most citedDeep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning

56 citations · 56 across the 1 of their papers we have counts for

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physics.comp-ph2023★ 56 cited

Deep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning

Jesús Carrete, Hadrián Montes-Campos, Ralf Wanzenböck +2

A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation wi…