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Poster

Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design

Leo Klarner · Tim G. J. Rudner · Garrett Morris · Charlotte Deane · Yee-Whye Teh

Hall C 4-9 #111
[ ] [ Paper PDF ]
Thu 25 Jul 2:30 a.m. PDT — 4 a.m. PDT

Abstract:

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and, with data-driven guidance, conditional generation within their training domain. Reliably sampling from high-value regions beyond the training data, however, remains an open challenge---with current methods predominantly focusing on modifying the diffusion process itself. In this paper, we develop context-guided diffusion (CGD), a simple plug-and-play method that leverages unlabeled data and smoothness constraints to improve the out-of-distribution generalization of guided diffusion models. We demonstrate that this approach leads to substantial performance gains across various settings, including continuous, discrete, and graph-structured diffusion processes with applications across drug discovery, materials science, and protein design.

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