The paper presents a new method called LTAU-FF for estimating the prediction uncertainty in atomistic force fields. The authors use model ensembles and cumulative distribution functions of per-sample errors to represent the model ensemble. The method is tested on multiple datasets and shows promising results. The authors highlight that the LTAU-FF can be applied to any regression task or any ensemble-generation technique, making it a versatile tool for uncertainty quantification in computational chemistry and materials science.
Publication date: 1 Feb 2024
Project Page: https://arxiv.org/abs/2402.00853v1
Paper: https://arxiv.org/pdf/2402.00853
