Evidential deep learning for interatomic potentials.

Abstract

Machine learning interatomic potentials have been widely used to facilitate large-scale molecular simulations with accuracy comparable to ab initio methods. To ensure the reliability of the simulation, the training dataset is iteratively expanded through active learning, where uncertainty serves as a critical indicator for identifying and collecting out-of-distribution data. However, existing uncertainty quantification methods tend to involve either expensive computations or compromise prediction accuracy. Here we show an evidential deep learning framework for interatomic potentials with a physics-inspired design. Our method provides uncertainty quantification without significant computational overhead or decreased prediction accuracy, consistently outperforming other methods across a variety of datasets. Furthermore, we demonstrate applications in exploring diverse atomic configurations, using examples including water and universal potentials. These results highlight the potential of our method as a robust and efficient alternative for uncertainty quantification in molecular simulations.