High Accuracy Uncertainty-Aware Interatomic Force Modeling with Equivariant Bayesian Neural Networks

no code implementations • 5 Apr 2023 • Tim Rensmeyer, Benjamin Craig, Denis Kramer, Oliver Niggemann

Even though Bayesian neural networks offer a promising framework for modeling uncertainty, active learning and incorporating prior physical knowledge, few applications of them can be found in the context of interatomic force modeling.

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