Exploring Potential Energy Surfaces Using Reinforcement Machine Learning

doi:10.1021/acs.jcim.2c00373

Exploring Potential Energy Surfaces Using Reinforcement Machine Learning

2022-06-16

10

PRE

AI

DOI：10.1021/acs.jcim.2c00373

Original

Original request for help

Save

Abstract

En 中文

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.

Keywords:

DIRECT INVERSION

ITERATIVE SUBSPACE

GEOMETRY OPTIMIZATION

STATE

ALGORITHM

SEARCH

Exploring Potential Energy Surfaces Using Reinforcement Machine Learning

Abstract

Journal

Organization