309 citations · 1.3k across the 28 of their papers we have counts for
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physics.comp-ph2022★ 85 cited
Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids
Yang Zhong, Hongyu Yu, Mao Su +2
Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices…
physics.comp-ph2022★ 52 cited
Spin-Dependent Graph Neural Network Potential for Magnetic Materials
Hongyu Yu, Yang Zhong, Liangliang Hong +4
The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potenti…