A Bayesian neural network version of the ANI-1x potential provides uncertainty estimates that, in the tested cases, cover the model's errors at least as well as a nine-model ensemble.
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Providing Machine Learning Potentials with High Quality Uncertainty Estimates
A Bayesian neural network version of the ANI-1x potential provides uncertainty estimates that, in the tested cases, cover the model's errors at least as well as a nine-model ensemble.