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physics.chem-ph2026
SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism
Erh-Wei Sheng, Beom Seok Kang, Yuchao Lin +2
Predicting molecular magnetism often requires electronic-structure calculations with spin-orbit coupling (SOC), which are costly to repeat across many molecules. The underlying ele…
physics.chem-ph2026
Equivariant Flow Matching for Electron Density Prediction
Chenxing Liang, Chengdong Wang, Yuchao Lin +2
Machine learning surrogates for density functional theory (DFT) have been increasingly used to reduce the cost of first-principles calculations. In this arena, predicting real-spac…
cs.LG2026
Spin-Weighted Spherical Harmonics Enable Complete and Scalable -Equivariant Networks
Chenxing Liang, Yuchao Lin, Andrii Kryvenko +5
-equivariant networks are promising for 3D atomistic system modeling, yet their scalability is limited by the complexity of the Clebsch-Gordan Tensor Produc…