations from the intrinsic graph structure. Motivated by their power in program analyses, we consider relations defined by paths on the base graph accepted by a finite-state automaton. We show how to learn these relations end-to-end by relaxing the problem into learning finite-state automata policies on a graph-based POMDP and then training these policies using implicit differentiation. The result is a differentiable Graph Finite-State Automaton (GFSA) layer that adds a new edge type (expressed as a weighted adjacency matrix) to a base graph. We demonstrate that this layer can find shortcuts in grid-world graphs and reproduce simple static analyses on Python programs. Additionally, we combine the GFSA layer with a larger graph-based model trained end-to-end on the variable misuse program …

Determinantal point processes (DPPs) are a useful probabilistic model for selecting a small diverse subset out of a large collection of items, with applications in summarization, recommendation, stochastic optimization, experimental design and more. Given a kernel function and a subset size k, our goal is to sample k out of n items with probability proportional to the determinant of the kernel matrix induced by the subset (a.k.a. k-DPP). Existing k-DPP sampling algorithms require an expensive preprocessing step which involves multiple passes over all n items, making it infeasible for large datasets. A naïve heuristic addressing this problem is to uniformly subsample a fraction of the data and perform k-DPP sampling only on those items, however this method offers no guarantee that the produced sample will even approximately resemble the target distribution over the original dataset. In this paper, we develop alpha-DPP, an algorithm which adaptively builds a sufficiently large uniform sample of data that is then used to efficiently generate a smaller set of k items, while ensuring that this set is drawn exactly from the target distribution defined on all n items. We show empirically that our algorithm produces a k-DPP sample after observing only a small fraction of …

Primate vision depends on recurrent processing for reliable perception. A growing body of literature also suggests that recurrent connections improve the learning efficiency and generalization of vision models on classic computer vision challenges. Why then, are current large-scale challenges dominated by feedforward networks? We posit that the effectiveness of recurrent vision models is bottlenecked by the standard algorithm used for training them, "back-propagation through time" (BPTT), which has O(N) memory-complexity for training an N step model. Thus, recurrent vision model design is bounded by memory constraints, forcing a choice between rivaling the enormous capacity of leading feedforward models or trying to compensate for this deficit through granular and complex dynamics. Here, we develop a new learning algorithm, "contractor recurrent back-propagation" (C-RBP), which alleviates these issues by achieving constant O(1) memory-complexity with steps of recurrent processing. We demonstrate that recurrent vision models trained with C-RBP can detect long-range spatial dependencies in a synthetic contour tracing task that BPTT-trained models cannot. We further show that recurrent vision models trained with C-RBP to solve the large-scale Panoptic Segmentation MS-COCO challenge outperform the leading feedforward approach, with fewer free parameters. C-RBP is a general-purpose learning algorithm for any application that can benefit from expansive …

Uniform stability is a notion of algorithmic stability that bounds the worst case change in the model output by the algorithm when a single data point in the dataset is replaced. An influential work of Hardt et al. [2016] provides strong upper bounds on the uniform stability of the stochastic gradient descent (SGD) algorithm on sufficiently smooth convex losses. These results led to important progress in understanding of the generalization properties of SGD and several applications to differentially private convex optimization for smooth losses.

Our work is the first to address uniform stability of SGD on nonsmooth convex losses. Specifically, we provide sharp upper and lower bounds for several forms of SGD and full-batch GD on arbitrary Lipschitz nonsmooth convex losses. Our lower bounds show that, in the nonsmooth case, (S)GD can be inherently less stable than in the smooth case. On the other hand, our upper bounds show that (S)GD is sufficiently stable for deriving new and useful bounds on generalization error. Most notably, we obtain the first dimension-independent generalization bounds for multi-pass SGD in the nonsmooth case. In addition, our bound allow us to derive a new algorithm for differentially private nonsmooth stochastic convex optimization with optimal excess …

We consider the problem of controlling a known linear dynamical system under stochastic noise, adversarially chosen costs, and bandit feedback. Unlike the full feedback setting where the entire cost function is revealed after each decision, here only the cost incurred by the learner is observed. We present a new and efficient algorithm that, for strongly convex and smooth costs, obtains regret that grows with the square root of the time horizon T. We also give extensions of this result to general convex, possibly non-smooth costs, and to non-stochastic system noise. A key component of our algorithm is a new technique for addressing bandit optimization of loss functions with memory.

Ensembles of deep neural networks are known to achieve state-of-the-art performance in uncertainty estimation and lead to accuracy improvement. In this work, we focus on a classification problem and investigate the behavior of both non-calibrated and calibrated negative log-likelihood (CNLL) of a deep ensemble as a function of the ensemble size and the member network size. We indicate the conditions under which CNLL follows a power law w. r. t. ensemble size or member network size, and analyze the dynamics of the parameters of the discovered power laws. Our important practical finding is that one large network may perform worse than an ensemble of several medium-size networks with the same total number of parameters (we call this ensemble a memory split). Using the detected power law-like dependencies, we can predict (1) the possible gain from the ensembling of networks with given structure, (2) the optimal memory split given a memory budget, based on a relatively small number of trained networks.

Learning object-centric representations of complex scenes is a promising step towards enabling efficient abstract reasoning from low-level perceptual features. Yet, most deep learning approaches learn distributed representations that do not capture the compositional properties of natural scenes. In this paper, we present the Slot Attention module, an architectural component that interfaces with perceptual representations such as the output of a convolutional neural network and produces a set of task-dependent abstract representations which we call slots. These slots are exchangeable and can bind to any object in the input by specializing through a competitive procedure over multiple rounds of attention. We empirically demonstrate that Slot Attention can extract object-centric representations that enable generalization to unseen compositions when trained on unsupervised object discovery and supervised property prediction tasks.

The current dominant paradigm in sensorimotor control, whether imitation or reinforcement learning, is to train policies directly in raw action spaces such as torque, joint angle, or end-effector position. This forces the agent to make decision at each point in training, and hence, limits the scalability to continuous, high-dimensional, and long-horizon tasks. In contrast, research in classical robotics has, for a long time, exploited dynamical systems as a policy representation to learn robot behaviors via demonstrations. These techniques, however, lack the flexibility and generalizability provided by deep learning or deep reinforcement learning and have remained under-explored in such settings. In this work, we begin to close this gap and embed dynamics structure into deep neural network-based policies by reparameterizing action spaces with differential equations. We propose Neural Dynamic Policies (NPDs) that make predictions in trajectory distribution space as opposed to prior policy learning methods where action represents the raw control space. The embedded structure allows us to perform end-to-end policy learning under both reinforcement and imitation learning setups. We show that NDPs achieve better or comparable performance to state-of-the-art approaches on many robotic control tasks using both reward-based training and demonstrations. Project video and code are available at: https://shikharbahl.github.io/neural-dynamic-policies/.

A soft-max function has two main efficiency measures: (1) approximation - which corresponds to how well it approximates the maximum function, (2) smoothness - which shows how sensitive it is to changes of its input. Our goal is to identify the optimal approximation-smoothness tradeoffs for different measures of approximation and smoothness. This leads to novel soft-max functions, each of which is optimal for a different application. The most commonly used soft-max function, called exponential mechanism, has optimal tradeoff between approximation measured in terms of expected additive approximation and smoothness measured with respect to Renyi Divergence. We introduce a soft-max function, called piece-wise linear soft-max, with optimal tradeoff between approximation, measured in terms of worst-case additive approximation and smoothness, measured with respect to l_q-norm. The worst-case approximation guarantee of the piece-wise linear mechanism enforces sparsity in the output of our soft-max function, a property that is known to be important in Machine Learning applications Martins et al. 16, Laha et al. 18 and is not satisfied by the exponential mechanism. Moreover, the l_q-smoothness is suitable for applications in Mechanism Design and Game Theory where the piece-wise linear mechanism outperforms the exponential mechanism. Finally, we investigate another soft-max function, called power mechanism, …

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the actual task the GNN is solving. In absence of reliable domain expertise, one might resort to inferring the latent graph structure, which is often difficult due to the vast search space of possible graphs. Here we introduce Pointer Graph Networks (PGNs) which augment sets or graphs with additional inferred edges for improved model generalisation ability. PGNs allow each node to dynamically point to another node, followed by message passing over these pointers. The sparsity of this adaptable graph structure makes learning tractable while still being sufficiently expressive to simulate complex algorithms. Critically, the pointing mechanism is directly supervised to model long-term sequences of operations on classical data structures, incorporating useful structural inductive biases from theoretical computer science. Qualitatively, we demonstrate that PGNs can learn parallelisable variants of pointer-based data structures, namely disjoint set unions and link/cut trees. PGNs generalise out-of-distribution to 5x larger test inputs on dynamic graph connectivity tasks, outperforming unrestricted GNNs and Deep Sets.

