Skip to yearly menu bar Skip to main content


Poster

Unified Guidance for Geometry-Conditioned Molecular Generation

Sirine Ayadi · Leon Hetzel · Johanna Sommer · Fabian Theis · Stephan Günnemann

[ ] [ Project Page ]
Fri 13 Dec 11 a.m. PST — 2 p.m. PST

Abstract:

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

Live content is unavailable. Log in and register to view live content