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physics.chem-ph2024
Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms using Molecular Configuration Transformer
Sihao Yuan, Xu Han, Jun Zhang +5
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transitio…
physics.chem-ph2022
Enhanced sampling reveals the main pathway of an organic cascade reaction
Yi Sun, Xu Han, Lijiang Yang
Normal molecular dynamics simulations are usually unable to simulate chemical reactions due to the low probability of forming the transition state. Therefore, enhanced sampling met…
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…