Physical Sciences and Mathematics Commons^™

Molecule Optimization By Explainable Evolution, Binghong Chen, Tianzhe Wang, Chengtao Li, Hanjun Dai, Le Song

Machine Learning Faculty Publications

Optimizing molecules for desired properties is a fundamental yet challenging task in chemistry, material science, and drug discovery. This paper develops a novel algorithm for optimizing molecular properties via an Expectation-Maximization (EM) like explainable evolutionary process. The algorithm is designed to mimic human experts in the process of searching for desirable molecules and alternate between two stages: the first stage on explainable local search which identifies rationales, i.e., critical subgraph patterns accounting for desired molecular properties, and the second stage on molecule completion which explores the larger space of molecules containing good rationales. We test our approach against various baselines …