Efficient and Equivariant Graph Networks for Predicting Quantum
Hamiltonian

Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian

8 June 2023

Haiyang Yu

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

16 / 16 papers shown

Title
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems Yunyang Li Zaishuo Xia Lin Huang Xinran Wei Han Yang ... Zun Wang Chang-Shu Liu Jia Zhang Bin Shao Mark B. Gerstein 68 0 0 26 Feb 2025
Learning local equivariant representations for quantum operators Zhanghao Zhouyin Zixi Gan MingKang Liu S. K. Pandey Linfeng Zhang Qiangqiang Gu 70 3 0 28 Jan 2025
Equivariant Graph Network Approximations of High-Degree Polynomials for Force Field Prediction Zhao Xu Haiyang Yu Montgomery Bohde Shuiwang Ji 40 0 0 06 Nov 2024
NeuralSCF: Neural network self-consistent fields for density functional theory Feitong Song Ji Feng 23 0 0 22 Jun 2024
Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency Yuchao Lin Jacob Helwig Shurui Gui Shuiwang Ji 39 7 0 11 Jun 2024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models Zun Wang Chang-Shu Liu Nianlong Zou He Zhang Xinran Wei Lin Huang Lijun Wu Bin Shao 30 1 0 06 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 31 4 0 03 Jun 2024
Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction He Zhang Chang-Shu Liu Zun Wang Xinran Wei Siyuan Liu Nanning Zheng Bin Shao Tie-Yan Liu 33 4 0 14 Mar 2024
Reducing the Cost of Quantum Chemical Data By Backpropagating Through Density Functional Theory Alexander Mathiasen Hatem Helal Paul Balanca Adam Krzywaniak Ali Parviz Frederik Hvilshoj Bla.zej Banaszewski Carlo Luschi Andrew William Fitzgibbon 15 3 0 06 Feb 2024
Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products Shengjie Luo Tianlang Chen Aditi S. Krishnapriyan 25 19 0 18 Jan 2024
Towards Harmonization of SO(3)-Equivariance and Expressiveness: a Hybrid Deep Learning Framework for Electronic-Structure Hamiltonian Prediction Shi Yin Xinyang Pan Xudong Zhu Tianyu Gao Haochong Zhang Feng Wu Lixin He 25 2 0 01 Jan 2024
Electronic excited states from physically-constrained machine learning Edoardo Cignoni Divya Suman Jigyasa Nigam Lorenzo Cupellini B. Mennucci Michele Ceriotti 15 15 0 01 Nov 2023
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules Haiyang Yu Meng Liu Youzhi Luo A. Strasser X. Qian Xiaoning Qian Shuiwang Ji 8 20 0 15 Jun 2023
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 130 408 0 04 Oct 2022
Periodic Graph Transformers for Crystal Material Property Prediction Keqiang Yan Yi Liu Yu-Ching Lin Shuiwang Ji AI4TS 88 84 0 23 Sep 2022
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 190 1,232 0 08 Jan 2021