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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…
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…