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Ab-initio quantum chemistry with neural-network wavefunctions., , , , , , , and . CoRR, (2022)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)Deep Generative Markov State Models., , , and . NeurIPS, page 3979-3988. (2018)Stochastic Normalizing Flows., , and . NeurIPS, (2020)Rigid Body Flows for Sampling Molecular Crystal Structures., , , and . ICML, volume 202 of Proceedings of Machine Learning Research, page 17301-17326. PMLR, (2023)Improved motif-scaffolding with SE(3) flow matching., , , , , , , , , and 2 other author(s). Trans. Mach. Learn. Res., (2024)Transferable Boltzmann Generators., and . CoRR, (2024)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)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)