Shao, Bin
18 publications
ICML
2025
Efficient and Scalable Density Functional Theory Hamiltonian Prediction Through Adaptive Sparsity
ICLR
2025
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems
TMLR
2025
SE3Set: Harnessing Equivariant Hypergraph Neural Networks for Molecular Representation Learning
ICLRW
2024
F$^3$low: Frame-to-Frame Coarse-Grained Molecular Dynamics with SE(3) Guided Flow Matching
NeurIPS
2024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models