activity
20192024
most citedA Perspective on Deep Learning for Molecular Modeling and Simulations

57 citations · 153 across the 9 of their papers we have counts for

collaborators
Showing 2024Show all

1 paper · 1 filter

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…