Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity

Erpai Luo; Xinran Wei; Lin Huang; Yunyang Li; Han Yang; zaishuo xia; Zun Wang; Chang Liu; Bin Shao; Jia Zhang

2025 ICML ICML 2025

Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity

Abstract

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Authors

Erpai Luo, Xinran Wei, Lin Huang, Yunyang Li, Han Yang, zaishuo xia, Zun Wang, Chang Liu, Bin Shao, Jia Zhang

Topics

Machine Learning > Optimization & Theory > Optimization Machine Learning > Application Areas > Efficient Computing Deep Learning > Architectures > Graph Neural Networks

Keywords

equivariant graph neural network adaptive sparsity sparse gate hamiltonian matrix prediction sparsity scheduler tensor product operations

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