QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules

QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules

15 June 2023

Haiyang Yu

Papers citing "QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules"

16 / 16 papers shown

Title
EDBench: Large-Scale Electron Density Data for Molecular Modeling Hongxin Xiang Ke Li M. Liu Zhixiang Cheng Bin Yao Wenjie Du Jun-Xiong Xia Li Zeng Xin Jin Xiangxiang Zeng 24 0 0 14 May 2025
Inductive Graph Representation Learning with Quantum Graph Neural Networks Arthur M. Faria Ignacio F. Graña Savvas Varsamopoulos GNN 62 0 0 31 Mar 2025
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 77 0 0 26 Feb 2025
Equivariant Graph Network Approximations of High-Degree Polynomials for Force Field Prediction Zhao Xu Haiyang Yu Montgomery Bohde Shuiwang Ji 44 0 0 06 Nov 2024
DA-MoE: Addressing Depth-Sensitivity in Graph-Level Analysis through Mixture of Experts Zelin Yao Chuang Liu Xianke Meng Yibing Zhan Jia Wu Shirui Pan Wenbin Hu 28 1 0 05 Nov 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 41 1 0 06 Jun 2024
Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant Networks Bumju Kwak Jeonghee Jo 53 0 0 01 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 48 4 0 14 Mar 2024
Self-consistent Validation for Machine Learning Electronic Structure Gengyuan Hu Gengchen Wei Zekun Lou Philip Torr Wanli Ouyang Han-Sen Zhong Chen Lin 27 1 0 15 Feb 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 43 3 0 06 Feb 2024
Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products Shengjie Luo Tianlang Chen Aditi S. Krishnapriyan 34 19 0 18 Jan 2024
Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction Yu-Ching Lin Keqiang Yan Youzhi Luo Yi Liu Xiaoning Qian Shuiwang Ji 66 33 0 12 Jun 2023
Periodic Graph Transformers for Crystal Material Property Prediction Keqiang Yan Yi Liu Yu-Ching Lin Shuiwang Ji AI4TS 88 84 0 23 Sep 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 83 216 0 23 Jun 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 215 1,240 0 08 Jan 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 232 504 0 20 Oct 2020