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cs.LG2025
Potential Score Matching: Debiasing Molecular Structure Sampling with Potential Energy Guidance
Liya Guo, Zun Wang, Chang Liu +3
The ensemble average of physical properties of molecules is closely related to the distribution of molecular conformations, and sampling such distributions is a fundamental challen…
cs.LG2025
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity
Erpai Luo, Xinran Wei, Lin Huang +7
Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph n…
cs.LG2025
E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products
Yunyang Li, Lin Huang, Zhihao Ding +10
Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However…