A biasing potential is derived from the uncertainty of a neural network ensemble and used to modify the potential energy surface in molecular dynamics simulations and facilitate the determination of underrepresented structural regions.
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Batzner, S. Biasing energy surfaces towards the unknown. Nat Comput Sci 3, 190–191 (2023). https://doi.org/10.1038/s43588-023-00420-7
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DOI: https://doi.org/10.1038/s43588-023-00420-7
