Probing reaction channels via reinforcement learning

Probing reaction channels via reinforcement learning

Chemical reactions are dynamical processes involving the correlated reorganization of atomic configurations, driving the conversion of an initial reactant into a result product. By virtue of the metastability of both the reactants and products, chemical reactions are rare events, proceeding fleeting...

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Bibliographic Details
Main Authors: Senwei Liang, Aditya N Singh, Yuanran Zhu, David T Limmer, Chao Yang
Format: Article
Language:English
Published: IOP Publishing 2023-01-01
Series:Machine Learning: Science and Technology
Subjects:
chemical reaction
transition path
transition state
reactive channel
committor function
neural network
Online Access:https://doi.org/10.1088/2632-2153/acfc33

Internet

https://doi.org/10.1088/2632-2153/acfc33

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