LTAU-FF: Loss Trajectory Analysis for Uncertainty in atomistic Force Fields

Abstract

LTAU (Loss Trajectory Analysis for Uncertainty) is a technique for estimating the uncertainty in a model's predictions for any regression task by approximating the cumulative distribution function (CDF) of the model's errors over the course of training. The approximated CDF, combined with a similarity search algorithm in the model's descriptor space, can then be used to estimate the likelihood that the model's predictions on any given test point will fall below a chosen threshold. LTAU-FF (LTAU in atomistic Force Fields) is the application of LTAU specifically for use with atomistic force fields.