MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement Learning

Modee, R; Mehta, S; Laghuvarapu, S; Priyakumar, UD

Priyakumar, UD (通讯作者),Int Inst Informat Technol, Ctr Computat Nat Sci & Bioinformat, Hyderabad 500032, India.

JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (48): 10295

Abstract

Most optimization problems require the user to select an algorithm and, to some extent, also tune it for better performance. Although intuition and kn......

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