42 citations · 42 across the 1 of their papers we have counts for
3 papers
physics.chem-ph2020★ 42 cited
Deep Reinforcement Learning of Transition States
Jun Zhang, Yao-Kun Lei, Zhen Zhang +5
Combining reinforcement learning (RL) and molecular dynamics (MD) simulations, we propose a machine-learning approach (RL) to automatically unravel chemical reaction mechanisms…
physics.comp-ph2020
A Perspective on Deep Learning for Molecular Modeling and Simulations
Jun Zhang, Yao-Kun Lei, Zhen Zhang +6
Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vi…
cond-mat.stat-mech2019
Learning Clustered Representation for Complex Free Energy Landscapes
Jun Zhang, Yao-Kun Lei, Xing Che +3
In this paper we first analyzed the inductive bias underlying the data scattered across complex free energy landscapes (FEL), and exploited it to train deep neural networks which y…