Linear models have shown great effectiveness and flexibility in many fields such as machine learning, signal processing and statistics. They can represent rich spaces of functions while preserving the convexity of the optimization problems where they are used, and are simple to evaluate, differentiate and integrate. However, for modeling non-negative functions, which are crucial for unsupervised learning, density estimation, or non-parametric Bayesian methods, linear models are not applicable directly. Moreover, current state-of-the-art models like generalized linear models either lead to non-convex optimization problems, or cannot be easily integrated. In this paper we provide the first model for non-negative functions which benefits from the same good properties of linear models. In particular, we prove that it admits a representer theorem and provide an efficient dual formulation for convex problems. We study its representation power, showing that the resulting space of functions is strictly richer than that of generalized linear models. Finally we extend the model and the theoretical results to functions with outputs in convex cones. The paper is complemented by an experimental evaluation of the model showing its effectiveness in terms of formulation, algorithmic derivation and practical results on the problems of density estimation, regression with heteroscedastic errors, and multiple …

The brain modifies its synaptic strengths during learning in order to better adapt to its environment. However, the underlying plasticity rules that govern learning are unknown. Many proposals have been suggested, including Hebbian mechanisms, explicit error backpropagation, and a variety of alternatives. It is an open question as to what specific experimental measurements would need to be made to determine whether any given learning rule is operative in a real biological system. In this work, we take a "virtual experimental" approach to this problem. Simulating idealized neuroscience experiments with artificial neural networks, we generate a large-scale dataset of learning trajectories of aggregate statistics measured in a variety of neural network architectures, loss functions, learning rule hyperparameters, and parameter initializations. We then take a discriminative approach, training linear and simple non-linear classifiers to identify learning rules from features based on these observables. We show that different classes of learning rules can be separated solely on the basis of aggregate statistics of the weights, activations, or instantaneous layer-wise activity changes, and that these results generalize to limited access to the trajectory and held-out architectures and learning curricula. We identify the statistics of each observable that are most relevant for rule identification, finding …

We study three notions of uncertainty quantification---calibration, confidence intervals and prediction sets---for binary classification in the distribution-free setting, that is without making any distributional assumptions on the data. With a focus towards calibration, we establish a 'tripod' of theorems that connect these three notions for score-based classifiers. A direct implication is that distribution-free calibration is only possible, even asymptotically, using a scoring function whose level sets partition the feature space into at most countably many sets. Parametric calibration schemes such as variants of Platt scaling do not satisfy this requirement, while nonparametric schemes based on binning do. To close the loop, we derive distribution-free confidence intervals for binned probabilities for both fixed-width and uniform-mass binning. As a consequence of our 'tripod' theorems, these confidence intervals for binned probabilities lead to distribution-free calibration. We also derive extensions to settings with streaming data and covariate shift.

Arguably, the two most popular accelerated or momentum-based optimization methods are Nesterov's accelerated gradient and Polyaks's heavy ball, both corresponding to different discretizations of a particular second order differential equation with a friction term. Such connections with continuous-time dynamical systems have been instrumental in demystifying acceleration phenomena in optimization. Here we study structure-preserving discretizations for a certain class of dissipative (conformal) Hamiltonian systems, allowing us to analyze the symplectic structure of both Nesterov and heavy ball, besides providing several new insights into these methods. Moreover, we propose a new algorithm based on a dissipative relativistic system that normalizes the momentum and may result in more stable/faster optimization. Importantly, such a method generalizes both Nesterov and heavy ball, each being recovered as distinct limiting cases, and has potential advantages at no additional cost.

Generalized linear models are one of the most efficient paradigms for predicting the correlated stochastic activity of neuronal networks in response to external stimuli, with applications in many brain areas. However, when dealing with complex stimuli, the inferred coupling parameters often do not generalise across different stimulus statistics, leading to degraded performance and blowup instabilities. Here, we develop a two-step inference strategy that allows us to train robust generalised linear models of interacting neurons, by explicitly separating the effects of correlations in the stimulus from network interactions in each training step. Applying this approach to the responses of retinal ganglion cells to complex visual stimuli, we show that, compared to classical methods, the models trained in this way exhibit improved performance, are more stable, yield robust interaction networks, and generalise well across complex visual statistics. The method can be extended to deep convolutional neural networks, leading to models with high predictive accuracy for both the neuron firing rates and their correlations.

We propose a general physics-based deep learning architecture for wave-based imaging problems. A key difficulty in imaging problems with a varying background wave speed is that the medium ``bends'' the waves differently depending on their position and direction. This space-bending geometry makes the equivariance to translations of convolutional networks an undesired inductive bias. We build an interpretable neural architecture inspired by Fourier integral operators (FIOs) which approximate the wave physics. FIOs model a wide range of imaging modalities, from seismology and radar to Doppler and ultrasound. We focus on learning the geometry of wave propagation captured by FIOs, which is implicit in the data, via a loss based on optimal transport. The proposed FIONet performs significantly better than the usual baselines on a number of imaging inverse problems, especially in out-of-distribution tests.

Density-ratio estimation via classification is a cornerstone of unsupervised learning. It has provided the foundation for state-of-the-art methods in representation learning and generative modelling, with the number of use-cases continuing to proliferate. However, it suffers from a critical limitation: it fails to accurately estimate ratios p/q for which the two densities differ significantly. Empirically, we find this occurs whenever the KL divergence between p and q exceeds tens of nats. To resolve this limitation, we introduce a new framework, telescoping density-ratio estimation (TRE), that enables the estimation of ratios between highly dissimilar densities in high-dimensional spaces. Our experiments demonstrate that TRE can yield substantial improvements over existing single-ratio methods for mutual information estimation, representation learning and energy-based modelling.

Exploration is a key problem in reinforcement learning, since agents can only learn from data they acquire in the environment. With that in mind, maintaining a population of agents is an attractive method, as it allows data be collected with a diverse set of behaviors. This behavioral diversity is often boosted via multi-objective loss functions. However, those approaches typically leverage mean field updates based on pairwise distances, which makes them susceptible to cycling behaviors and increased redundancy. In addition, explicitly boosting diversity often has a detrimental impact on optimizing already fruitful behaviors for rewards. As such, the reward-diversity trade off typically relies on heuristics. Finally, such methods require behavioral representations, often handcrafted and domain specific. In this paper, we introduce an approach to optimize all members of a population simultaneously. Rather than using pairwise distance, we measure the volume of the entire population in a behavioral manifold, defined by task-agnostic behavioral embeddings. In addition, our algorithm Diversity via Determinants (DvD), adapts the degree of diversity during training using online learning techniques. We introduce both evolutionary and gradient-based instantiations of DvD and show they effectively improve exploration without reducing performance when better exploration is not required.

Graph convolution networks (GCNs) have become effective models for graph classification. Similar to many deep networks, GCNs are vulnerable to adversarial attacks on graph topology and node attributes. Recently, a number of effective attack and defense algorithms have been developed, but certificates of robustness against \emph{topological perturbations} are currently available only for PageRank and label/feature propagation, while none has been designed for GCNs. We propose the first algorithm for certifying the robustness of GCNs to topological attacks in the application of \emph{graph classification}. Our method is based on Lagrange dualization and convex envelope, which result in tight approximation bounds that are efficiently computable by dynamic programming. When used in conjunction with robust training, it allows an increased number of graphs to be certified as robust.

Many learning algorithms, such as stochastic gradient descent, are affected by the order in which training examples are used. It is often observed that sampling the training examples without-replacement, also known as random reshuffling, causes learning algorithms to converge faster. We give a counterexample to the Operator Inequality of Noncommutative Arithmetic and Geometric Means, a longstanding conjecture that relates to the performance of random reshuffling in learning algorithms (Recht and Ré, "Toward a noncommutative arithmetic-geometric mean inequality: conjectures, case-studies, and consequences," COLT 2012). We use this to give an example of a learning task and algorithm for which with-replacement random sampling actually outperforms random reshuffling.

Adversarial Imitation Learning alternates between learning a discriminator -- which tells apart expert's demonstrations from generated ones -- and a generator's policy to produce trajectories that can fool this discriminator. This alternated optimization is known to be delicate in practice since it compounds unstable adversarial training with brittle and sample-inefficient reinforcement learning. We propose to remove the burden of the policy optimization steps by leveraging a novel discriminator formulation. Specifically, our discriminator is explicitly conditioned on two policies: the one from the previous generator's iteration and a learnable policy. When optimized, this discriminator directly learns the optimal generator's policy. Consequently, our discriminator's update solves the generator's optimization problem for free: learning a policy that imitates the expert does not require an additional optimization loop. This formulation effectively cuts by half the implementation and computational burden of Adversarial Imitation Learning algorithms by removing the Reinforcement Learning phase altogether. We show on a variety of tasks that our simpler approach is competitive to prevalent Imitation Learning methods.

We propose the use of hyperedge replacement graph grammars for factor graphs, or actor graph grammars (FGGs) for short. FGGs generate sets of factor graphs and can describe a more general class of models than plate notation, dynamic graphical models, case-factor diagrams, and sum-product networks can. Moreover, inference can be done on FGGs without enumerating all the generated factor graphs. For finite variable domains (but possibly infinite sets of graphs), a generalization of variable elimination to FGGs allows exact and tractable inference in many situations. For finite sets of graphs (but possibly infinite variable domains), a FGG can be converted to a single factor graph amenable to standard inference techniques.

Group studies involving large cohorts of subjects are important to draw general conclusions about brain functional organization. However, the aggregation of data coming from multiple subjects is challenging, since it requires accounting for large variability in anatomy, functional topography and stimulus response across individuals. Data modeling is especially hard for ecologically relevant conditions such as movie watching, where the experimental setup does not imply well-defined cognitive operations. We propose a novel MultiView Independent Component Analysis (ICA) model for group studies, where data from each subject are modeled as a linear combination of shared independent sources plus noise. Contrary to most group-ICA procedures, the likelihood of the model is available in closed form. We develop an alternate quasi-Newton method for maximizing the likelihood, which is robust and converges quickly. We demonstrate the usefulness of our approach first on fMRI data, where our model demonstrates improved sensitivity in identifying common sources among subjects. Moreover, the sources recovered by our model exhibit lower between-sessions variability than other methods. On magnetoencephalography (MEG) data, our method yields more accurate source localization on phantom data. Applied on 200 subjects from the Cam-CAN dataset, it reveals a clear sequence of evoked activity in sensor and source space.

Weighted model integration (WMI) is a framework to perform advanced probabilistic inference on hybrid domains, i.e., on distributions over mixed continuous-discrete random variables and in presence of complex logical and arithmetic constraints. In this work, we advance the WMI framework on both the theoretical and algorithmic side. First, we exactly trace the boundaries of tractability for WMI inference by proving that to be amenable to exact and efficient inference a WMI problem has to posses a tree-shaped structure with logarithmic diameter. While this result deepens our theoretical understanding of WMI it hinders the practical applicability of exact WMI solvers to real-world problems. To overcome this, we propose the first approximate WMI solver that does not resort to sampling, but performs exact inference on one approximate models. Our solution performs message passing in a relaxed problem structure iteratively to recover certain lost dependencies and, as our experiments suggest, is competitive with other SOTA WMI solvers.

Modern neural networks are often regarded as complex black-box functions whose behavior is difficult to understand owing to their nonlinear dependence on the data and the nonconvexity in their loss landscapes. In this work, we show that these common perceptions can be completely false in the early phase of learning. In particular, we formally prove that, for a class of well-behaved input distributions, the early-time learning dynamics of a two-layer fully-connected neural network can be mimicked by training a simple linear model on the inputs. We additionally argue that this surprising simplicity can persist in networks with more layers and with convolutional architecture, which we verify empirically. Key to our analysis is to bound the spectral norm of the difference between the Neural Tangent Kernel (NTK) and an affine transform of the data kernel; however, unlike many previous results utilizing the NTK, we do not require the network to have disproportionately large width, and the network is allowed to escape the kernel regime later in training.

Metropolis-Hastings (MH) is a commonly-used MCMC algorithm, but it can be intractable on large datasets due to requiring computations over the whole dataset. In this paper, we study \emph{minibatch MH} methods, which instead use subsamples to enable scaling. We observe that most existing minibatch MH methods are inexact (i.e. they may change the target distribution), and show that this inexactness can cause arbitrarily large errors in inference. We propose a new exact minibatch MH method, \emph{TunaMH}, which exposes a tunable trade-off between its minibatch size and its theoretically guaranteed convergence rate. We prove a lower bound on the batch size that any minibatch MH method \emph{must} use to retain exactness while guaranteeing fast convergence---the first such bound for minibatch MH---and show TunaMH is asymptotically optimal in terms of the batch size. Empirically, we show TunaMH outperforms other exact minibatch MH methods on robust linear regression, truncated Gaussian mixtures, and logistic regression.

In neural networks with binary activations and or binary weights the training by gradient descent is complicated as the model has piecewise constant response. We consider stochastic binary networks, obtained by adding noises in front of activations. The expected model response becomes a smooth function of parameters, its gradient is well defined but it is challenging to estimate it accurately. We propose a new method for this estimation problem combining sampling and analytic approximation steps. The method has a significantly reduced variance at the price of a small bias which gives a very practical tradeoff in comparison with existing unbiased and biased estimators. We further show that one extra linearization step leads to a deep straight-through estimator previously known only as an ad-hoc heuristic. We experimentally show higher accuracy in gradient estimation and demonstrate a more stable and better performing training in deep convolutional models with both proposed methods.

We study properties of Graph Convolutional Networks (GCNs) by analyzing their behavior on standard models of random graphs, where nodes are represented by random latent variables and edges are drawn according to a similarity kernel. This allows us to overcome the difficulties of dealing with discrete notions such as isomorphisms on very large graphs, by considering instead more natural geometric aspects. We first study the convergence of GCNs to their continuous counterpart as the number of nodes grows. Our results are fully non-asymptotic and are valid for relatively sparse graphs with an average degree that grows logarithmically with the number of nodes. We then analyze the stability of GCNs to small deformations of the random graph model. In contrast to previous studies of stability in discrete settings, our continuous setup allows us to provide more intuitive deformation-based metrics for understanding stability, which have proven useful for explaining the success of convolutional representations on Euclidean domains.

Recently there has been a surge of interest in understanding implicit regularization properties of iterative gradient-based optimization algorithms. In this paper, we study the statistical guarantees on the excess risk achieved by early-stopped unconstrained mirror descent algorithms applied to the unregularized empirical risk with the squared loss for linear models and kernel methods. By completing an inequality that characterizes convexity for the squared loss, we identify an intrinsic link between offset Rademacher complexities and potential-based convergence analysis of mirror descent methods. Our observation immediately yields excess risk guarantees for the path traced by the iterates of mirror descent in terms of offset complexities of certain function classes depending only on the choice of the mirror map, initialization point, step-size, and the number of iterations. We apply our theory to recover, in a rather clean and elegant manner via rather short proofs, some of the recent results in the implicit regularization literature, while also showing how to improve upon them in some settings.

Diffusion-weighted magnetic resonance imaging (DWI) is the only non-invasive method for quantifying microstructure and reconstructing white-matter pathways in the living human brain. Fluctuations from multiple sources create significant noise in DWI data which must be suppressed before subsequent microstructure analysis. We introduce a self-supervised learning method for denoising DWI data, Patch2Self, which uses the entire volume to learn a full-rank locally linear denoiser for that volume. By taking advantage of the oversampled q-space of DWI data, Patch2Self can separate structure from noise without requiring an explicit model for either. We demonstrate the effectiveness of Patch2Self via quantitative and qualitative improvements in microstructure modeling, tracking (via fiber bundle coherency) and model estimation relative to other unsupervised methods on real and simulated data.

