Texas A&M University, College Station, TX 77843
Haiyang Yu, Meng Liu, Youzhi Luo, Alex Strasser, Xiaofeng Qian, Xiaoning Qian, Shuiwang Ji
quantum chemistry;dataset;equivariant networks;machine learning;deep learning;graph neural networks;density functional theory
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules