Deep Reinforcement Learning of Transition States

no code implementations • 13 Nov 2020 • Jun Zhang, Yao-Kun Lei, Zhen Zhang, Xu Han, Maodong Li, Lijiang Yang, Yi Isaac Yang, Yi Qin Gao

Combining reinforcement learning (RL) and molecular dynamics (MD) simulations, we propose a machine-learning approach (RL$^\ddag$) to automatically unravel chemical reaction mechanisms.

reinforcement-learning Reinforcement Learning (RL)

A Perspective on Deep Learning for Molecular Modeling and Simulations

no code implementations • 25 Apr 2020 • Jun Zhang, Yao-Kun Lei, Zhen Zhang, Junhan Chang, Maodong Li, Xu Han, Lijiang Yang, Yi Isaac Yang, Yi Qin Gao

Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems.