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Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions

Accelerating the discovery of novel and more effective therapeutics is a major pharmaceutical problem in which deep learning plays an increasingly important role. However, drug discovery tasks are often characterized by a scarcity of labeled data and significant covariate shift—settings that are challenging for standard deep learning methods. In this paper, we address this challenge by developing a probabilistic model that is able to encode prior knowledge about the data-generating process into a prior distribution over functions, allowing researchers to explicitly specify relevant information about the modeled domain. We evaluate this method on a novel, high-quality antimalarial dataset that facilitates the robust comparison of models in an extrapolative regime and demonstrate that integrating explicit prior knowledge of drug-like chemical space into the modeling process substantially improves both the predictive accuracy and the uncertainty estimates of deep learning algorithms, significantly outperforming a range of strong baselines.

Leo Klarner, Tim G. J. Rudner, Michael Reutlinger, Torsten Schindler, Garrett M Morris, Charlotte Deane, Yee Whye Teh
ICML, 2023
[OpenReview] [BibTex]

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