ArticleJACS Au2026
Enabling Synthetically Feasible Molecular Editing in Drug Discovery via Reaction-Regulated Graph-Based Genetic Algorithms.
Article in JACS Au, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Machine learning-based generative models have enabled the efficient and accurate exploration of vast chemical space in recent decades. However, many approaches do not explicitly account for the synthetic feasibility of generated molecules due to the challenge of integrating both theoretical and experimental perspectives. To overcome this challenge, here we propose a reaction-regulated graph-based genetic algorithm, namely R
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