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Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms using Molecular Configuration Transformer.

Sihao YuanXu HanZhaoxin XieCheng FanYi Isaac YangYi Qin Gao
Published in: CoRR (2024)
Keyphrases
  • high precision
  • chemical reaction
  • high recall
  • database
  • three dimensional
  • high reliability
  • chemical reactions
  • molecular dynamics simulations
  • machine learning
  • data analysis
  • molecular dynamics