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Uncertainty Estimation for Molecules: Desiderata and Methods

Tom Wollschläger, Nicholas Gao, Bertrand Charpentier, Mohamed Amine Ketata, Stephan Günnemann. Uncertainty Estimation for Molecules: Desiderata and Methods. 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 37133-37156, PMLR, 2023. [doi]

Authors

Tom Wollschläger

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Nicholas Gao

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Bertrand Charpentier

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Mohamed Amine Ketata

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Stephan Günnemann

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