Exponential families are widely used in machine learning; they include many distributions in continuous and discrete domains (e.g., Gaussian, Dirichlet, Poisson, and categorical distributions via the softmax transformation). Distributions in each of these families have fixed support. In contrast, for finite domains, there has been recent work on sparse alternatives to softmax (e.g., sparsemax and alpha-entmax), which have varying support, being able to assign zero probability to irrelevant categories. These discrete sparse mappings have been used for improving interpretability of neural attention mechanisms. This paper expands that work in two directions: first, we extend alpha-entmax to continuous domains, revealing a link with Tsallis statistics and deformed exponential families. Second, we introduce continuous-domain attention mechanisms, deriving efficient gradient backpropagation algorithms for alpha in {1,2}. Experiments on attention-based text classification, machine translation, and visual question answering illustrate the use of continuous attention in 1D and 2D, showing that it allows attending to time intervals and compact regions.

Potential-based reward shaping provides an approach for designing good reward functions, with the purpose of speeding up learning. However, automatically finding potential functions for complex environments is a difficult problem (in fact, of the same difficulty as learning a value function from scratch). We propose a new framework for learning potential functions by leveraging ideas from graph representation learning. Our approach relies on Graph Convolutional Networks which we use as a key ingredient in combination with the probabilistic inference view of reinforcement learning. More precisely, we leverage Graph Convolutional Networks to perform message passing from rewarding states. The propagated messages can then be used as potential functions for reward shaping to accelerate learning. We verify empirically that our approach can achieve considerable improvements in both small and high-dimensional control problems.

Recently, there have been significant interests in studying the so-called "double-descent" of the generalization error of linear regression models under the overparameterized and overfitting regime, with the hope that such analysis may provide the first step towards understanding why overparameterized deep neural networks (DNN) still generalize well. However, to date most of these studies focused on the min L2-norm solution that overfits the data. In contrast, in this paper we study the overfitting solution that minimizes the L1-norm, which is known as Basis Pursuit (BP) in the compressed sensing literature. Under a sparse true linear regression model with p i.i.d. Gaussian features, we show that for a large range of p up to a limit that grows exponentially with the number of samples n, with high probability the model error of BP is upper bounded by a value that decreases with p. To the best of our knowledge, this is the first analytical result in the literature establishing the double-descent of overfitting BP for finite n and p. Further, our results reveal significant differences between the double-descent of BP and min L2-norm solutions. Specifically, the double-descent upper-bound of BP is independent of the signal strength, and for high SNR and …

Spiking neural networks (SNNs) are well suited for spatio-temporal learning and implementations on energy-efficient event-driven neuromorphic processors. However, existing SNN error backpropagation (BP) methods lack proper handling of spiking discontinuities and suffer from low performance compared with the BP methods for traditional artificial neural networks. In addition, a large number of time steps are typically required to achieve decent performance, leading to high latency and rendering spike-based computation unscalable to deep architectures. We present a novel Temporal Spike Sequence Learning Backpropagation (TSSL-BP) method for training deep SNNs, which breaks down error backpropagation across two types of inter-neuron and intra-neuron dependencies and leads to improved temporal learning precision. It captures inter-neuron dependencies through presynaptic firing times by considering the all-or-none characteristics of firing activities and captures intra-neuron dependencies by handling the internal evolution of each neuronal state in time. TSSL-BP efficiently trains deep SNNs within a much shortened temporal window of a few steps while improving the accuracy for various image classification datasets including CIFAR10.

A fundamental question in multiclass classification concerns understanding the consistency properties of surrogate risk minimization algorithms, which minimize a (often convex) surrogate to the multiclass 0-1 loss. In particular, the framework of calibrated surrogates has played an important role in analyzing the Bayes consistency properties of such algorithms, i.e. in studying convergence to a Bayes optimal classifier (Zhang, 2004; Tewari and Bartlett, 2007). However, follow-up work has suggested this framework can be of limited value when studying H-consistency; in particular, concerns have been raised that even when the data comes from an underlying linear model, minimizing certain convex calibrated surrogates over linear scoring functions fails to recover the true model (Long and Servedio, 2013). In this paper, we investigate this apparent conundrum. We find that while some calibrated surrogates can indeed fail to provide H-consistency when minimized over a natural-looking but naively chosen scoring function class F, the situation can potentially be remedied by minimizing them over a more carefully chosen class of scoring functions F. In particular, for the popular one-vs-all hinge and logistic surrogates, both of which are calibrated (and therefore provide Bayes consistency) under realizable models, but were previously shown to pose problems for realizable H-consistency, we …

Entropy regularization, smoothing of Q-values and neural network function approximator are key components of the state-of-the-art reinforcement learning (RL) algorithms, such as Soft Actor-Critic~\cite{haarnoja2018soft}. Despite the widespread use, the impact of these core techniques on the convergence of RL algorithms is not yet fully understood. In this work, we analyse these techniques from error propagation perspective using the approximate dynamic programming framework. In particular, our analysis shows that (1) value smoothing results in increased stability of the algorithm in exchange for slower convergence, (2) entropy regularization reduces overestimation errors at the cost of modifying the original problem, (3) we study a combination of these techniques that describes the Soft Actor-Critic algorithm.

Functional magnetic resonance imaging (fMRI) is a crucial technology for gaining insights into cognitive processes in humans. Data amassed from fMRI measurements result in volumetric data sets that vary over time. However, analysing such data presents a challenge due to the large degree of noise and person-to-person variation in how information is represented in the brain. To address this challenge, we present a novel topological approach that encodes each time point in an fMRI data set as a persistence diagram of topological features, i.e. high-dimensional voids present in the data. This representation naturally does not rely on voxel-by-voxel correspondence and is robust towards noise. We show that these time-varying persistence diagrams can be clustered to find meaningful groupings between participants, and that they are also useful in studying within-subject brain state trajectories of subjects performing a particular task. Here, we apply both clustering and trajectory analysis techniques to a group of participants watching the movie 'Partly Cloudy'. We observe significant differences in both brain state trajectories and overall topological activity between adults and children watching the same movie.

The sampling of probability distributions specified up to a normalization constant is an important problem in both machine learning and statistical mechanics. While classical stochastic sampling methods such as Markov Chain Monte Carlo (MCMC) or Langevin Dynamics (LD) can suffer from slow mixing times there is a growing interest in using normalizing flows in order to learn the transformation of a simple prior distribution to the given target distribution. Here we propose a generalized and combined approach to sample target densities: Stochastic Normalizing Flows (SNF) – an arbitrary sequence of deterministic invertible functions and stochastic sampling blocks. We show that stochasticity overcomes expressivity limitations of normalizing flows resulting from the invertibility constraint, whereas trainable transformations between sampling steps improve efficiency of pure MCMC/LD along the flow. By invoking ideas from non-equilibrium statistical mechanics we derive an efficient training procedure by which both the sampler's and the flow's parameters can be optimized end-to-end, and by which we can compute exact importance weights without having to marginalize out the randomness of the stochastic blocks. We illustrate the representational power, sampling efficiency and asymptotic correctness of SNFs on several benchmarks including applications to sampling molecular systems in equilibrium.

We show that passing input points through a simple Fourier feature mapping enables a multilayer perceptron (MLP) to learn high-frequency functions in low-dimensional problem domains. These results shed light on recent advances in computer vision and graphics that achieve state-of-the-art results by using MLPs to represent complex 3D objects and scenes. Using tools from the neural tangent kernel (NTK) literature, we show that a standard MLP has impractically slow convergence to high frequency signal components. To overcome this spectral bias, we use a Fourier feature mapping to transform the effective NTK into a stationary kernel with a tunable bandwidth. We suggest an approach for selecting problem-specific Fourier features that greatly improves the performance of MLPs for low-dimensional regression tasks relevant to the computer vision and graphics communities.

In this paper, we show that although the minimizers of cross-entropy and related classification losses are off at infinity, network weights learned by gradient flow converge in direction, with an immediate corollary that network predictions, training errors, and the margin distribution also converge. This proof holds for deep homogeneous networks — a broad class of networks allowing for ReLU, max-pooling, linear, and convolutional layers — and we additionally provide empirical support not just close to the theory (e.g., the AlexNet), but also on non-homogeneous networks (e.g., the DenseNet). If the network further has locally Lipschitz gradients, we show that these gradients also converge in direction, and asymptotically align with the gradient flow path, with consequences on margin maximization, convergence of saliency maps, and a few other settings. Our analysis complements and is distinct from the well-known neural tangent and mean-field theories, and in particular makes no requirements on network width and initialization, instead merely requiring perfect classification accuracy. The proof proceeds by developing a theory of unbounded nonsmooth Kurdyka-Łojasiewicz inequalities for functions definable in an o-minimal structure, and is also applicable outside deep learning.

