Gaussian graphical models with graph constraints for magnetic moment interaction in high entropy alloys

Abstract

This article is motivated by studying the interaction of magnetic moments in high entropy alloys (HEAs), which plays an important role in guiding HEA designs in materials science. While first principles simulations can capture magnetic moments of individual atoms, explicit models are required to analyze their interactions. This is essentially an inverse covariance matrix estimation problem. Unlike most of the literature on graphical models, the inverse covariance matrix possesses inherent structural constraints encompassing node types, topological distance of nodes, and partially specified conditional dependence patterns. The present article is, to our knowledge, the first to consider such intricate structures in graphical models. In particular, we introduce graph constraints to formulate these structures that arise from domain knowledge and are critical for interpretability, which leads to a Bayesian conditional autoregressive model with graph constraints (CARGO) for structured inverse covariance matrices. The CARGO method enjoys efficient implementation with a modified Gauss-Seidel scheme through proximity operators for closed-form posterior exploration. We establish algorithmic convergence for the proposed algorithm under a verifiable stopping criterion. Simulations show competitive performance of CARGO relative to several other methods and confirm our convergence analysis. In a novel real data application to HEAs, the proposed methods lead to data-driven quantification and interpretation of magnetic moment interactions with high tractability and transferability.