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 Cubuk, Ekin D
2 Pith papers cite this work. Polarity classification is still indexing.
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Pith papers citing it
fields
physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
citing papers explorer
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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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Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.