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.
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Chemical bonding correlates with but does not cause stable molecular structures, as bonding is inferred from the quantum state after the fact.
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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.
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The Great Chicken-and-Egg of Chemistry: Bonding vs. Stability Revisited
Chemical bonding correlates with but does not cause stable molecular structures, as bonding is inferred from the quantum state after the fact.