Reconciling symbolic and distributed representations is a crucial challenge that can potentially resolve the limitations of current deep learning. Remarkable advances in this direction have been achieved recently via generative object-centric representation models. While learning a recognition model that infers object-centric symbolic representations like bounding boxes from raw images in an unsupervised way, no such model can provide another important ability of a generative model, i.e., generating (sampling) according to the structure of learned world density. In this paper, we propose Generative Neurosymbolic Machines, a generative model that combines the benefits of distributed and symbolic representations to support both structured representations of symbolic components and density-based generation. These two crucial properties are achieved by a two-layer latent hierarchy with the global distributed latent for flexible density modeling and the structured symbolic latent map. To increase the model flexibility in this hierarchical structure, we also propose the StructDRAW prior. In experiments, we show that the proposed model significantly outperforms the previous structured representation models as well as the state-of-the-art non-structured generative models in terms of both structure accuracy and image generation quality.

We study problem-dependent rates, i.e., generalization errors that scale tightly with the variance or the effective loss at the "best hypothesis." Existing uniform convergence and localization frameworks, the most widely used tools to study this problem, often fail to simultaneously provide parameter localization and optimal dependence on the sample size. As a result, existing problem-dependent rates are often rather weak when the hypothesis class is "rich" and the worst-case bound of the loss is large. In this paper we propose a new framework based on a "uniform localized convergence" principle. We provide the first (moment-penalized) estimator that achieves the optimal variance-dependent rate for general "rich" classes; we also establish improved loss-dependent rate for standard empirical risk minimization.

In this work we consider partially observable environments with sparse rewards. We present a self-supervised representation learning method for image-based observations, which arranges embeddings respecting temporal distance of observations. This representation is empirically robust to stochasticity and suitable for novelty detection from the error of a predictive forward model. We consider episodic and life-long uncertainties to guide the exploration. We propose to estimate the missing information about the environment with the world model, which operates in the learned latent space. As a motivation of the method, we analyse the exploration problem in a tabular Partially Observable Labyrinth. We demonstrate the method on image-based hard exploration environments from the Atari benchmark and report significant improvement with respect to prior work. The source code of the method and all the experiments is available at https://github.com/htdt/lwm.

Visual processing in the retina has been studied in great detail at all levels such that a comprehensive picture of the retina's cell types and the many neural circuits they form is emerging. However, the currently best performing models of retinal function are black-box CNN models which are agnostic to such biological knowledge. In particular, these models typically neglect the role of the many inhibitory circuits involving amacrine cells and the biophysical mechanisms underlying synaptic release. Here, we present a computational model of temporal processing in the inner retina, including inhibitory feedback circuits and realistic synaptic release mechanisms. Fit to the responses of bipolar cells, the model generalized well to new stimuli including natural movie sequences, performing on par with or better than a benchmark black-box model. In pharmacology experiments, the model replicated in silico the effect of blocking specific amacrine cell populations with high fidelity, indicating that it had learned key circuit functions. Also, more in depth comparisons showed that connectivity patterns learned by the model were well matched to connectivity patterns extracted from connectomics data. Thus, our model provides a biologically interpretable data-driven account of temporal processing in the inner retina, filling the gap between purely black-box and …

This paper re-examines a continuous optimization framework dubbed NOTEARS for learning Bayesian networks. We first generalize existing algebraic characterizations of acyclicity to a class of matrix polynomials. Next, focusing on a one-parameter-per-edge setting, it is shown that the Karush-Kuhn-Tucker (KKT) optimality conditions for the NOTEARS formulation cannot be satisfied except in a trivial case, which explains a behavior of the associated algorithm. We then derive the KKT conditions for an equivalent reformulation, show that they are indeed necessary, and relate them to explicit constraints that certain edges be absent from the graph. If the score function is convex, these KKT conditions are also sufficient for local minimality despite the non-convexity of the constraint. Informed by the KKT conditions, a local search post-processing algorithm is proposed and shown to substantially and universally improve the structural Hamming distance of all tested algorithms, typically by a factor of 2 or more. Some combinations with local search are both more accurate and more efficient than the original NOTEARS.

We present a transductive learning algorithm that takes as input training examples from a distribution P and arbitrary (unlabeled) test examples, possibly chosen by an adversary. This is unlike prior work that assumes that test examples are small perturbations of P. Our algorithm outputs a selective classifier, which abstains from predicting on some examples. By considering selective transductive learning, we give the first nontrivial guarantees for learning classes of bounded VC dimension with arbitrary train and test distributions—no prior guarantees were known even for simple classes of functions such as intervals on the line. In particular, for any function in a class C of bounded VC dimension, we guarantee a low test error rate and a low rejection rate with respect to P. Our algorithm is efficient given an Empirical Risk Minimizer (ERM) for C. Our guarantees hold even for test examples chosen by an unbounded white-box adversary. We also give guarantees for generalization, agnostic, and unsupervised settings.

Recent advances in deep reinforcement learning (RL) have led to considerable progress in many 2-player zero-sum games, such as Go, Poker and Starcraft. The purely adversarial nature of such games allows for conceptually simple and principled application of RL methods. However real-world settings are many-agent, and agent interactions are complex mixtures of common-interest and competitive aspects. We consider Diplomacy, a 7-player board game designed to accentuate dilemmas resulting from many-agent interactions. It also features a large combinatorial action space and simultaneous moves, which are challenging for RL algorithms. We propose a simple yet effective approximate best response operator, designed to handle large combinatorial action spaces and simultaneous moves. We also introduce a family of policy iteration methods that approximate fictitious play. With these methods, we successfully apply RL to Diplomacy: we show that our agents convincingly outperform the previous state-of-the-art, and game theoretic equilibrium analysis shows that the new process yields consistent improvements.

Neural ordinary differential equations are an attractive option for modelling temporal dynamics. However, a fundamental issue is that the solution to an ordinary differential equation is determined by its initial condition, and there is no mechanism for adjusting the trajectory based on subsequent observations. Here, we demonstrate how this may be resolved through the well-understood mathematics of \emph{controlled differential equations}. The resulting \emph{neural controlled differential equation} model is directly applicable to the general setting of partially-observed irregularly-sampled multivariate time series, and (unlike previous work on this problem) it may utilise memory-efficient adjoint-based backpropagation even across observations. We demonstrate that our model achieves state-of-the-art performance against similar (ODE or RNN based) models in empirical studies on a range of datasets. Finally we provide theoretical results demonstrating universal approximation, and that our model subsumes alternative ODE models.

We consider an underdetermined noisy linear regression model where the minimum-norm interpolating predictor is known to be consistent, and ask: can uniform convergence in a norm ball, or at least (following Nagarajan and Kolter) the subset of a norm ball that the algorithm selects on a typical input set, explain this success? We show that uniformly bounding the difference between empirical and population errors cannot show any learning in the norm ball, and cannot show consistency for any set, even one depending on the exact algorithm and distribution. But we argue we can explain the consistency of the minimal-norm interpolator with a slightly weaker, yet standard, notion: uniform convergence of zero-error predictors in a norm ball. We use this to bound the generalization error of low- (but not minimal-)norm interpolating predictors.

The idea of slicing divergences has been proven to be successful when comparing two probability measures in various machine learning applications including generative modeling, and consists in computing the expected value of a `base divergence' between \emph{one-dimensional random projections} of the two measures. However, the topological, statistical, and computational consequences of this technique have not yet been well-established. In this paper, we aim at bridging this gap and derive various theoretical properties of sliced probability divergences. First, we show that slicing preserves the metric axioms and the weak continuity of the divergence, implying that the sliced divergence will share similar topological properties. We then precise the results in the case where the base divergence belongs to the class of integral probability metrics. On the other hand, we establish that, under mild conditions, the sample complexity of a sliced divergence does not depend on the problem dimension. We finally apply our general results to several base divergences, and illustrate our theory on both synthetic and real data experiments.

