American Chemical Society
ci2c00373_si_001.pdf (3.86 MB)

Exploring Potential Energy Surfaces Using Reinforcement Machine Learning

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journal contribution
posted on 2022-06-16, 19:13 authored by Alexis W. Mills, Joshua J. Goings, David Beck, Chao Yang, Xiaosong Li
Reinforcement machine learning is implemented to survey a series of model potential energy surfaces and ultimately identify the global minima point. Through sophisticated reward function design, the introduction of an optimizing target, and incorporating physically motivated actions, the reinforcement learning agent is capable of demonstrating advanced decision making. These improved actions allow the agent to successfully converge to an optimal solution more rapidly when compared to an agent trained without the aforementioned modifications. This study showcases the conceptual feasibility of using reinforcement machine learning to solve difficult environments, namely, potential energy surfaces, with multiple, seemingly, correct solutions in the form of local minima regions. Through these results, we hope to encourage extending reinforcement learning to more complicated optimization problems and using these novel techniques to efficiently solve traditionally challenging problems in chemistry.