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cs.LG2023★ 26 cited
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment
Yuanqing Wang, Iván Pulido, Kenichiro Takaba +4
Atomic partial charges are crucial parameters in molecular dynamics (MD) simulation, dictating the electrostatic contributions to intermolecular energies, and thereby the potential…
cs.LG2023★ 12 cited
Spatial Attention Kinetic Networks with E(n)-Equivariance
Yuanqing Wang, John D. Chodera
Neural networks that are equivariant to rotations, translations, reflections, and permutations on n-dimensional geometric space have shown promise in physical modeling for tasks su…