most citedThe need to implement FAIR principles in biomolecular simulations

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physics.chem-ph2026

Developing a Machine-Learning Interatomic Potential for Non-Covalent Interactions in Proteins

Lejia Zeng, Xintong Zhang, Yuchan Pei +4

Machine learning interatomic potentials (MLIPs) enable efficient modeling of molecular interactions with quantum mechanical (QM) accuracy. However, constructing robust and represen…