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physics.chem-ph2026
An SO(3)-equivariant reciprocal-space neural potential for long-range interactions
Lingfeng Zhang, Taoyong Cui, Dongzhan Zhou +6
Long-range electrostatic and polarization interactions play a central role in molecular and condensed-phase systems, yet remain fundamentally incompatible with locality-based machi…
physics.chem-ph2023★ 23 cited
Geometry-enhanced Pre-training on Interatomic Potentials
Taoyong Cui, Chenyu Tang, Mao Su +6
Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. Howe…