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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…
cs.LG2026
Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
Xuan Zhang, Haiyang Yu, Chengdong Wang +3
We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbit…