Rigid Body Flows for Sampling Molecular Crystal Structures

Jonas Köhler 0001, Michele Invernizzi, Pim de Haan, Frank Noé. Rigid Body Flows for Sampling Molecular Crystal Structures. In Andreas Krause 0001, Emma Brunskill, KyungHyun Cho, Barbara Engelhardt, Sivan Sabato, Jonathan Scarlett, editors, International Conference on Machine Learning, ICML 2023, 23-29 July 2023, Honolulu, Hawaii, USA. Volume 202 of Proceedings of Machine Learning Research, pages 17301-17326, PMLR, 2023. [doi]

Abstract

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