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Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms using Molecular Configuration Transformer.
Sihao Yuan
Xu Han
Zhaoxin Xie
Cheng Fan
Yi Isaac Yang
Yi Qin Gao
Published in:
CoRR (2024)
Keyphrases
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high precision
chemical reaction
high recall
database
three dimensional
high reliability
chemical reactions
molecular dynamics simulations
machine learning
data analysis
molecular dynamics