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Rigid Body Flows for Sampling Molecular Crystal Structures.

, , , and . ICML, volume 202 of Proceedings of Machine Learning Research, page 17301-17326. PMLR, (2023)

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Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer., , , , , and . ISC Workshops, volume 11887 of Lecture Notes in Computer Science, page 397-417. Springer, (2019)Clustering Analysis of Competitive Learning Network for Molecular Data., , , , and . ISNN (1), volume 3971 of Lecture Notes in Computer Science, page 1244-1249. Springer, (2006)Ab-initio quantum chemistry with neural-network wavefunctions., , , , , , , and . CoRR, (2022)Stochastic Normalizing Flows., , and . NeurIPS, (2020)Deep Generative Markov State Models., , , and . NeurIPS, page 3979-3988. (2018)Rigid Body Flows for Sampling Molecular Crystal Structures., , , and . ICML, volume 202 of Proceedings of Machine Learning Research, page 17301-17326. PMLR, (2023)Transferable Boltzmann Generators., and . CoRR, (2024)HTMD: High-Throughput Molecular Dynamics for Molecular Discovery, , , and . Journal of Chemical Theory and Computation, 12 (4): 1845-1852 (2016)PMID: 26949976.Estimation and uncertainty of reversible Markov models, , , and . The Journal of Chemical Physics, (2015)Representation Learning on Biomolecular Structures Using Equivariant Graph Attention., , and . LoG, volume 198 of Proceedings of Machine Learning Research, page 30. PMLR, (2022)