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Uncertainty dynamics

Biasing energy surfaces towards the unknown

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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Fig. 1: The UDD-AL method.


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Correspondence to Simon Batzner.

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Batzner, S. Biasing energy surfaces towards the unknown. Nat Comput Sci 3, 190–191 (2023).

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