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physics.chem-ph2026
Accurate and Transferable Intermolecular Potential Based on Machine-Learned Molecular Electron Density
Dahvyd Wing, Mihail Bogojeski, Szabolcs Goger +2
Machine-learned force fields (MLFFs) contain many learnable parameters and therefore require large training datasets. This poses a challenge for developing highly accurate, general…
physics.chem-ph2025★ 1 cited
A Transferable Model of Molecular Exchange-Repulsion Interaction from Anisotropic Valence Density Overlap
Dahvyd Wing, Alexandre Tkatchenko
Pauli exchange-repulsion is the dominant short-range intermolecular interaction and it is an essential component of molecular force fields. Current approaches to modeling Pauli rep…