CoTAR reconstructs molecular topology from atomic positions in non-reactive condensed-phase systems using a GNN-HMM hybrid, reporting 0.906 F1 on classical MD data and raising uMLIP valid-snapshot rate from 38.6% to 84.7% after few-shot fine-tuning.
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CoTAR: Topology and Atomic State Reconstruction in Condensed Phases
CoTAR reconstructs molecular topology from atomic positions in non-reactive condensed-phase systems using a GNN-HMM hybrid, reporting 0.906 F1 on classical MD data and raising uMLIP valid-snapshot rate from 38.6% to 84.7% after few-shot fine-tuning.