Efficient and Equivariant Graph Networks for Predicting Quantum
Hamiltonian

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Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian

International Conference on Machine Learning (ICML), 2023

8 June 2023

Haiyang Yu

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Papers citing "Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian"

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Title
Learning from the electronic structure of molecules across the periodic table Manasa Kaniselvan Benjamin Kurt Miller Meng Gao Juno Nam Daniel Levine 155 0 0 30 Sep 2025
Towards A Universally Transferable Acceleration Method for Density Functional Theory Zhe Liu Y. Ni Zhichen Pu Qiming Sun Siyuan Liu Wen Yan 162 0 0 30 Sep 2025
Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials Shi Yin Zujian Dai Xinyang Pan Lixin He 131 0 0 24 Sep 2025
Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations Yuchao Lin Cong Fu Zachary Krueger Haiyang Yu Maho Nakata Jianwen Xie E. Küçükbenli X. Qian Shuiwang Ji 206 0 0 01 Jul 2025
High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction Seongsu Kim N. Kim Dongwoo Kim SungSoo Ahn 236 2 0 24 May 2025
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular SystemsInternational Conference on Learning Representations (ICLR), 2025 Yunyang Li Zaishuo Xia Lin Huang Xinran Wei Han Yang ... Guoqing Liu Yu Xie Jia Zhang Jia Zhang Mark B. Gerstein 375 8 0 26 Feb 2025
Learning local equivariant representations for quantum operatorsInternational Conference on Learning Representations (ICLR), 2024 Zhanghao Zhouyin Zixi Gan MingKang Liu S. K. Pandey Linfeng Zhang Qiangqiang Gu 416 10 0 28 Jan 2025
NeuralSCF: Neural network self-consistent fields for density functional theory Feitong Song Ji Feng 152 2 0 22 Jun 2024
A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction Keqiang Yan Alexandra Saxton Xiaofeng Qian Xiaoning Qian Shuiwang Ji 196 10 0 03 Jun 2024