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3D Infomax improves GNNs for Molecular Property Prediction.

, , , , , , and . ICML, volume 162 of Proceedings of Machine Learning Research, page 20479-20502. PMLR, (2022)

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Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design., , , and . CoRR, (2023)DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking., , , , and . ICLR, OpenReview.net, (2023)Dirichlet Flow Matching with Applications to DNA Sequence Design., , , , , , and . ICML, OpenReview.net, (2024)Task-Agnostic Graph Neural Network Evaluation via Adversarial Collaboration., , , , and . CoRR, (2023)The First Learning on Graphs Conference: Preface., , , , , , , , , and 6 other author(s). LoG, volume 198 of Proceedings of Machine Learning Research, page i-xxiii. PMLR, (2022)The Second Learning on Graphs Conference: Preface., , , , , , , , , and 7 other author(s). LoG, volume 231 of Proceedings of Machine Learning Research, page i-xix. PMLR, (2023)Harmonic Self-Conditioned Flow Matching for joint Multi-Ligand Docking and Binding Site Design., , , and . ICML, OpenReview.net, (2024)Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems., , , , , , , , , and 53 other author(s). CoRR, (2023)EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction., , , , and . ICML, volume 162 of Proceedings of Machine Learning Research, page 20503-20521. PMLR, (2022)Equivariant 3D-conditional diffusion model for molecular linker design., , , , , , , , and . Nat. Mac. Intell., 6 (4): 417-427 (2024)