Boosting Material Modeling Using Game Tree Search

Abstract

We demonstrate a heuristic optimization algorithm based on the game tree search for multi-component materials design. The algorithm searches for the largest spin polarization of seven-component Heusler alloys. The algorithm can find the peaks quickly and is more robust against local optima than Bayesian optimization approaches using the expected improvement or upper confidence bound approaches. We also investigate Heusler alloys including anti-site disorder and show that [Fe$_{0.9}$Co$_{0.1}$]$_{2}$Cr$_{0.95}$Mn$_{0.05}$Si$_{0.3}$Ge$_{0.7}$ has the potential to be a high spin polarized material with robustness against anti-site disorder.