GNN-based MD simulators achieve stable structure-only initialization and reliable OOD generalization through inference-time physics optimization and a GNN barostat on elastic network compression tasks.
and Zhang, Yuhong and Pastor, Richard W
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Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-based Molecular Dynamics Simulators
GNN-based MD simulators achieve stable structure-only initialization and reliable OOD generalization through inference-time physics optimization and a GNN barostat on elastic network compression tasks.