Pre-training ML interaction potentials on classical force fields followed by ab initio fine-tuning produces stable and accurate molecular dynamics simulations for gas-phase molecules, liquid water, and hydrogen combustion.
Knowledge graph-enhanced molecular co ntrastive learning with functional prompt
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Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
Pre-training ML interaction potentials on classical force fields followed by ab initio fine-tuning produces stable and accurate molecular dynamics simulations for gas-phase molecules, liquid water, and hydrogen combustion.