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QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules.

, , , , , , и . NeurIPS, (2023)

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Yongxiang Luo

Jia Luo

Xiaoguang Luo

Junfeng Luo

Liangping Luo

 

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Frontiers of Graph Neural Networks with DIG., , , , , , , и . KDD, стр. 4796-4797. ACM, (2022)Generating 3D Molecules for Target Protein Binding., , , , и . ICML, том 162 из Proceedings of Machine Learning Research, стр. 13912-13924. PMLR, (2022)Joint Learning of Label and Environment Causal Independence for Graph Out-of-Distribution Generalization., , , , и . NeurIPS, (2023)Automated Data Augmentations for Graph Classification., , , , , , и . ICLR, OpenReview.net, (2023)3D Molecular Geometry Analysis with 2D Graphs., , , , , , , , , и . CoRR, (2023)QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules., , , , , , и . NeurIPS, (2023)3D Molecular Geometry Analysis with 2D Graphs., , , , , , , , , и . SDM, стр. 343-351. SIAM, (2024)Stochastic Optimization of Areas Under Precision-Recall Curves with Provable Convergence., , , , и . NeurIPS, стр. 1752-1765. (2021)An Autoregressive Flow Model for 3D Molecular Geometry Generation from Scratch., и . ICLR, OpenReview.net, (2022)MoleculeKit: Machine Learning Methods for Molecular Property Prediction and Drug Discovery., , , , , , , и . CoRR, (2020)