A physics-informed AI method for calculating melting points with uncertainty control and optimal sampling

Abstract

We present an artificial intelligence (AI) method for automatically computing the melting point based on coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and temperature at which to conduct simulations, and based on the collected data predicts the melting point along with the uncertainty, which can be systematically improved with more data. We demonstrate how incorporating physical models of the solid-liquid coexistence evolution enhances the AI method's accuracy and enables optimal decision-making to effectively reduce predictive uncertainty. To validate our approach, we compare our results with approximately 20 melting point calculations from the literature. Remarkably, we observe significant deviations in about one-third of the cases, underscoring the need for accurate and reliable AI-based algorithms for materials property calculations.Comment: 9 figure