The search for biologically faithful synaptic plasticity rules has resulted in a large body of models. They are usually inspired by -- and fitted to -- experimental data, but they rarely produce neural dynamics that serve complex functions. These failures suggest that current plasticity models are still under-constrained by existing data. Here, we present an alternative approach that uses meta-learning to discover plausible synaptic plasticity rules. Instead of experimental data, the rules are constrained by the functions they implement and the structure they are meant to produce. Briefly, we parameterize synaptic plasticity rules by a Volterra expansion and then use supervised learning methods (gradient descent or evolutionary strategies) to minimize a problem-dependent loss function that quantifies how effectively a candidate plasticity rule transforms an initially random network into one with the desired function. We first validate our approach by re-discovering previously described plasticity rules, starting at the single-neuron level and ``Oja’s rule'', a simple Hebbian plasticity rule that captures the direction of most variability of inputs to a neuron (i.e., the first principal component). We expand the problem to the network level and ask the framework to find Oja’s rule together with an anti-Hebbian rule such that an initially random …

We introduce a new theoretical framework to analyze deep learning optimization with connection to its generalization error. Existing frameworks such as mean field theory and neural tangent kernel theory for neural network optimization analysis typically require taking limit of infinite width of the network to show its global convergence. This potentially makes it difficult to directly deal with finite width network; especially in the neural tangent kernel regime, we cannot reveal favorable properties of neural networks {\it beyond kernel methods}. To realize more natural analysis, we consider a completely different approach in which we formulate the parameter training as a transportation map estimation and show its global convergence via the theory of the {\it infinite dimensional Langevin dynamics}. This enables us to analyze narrow and wide networks in a unifying manner. Moreover, we give generalization gap and excess risk bounds for the solution obtained by the dynamics. The excess risk bound achieves the so-called fast learning rate. In particular, we show an exponential convergence for a classification problem and a minimax optimal rate for a regression problem.

Gaussian Graphical Models (GGMs) have wide-ranging applications in machine learning and the natural and social sciences. In most of the settings in which they are applied, the number of observed samples is much smaller than the dimension and they are assumed to be sparse. While there are a variety of algorithms (e.g. Graphical Lasso, CLIME) that provably recover the graph structure with a logarithmic number of samples, to do so they require various assumptions on the well-conditioning of the precision matrix that are not information-theoretically necessary.

Here we give the first fixed polynomial-time algorithms for learning attractive GGMs and walk-summable GGMs with a logarithmic number of samples without any such assumptions. In particular, our algorithms can tolerate strong dependencies among the variables. Our result for structure recovery in walk-summable GGMs is derived from a more general result for efficient sparse linear regression in walk-summable models without any norm dependencies. We complement our results with experiments showing that many existing algorithms fail even in some simple settings where there are long dependency chains. Our algorithms do not.

Neural architecture search (NAS) has been extensively studied in the past few years. A popular approach is to represent each neural architecture in the search space as a directed acyclic graph (DAG), and then search over all DAGs by encoding the adjacency matrix and list of operations as a set of hyperparameters. Recent work has demonstrated that even small changes to the way each architecture is encoded can have a significant effect on the performance of NAS algorithms.

In this work, we present the first formal study on the effect of architecture encodings for NAS, including a theoretical grounding and an empirical study. First we formally define architecture encodings and give a theoretical characterization on the scalability of the encodings we study. Then we identify the main encoding-dependent subroutines which NAS algorithms employ, running experiments to show which encodings work best with each subroutine for many popular algorithms. The experiments act as an ablation study for prior work, disentangling the algorithmic and encoding-based contributions, as well as a guideline for future work. Our results demonstrate that NAS encodings are an important design decision which can have a significant impact on overall performance. Our code is available at https://github.com/naszilla/naszilla.

We consider the problem of minimizing a functional over a parametric family of probability measures, where the parameterization is characterized via a push-forward structure. 
An important application of this problem is in training generative adversarial networks.  
In this regard, we propose a novel Sinkhorn Natural Gradient (SiNG) algorithm which acts as a steepest descent method on the probability space endowed with the Sinkhorn divergence.
We show that the Sinkhorn information matrix (SIM), a key component of SiNG, has an explicit expression and can be evaluated accurately in complexity that scales logarithmically with respect to the desired accuracy. This is in sharp contrast to  existing natural gradient methods that can only be carried out approximately.
Moreover, in practical applications when only Monte-Carlo type integration is available, we design an empirical estimator for SIM and provide the stability analysis.
In our experiments, we quantitatively compare SiNG with state-of-the-art SGD-type solvers on generative tasks to demonstrate its efficiency and efficacy of our method.

Knowledge graph (KG) embedding is well-known in learning representations of KGs. Many models have been proposed to learn the interactions between entities and relations of the triplets. However, long-term information among multiple triplets is also important to KG. In this work, based on the relational paths, which are composed of a sequence of triplets, we define the Interstellar as a recurrent neural architecture search problem for the short-term and long-term information along the paths. First, we analyze the difficulty of using a unified model to work as the Interstellar. Then, we propose to search for recurrent architecture as the Interstellar for different KG tasks. A case study on synthetic data illustrates the importance of the defined search problem. Experiments on real datasets demonstrate the effectiveness of the searched models and the efficiency of the proposed hybrid-search algorithm.

Normalizing flows, autoregressive models, variational autoencoders (VAEs), and deep energy-based models are among competing likelihood-based frameworks for deep generative learning. Among them, VAEs have the advantage of fast and tractable sampling and easy-to-access encoding networks. However, they are currently outperformed by other models such as normalizing flows and autoregressive models. While the majority of the research in VAEs is focused on the statistical challenges, we explore the orthogonal direction of carefully designing neural architectures for hierarchical VAEs. We propose Nouveau VAE (NVAE), a deep hierarchical VAE built for image generation using depth-wise separable convolutions and batch normalization. NVAE is equipped with a residual parameterization of Normal distributions and its training is stabilized by spectral regularization. We show that NVAE achieves state-of-the-art results among non-autoregressive likelihood-based models on the MNIST, CIFAR-10, CelebA 64, and CelebA HQ datasets and it provides a strong baseline on FFHQ. For example, on CIFAR-10, NVAE pushes the state-of-the-art from 2.98 to 2.91 bits per dimension, and it produces high-quality images on CelebA HQ. To the best of our knowledge, NVAE is the first successful VAE applied to natural images as large as 256x256 pixels. The source code is publicly available.

Deep learning algorithms are well-known to have a propensity for fitting the training data very well and often fit even outliers and mislabeled data points. Such fitting requires memorization of training data labels, a phenomenon that has attracted significant research interest but has not been given a compelling explanation so far. A recent work of Feldman (2019) proposes a theoretical explanation for this phenomenon based on a combination of two insights. First, natural image and data distributions are (informally) known to be long-tailed, that is have a significant fraction of rare and atypical examples. Second, in a simple theoretical model such memorization is necessary for achieving close-to-optimal generalization error when the data distribution is long-tailed. However, no direct empirical evidence for this explanation or even an approach for obtaining such evidence were given.

In this work we design experiments to test the key ideas in this theory. The experiments require estimation of the influence of each training example on the accuracy at each test example as well as memorization values of training examples. Estimating these quantities directly is computationally prohibitive but we show that closely-related subsampled influence and memorization values can be estimated much more efficiently. Our experiments demonstrate the …

Normalization layers and activation functions are fundamental components in deep networks and typically co-locate with each other. Here we propose to design them using an automated approach. Instead of designing them separately, we unify them into a single tensor-to-tensor computation graph, and evolve its structure starting from basic mathematical functions. Examples of such mathematical functions are addition, multiplication and statistical moments. The use of low-level mathematical functions, in contrast to the use of high-level modules in mainstream NAS, leads to a highly sparse and large search space which can be challenging for search methods. To address the challenge, we develop efficient rejection protocols to quickly filter out candidate layers that do not work well. We also use multi-objective evolution to optimize each layer's performance across many architectures to prevent overfitting. Our method leads to the discovery of EvoNorms, a set of new normalization-activation layers with novel, and sometimes surprising structures that go beyond existing design patterns. For example, some EvoNorms do not assume that normalization and activation functions must be applied sequentially, nor need to center the feature maps, nor require explicit activation functions. Our experiments show that EvoNorms work well on image classification models including ResNets, MobileNets and EfficientNets …

We present the Open Graph Benchmark (OGB), a diverse set of challenging and realistic benchmark datasets to facilitate scalable, robust, and reproducible graph machine learning (ML) research. OGB datasets are large-scale, encompass multiple important graph ML tasks, and cover a diverse range of domains, ranging from social and information networks to biological networks, molecular graphs, source code ASTs, and knowledge graphs. For each dataset, we provide a unified evaluation protocol using meaningful application-specific data splits and evaluation metrics. In addition to building the datasets, we also perform extensive benchmark experiments for each dataset. Our experiments suggest that OGB datasets present significant challenges of scalability to large-scale graphs and out-of-distribution generalization under realistic data splits, indicating fruitful opportunities for future research. Finally, OGB provides an automated end-to-end graph ML pipeline that simplifies and standardizes the process of graph data loading, experimental setup, and model evaluation. OGB will be regularly updated and welcomes inputs from the community. OGB datasets as well as data loaders, evaluation scripts, baseline code, and leaderboards are publicly available at https://ogb.stanford.edu .

