2024
DOI: 10.1021/jacs.4c08866
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Reinforcement Learning for Improving Chemical Reaction Performance

Ajnabiul Hoque,
Mihir Surve,
Shivaram Kalyanakrishnan
et al.

Abstract: Deep learning (DL) methods have gained notable prominence in predictive and generative tasks in molecular space. However, their application in chemical reactions remains grossly underutilized. Chemical reactions are intrinsically complex: typically involving multiple molecules besides bond-breaking/ forming events. In reaction discovery, one aims to maximize yield and/or selectivity that depends on a number of factors, mostly centered on reacting partners and reaction conditions. Herein, we introduce RE-EXPLOR… Show more

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