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Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction.

, , , , , and . ICML, volume 202 of Proceedings of Machine Learning Research, page 21260-21287. PMLR, (2023)

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Frontiers of Graph Neural Networks with DIG., , , , , , , and . KDD, page 4796-4797. ACM, (2022)Joint Learning of Label and Environment Causal Independence for Graph Out-of-Distribution Generalization., , , , and . NeurIPS, (2023)Generating 3D Molecules for Target Protein Binding., , , , and . ICML, volume 162 of Proceedings of Machine Learning Research, page 13912-13924. PMLR, (2022)Automated Data Augmentations for Graph Classification., , , , , , and . ICLR, OpenReview.net, (2023)3D Molecular Geometry Analysis with 2D Graphs., , , , , , , , , and . CoRR, (2023)QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules., , , , , , and . NeurIPS, (2023)3D Molecular Geometry Analysis with 2D Graphs., , , , , , , , , and . SDM, page 343-351. SIAM, (2024)GraphDF: A Discrete Flow Model for Molecular Graph Generation., , and . ICML, volume 139 of Proceedings of Machine Learning Research, page 7192-7203. PMLR, (2021)Learning Fair Graph Representations via Automated Data Augmentations., , , , and . ICLR, OpenReview.net, (2023)DIG: A Turnkey Library for Diving into Graph Deep Learning Research., , , , , , , , , and 6 other author(s). CoRR, (2021)