Given a sufficiently large amount of labeled data, the nonconvex low-rank matrix recovery problem contains no spurious local minima, so a local optimization algorithm is guaranteed to converge to a global minimum starting from any initial guess. However, the actual amount of data needed by this theoretical guarantee is very pessimistic, as it must prevent spurious local minima from existing anywhere, including at adversarial locations. In contrast, prior work based on good initial guesses have more realistic data requirements, because they allow spurious local minima to exist outside of a neighborhood of the solution. In this paper, we quantify the relationship between the quality of the initial guess and the corresponding reduction in data requirements. Using the restricted isometry constant as a surrogate for sample complexity, we compute a sharp “threshold” number of samples needed to prevent each specific point on the optimization landscape from becoming a spurious local minima. Optimizing the threshold over regions of the landscape, we see that, for initial points not too close to the ground truth, a linear improvement in the quality of the initial guess amounts to a constant factor improvement in the sample complexity.

Generative adversarial nets (GANs) have become a preferred tool for tasks involving complicated distributions. To stabilise the training and reduce the mode collapse of GANs, one of their main variants employs the integral probability metric (IPM) as the loss function. This provides extensive IPM-GANs with theoretical support for basically comparing moments in an embedded domain of the \textit{critic}. We generalise this by comparing the distributions rather than their moments via a powerful tool, i.e., the characteristic function (CF), which uniquely and universally comprising all the information about a distribution. For rigour, we first establish the physical meaning of the phase and amplitude in CF, and show that this provides a feasible way of balancing the accuracy and diversity of generation. We then develop an efficient sampling strategy to calculate the CFs. Within this framework, we further prove an equivalence between the embedded and data domains when a reciprocal exists, where we naturally develop the GAN in an auto-encoder structure, in a way of comparing everything in the embedded space (a semantically meaningful manifold). This efficient structure uses only two modules, together with a simple training strategy, to achieve bi-directionally generating clear images, which is referred to as the reciprocal CF …

Modern neural network performance typically improves as model size increases. A recent line of research on the Neural Tangent Kernel (NTK) of over-parameterized networks indicates that the improvement with size increase is a product of a better conditioned loss landscape. In this work, we investigate a form of over-parameterization achieved through ensembling, where we define collegial ensembles (CE) as the aggregation of multiple independent models with identical architectures, trained as a single model. We show that the optimization dynamics of CE simplify dramatically when the number of models in the ensemble is large, resembling the dynamics of wide models, yet scale much more favorably. We use recent theoretical results on the finite width corrections of the NTK to perform efficient architecture search in a space of finite width CE that aims to either minimize capacity, or maximize trainability under a set of constraints. The resulting ensembles can be efficiently implemented in practical architectures using group convolutions and block diagonal layers. Finally, we show how our framework can be used to analytically derive optimal group convolution modules originally found using expensive grid searches, without having to train a single model.

Domains where supervised models are deployed often come with task-specific constraints, such as prior expert knowledge on the ground-truth function, or desiderata like safety and fairness. We introduce a novel probabilistic framework for reasoning with such constraints and formulate a prior that enables us to effectively incorporate them into Bayesian neural networks (BNNs), including a variant that can be amortized over tasks. The resulting Output-Constrained BNN (OC-BNN) is fully consistent with the Bayesian framework for uncertainty quantification and is amenable to black-box inference. Unlike typical BNN inference in uninterpretable parameter space, OC-BNNs widen the range of functional knowledge that can be incorporated, especially for model users without expertise in machine learning. We demonstrate the efficacy of OC-BNNs on real-world datasets, spanning multiple domains such as healthcare, criminal justice, and credit scoring.

Deep learning (DL) frameworks take advantage of GPUs to improve the speed of DL inference and training. Ideally, DL frameworks should be able to fully utilize the computation power of GPUs such that the running time depends on the amount of computation assigned to GPUs. Yet, we observe that in scheduling GPU tasks, existing DL frameworks suffer from inefficiencies such as large scheduling overhead and unnecessary serial execution. To this end, we propose Nimble, a DL execution engine that runs GPU tasks in parallel with minimal scheduling overhead. Nimble introduces a novel technique called ahead-of-time (AoT) scheduling. Here, the scheduling procedure finishes before executing the GPU kernel, thereby removing most of the scheduling overhead during run time. Furthermore, Nimble automatically parallelizes the execution of GPU tasks by exploiting multiple GPU streams in a single GPU. Evaluation on a variety of neural networks shows that compared to PyTorch, Nimble speeds up inference and training by up to 22.34× and 3.61×, respectively. Moreover, Nimble outperforms state-of-the-art inference systems, TensorRT and TVM, by up to 2.81× and 1.70×, respectively.

We perform a careful, thorough, and large scale empirical study of the correspondence between wide neural networks and kernel methods. By doing so, we resolve a variety of open questions related to the study of infinitely wide neural networks. Our experimental results include: kernel methods outperform fully-connected finite-width networks, but underperform convolutional finite width networks; neural network Gaussian process (NNGP) kernels frequently outperform neural tangent (NT) kernels; centered and ensembled finite networks have reduced posterior variance and behave more similarly to infinite networks; weight decay and the use of a large learning rate break the correspondence between finite and infinite networks; the NTK parameterization outperforms the standard parameterization for finite width networks; diagonal regularization of kernels acts similarly to early stopping; floating point precision limits kernel performance beyond a critical dataset size; regularized ZCA whitening improves accuracy; finite network performance depends non-monotonically on width in ways not captured by double descent phenomena; equivariance of CNNs is only beneficial for narrow networks far from the kernel regime. Our experiments additionally motivate an improved layer-wise scaling for weight decay which improves generalization in finite-width networks. Finally, we develop improved best practices for using NNGP and NT kernels for prediction, including a novel …

Projection robust Wasserstein (PRW) distance, or Wasserstein projection pursuit (WPP), is a robust variant of the Wasserstein distance. Recent work suggests that this quantity is more robust than the standard Wasserstein distance, in particular when comparing probability measures in high-dimensions. However, it is ruled out for practical application because the optimization model is essentially non-convex and non-smooth which makes the computation intractable. Our contribution in this paper is to revisit the original motivation behind WPP/PRW, but take the hard route of showing that, despite its non-convexity and lack of nonsmoothness, and even despite some hardness results proved by~\citet{Niles-2019-Estimation} in a minimax sense, the original formulation for PRW/WPP \textit{can} be efficiently computed in practice using Riemannian optimization, yielding in relevant cases better behavior than its convex relaxation. More specifically, we provide three simple algorithms with solid theoretical guarantee on their complexity bound (one in the appendix), and demonstrate their effectiveness and efficiency by conducing extensive experiments on synthetic and real data. This paper provides a first step into a computational theory of the PRW distance and provides the links between optimal transport and Riemannian optimization.

We introduce a method called TracIn that computes the influence of a training example on a prediction made by the model. The idea is to trace how the loss on the test point changes during the training process whenever the training example of interest was utilized. We provide a scalable implementation of TracIn via: (a) a first-order gradient approximation to the exact computation, (b) saved checkpoints of standard training procedures, and (c) cherry-picking layers of a deep neural network. In contrast with previously proposed methods, TracIn is simple to implement; all it needs is the ability to work with gradients, checkpoints, and loss functions. The method is general. It applies to any machine learning model trained using stochastic gradient descent or a variant of it, agnostic of architecture, domain and task. We expect the method to be widely useful within processes that study and improve training data.

In this paper, a Bayesian nonparametric (BNP) model for Baxter permutations (BPs), termed BP process (BPP) is proposed and applied to relational data analysis. The BPs are a well-studied class of permutations, and it has been demonstrated that there is one-to-one correspondence between BPs and several interesting objects including floorplan partitioning (FP), which constitutes a subset of rectangular partitioning (RP). Accordingly, the BPP can be used as an FP model. We combine the BPP with a multi-dimensional extension of the stick-breaking process called the {\it block-breaking process} to fill the gap between FP and RP, and obtain a stochastic process on arbitrary RPs. Compared with conventional BNP models for arbitrary RPs, the proposed model is simpler and has a high affinity with Bayesian inference.

Machine learning on tiny IoT devices based on microcontroller units (MCU) is appealing but challenging: the memory of microcontrollers is 2-3 orders of magnitude smaller even than mobile phones. We propose MCUNet, a framework that jointly designs the efficient neural architecture (TinyNAS) and the lightweight inference engine (TinyEngine), enabling ImageNet-scale inference on microcontrollers. TinyNAS adopts a two-stage neural architecture search approach that first optimizes the search space to fit the resource constraints, then specializes the network architecture in the optimized search space. TinyNAS can automatically handle diverse constraints (i.e. device, latency, energy, memory) under low search costs. TinyNAS is co-designed with TinyEngine, a memory-efficient inference library to expand the search space and fit a larger model. TinyEngine adapts the memory scheduling according to the overall network topology rather than layer-wise optimization, reducing the memory usage by 3.4×, and accelerating the inference by 1.7-3.3× compared to TF-Lite Micro [3] and CMSIS-NN [28]. MCUNet is the first to achieves >70% ImageNet top1 accuracy on an off-the-shelf commercial microcontroller, using 3.5× less SRAM and 5.7× less Flash compared to quantized MobileNetV2 and ResNet-18. On visual&audio wake words tasks, MCUNet achieves state-of-the-art accuracy and runs 2.4-3.4× faster than Mo- bileNetV2 and ProxylessNAS-based solutions with …

We study without-replacement SGD for solving finite-sum optimization problems. Specifically, depending on how the indices of the finite-sum are shuffled, we consider the RandomShuffle (shuffle at the beginning of each epoch) and SingleShuffle (shuffle only once) algorithms. First, we establish minimax optimal convergence rates of these algorithms up to poly-log factors. Notably, our analysis is general enough to cover gradient dominated nonconvex costs, and does not rely on the convexity of individual component functions unlike existing optimal convergence results. Secondly, assuming convexity of the individual components, we further sharpen the tight convergence results for RandomShuffle by removing the drawbacks common to all prior arts: large number of epochs required for the results to hold, and extra poly-log factor gaps to the lower bound.

Sparse models are desirable for many applications across diverse domains as they can perform automatic variable selection, aid interpretability, and provide regularization. When fitting sparse models in a Bayesian framework, however, analytically obtaining a posterior distribution over the parameters of interest is intractable for all but the simplest cases. As a result practitioners must rely on either sampling algorithms such as Markov chain Monte Carlo or variational methods to obtain an approximate posterior. Mean field variational inference is a particularly simple and popular framework that is often amenable to analytically deriving closed-form parameter updates. When all distributions in the model are members of exponential families and are conditionally conjugate, optimization schemes can often be derived by hand. Yet, I show that using standard mean field variational inference can fail to produce sensible results for models with sparsity-inducing priors, such as the spike-and-slab. Fortunately, such pathological behavior can be remedied as I show that mixtures of exponential family distributions with non-overlapping support form an exponential family. In particular, any mixture of an exponential family of diffuse distributions and a point mass at zero to model sparsity forms an exponential family. Furthermore, specific choices of these distributions maintain conditional conjugacy. I use …

Although there is a vast body of literature related to methods for detecting change-points (CPs), less attention has been paid to assessing the statistical reliability of the detected CPs. In this paper, we introduce a novel method to perform statistical inference on the significance of the CPs, estimated by a Dynamic Programming (DP)-based optimal CP detection algorithm. Our main idea is to employ a Selective Inference (SI) approach---a new statistical inference framework that has recently received a lot of attention---to compute exact (non-asymptotic) valid p-values for the detected optimal CPs. Although it is well-known that SI has low statistical power because of over-conditioning, we address this drawback by introducing a novel method called parametric DP, which enables SI to be conducted with the minimum amount of conditioning, leading to high statistical power. We conduct experiments on both synthetic and real-world datasets, through which we offer evidence that our proposed method is more powerful than existing methods, has decent performance in terms of computational efficiency, and provides good results in many practical applications.

Most popular optimizers for deep learning can be broadly categorized as adaptive methods (e.g.~Adam) and accelerated schemes (e.g.~stochastic gradient descent (SGD) with momentum). For many models such as convolutional neural networks (CNNs), adaptive methods typically converge faster but generalize worse compared to SGD; for complex settings such as generative adversarial networks (GANs), adaptive methods are typically the default because of their stability. We propose AdaBelief to simultaneously achieve three goals: fast convergence as in adaptive methods, good generalization as in SGD, and training stability. The intuition for AdaBelief is to adapt the stepsize according to the "belief" in the current gradient direction. Viewing the exponential moving average (EMA) of the noisy gradient as the prediction of the gradient at the next time step, if the observed gradient greatly deviates from the prediction, we distrust the current observation and take a small step; if the observed gradient is close to the prediction, we trust it and take a large step. We validate AdaBelief in extensive experiments, showing that it outperforms other methods with fast convergence and high accuracy on image classification and language modeling. Specifically, on ImageNet, AdaBelief achieves comparable accuracy to SGD. Furthermore, in the training of a GAN on …

Learning with the \textit{instance-dependent} label noise is challenging, because it is hard to model such real-world noise. Note that there are psychological and physiological evidences showing that we humans perceive instances by decomposing them into parts. Annotators are therefore more likely to annotate instances based on the parts rather than the whole instances, where a wrong mapping from parts to classes may cause the instance-dependent label noise. Motivated by this human cognition, in this paper, we approximate the instance-dependent label noise by exploiting \textit{part-dependent} label noise. Specifically, since instances can be approximately reconstructed by a combination of parts, we approximate the instance-dependent \textit{transition matrix} for an instance by a combination of the transition matrices for the parts of the instance. The transition matrices for parts can be learned by exploiting anchor points (i.e., data points that belong to a specific class almost surely). Empirical evaluations on synthetic and real-world datasets demonstrate our method is superior to the state-of-the-art approaches for learning from the instance-dependent label noise.

Understanding the behavior of no-regret dynamics in general N-player games is a fundamental question in online learning and game theory. A folk result in the field states that, in finite games, the empirical frequency of play under no-regret learning converges to the game’s set of coarse correlated equilibria. By contrast, our understanding of how the day-to-day behavior of the dynamics correlates to the game’s Nash equilibria is much more limited, and only partial results are known for certain classes of games (such as zero-sum or congestion games). In this paper, we study the dynamics of follow the regularized leader (FTRL), arguably the most well-studied class of no-regret dynamics, and we establish a sweeping negative result showing that the notion of mixed Nash equilibrium is antithetical to no-regret learning. Specifically, we show that any Nash equilibrium which is not strict (in that every player has a unique best response) cannot be stable and attracting under the dynamics of FTRL. This result has significant implications for predicting the outcome of a learning process as it shows unequivocally that only strict (and hence, pure) Nash equilibria can emerge as stable limit points thereof.

Recent research on graph embedding has achieved success in various applications. Most graph embedding methods preserve the proximity in a graph into a manifold in an embedding space. We argue an important but neglected problem about this proximity-preserving strategy: Graph topology patterns, while preserved well into an embedding manifold by preserving proximity, may distort in the ambient embedding Euclidean space, and hence to detect them becomes difficult for machine learning models. To address the problem, we propose curvature regularization, to enforce flatness for embedding manifolds, thereby preventing the distortion. We present a novel angle-based sectional curvature, termed ABS curvature, and accordingly three kinds of curvature regularization to induce flat embedding manifolds during graph embedding. We integrate curvature regularization into five popular proximity-preserving embedding methods, and empirical results in two applications show significant improvements on a wide range of open graph datasets.