Leveraging Composition-Based Material Descriptors for Machine Learning Optimization

Abstract

In this study, we evaluate several classifiers and focus on selecting a minimal set of appropriate material features. Our objective is to propose and discuss general strategies for reducing the number of descriptors required for material classification. The first strategy involves testing whether the critical temperature of the target material property is invariant with respect to binary groups of composition-based features. We also propose a multi-objective optimization procedure to reduce the set of composition-based material descriptors. The latter procedure is found to be particularly useful when applied to Bayesian classifiers. We test the proposed strategies focusing on low-temperature superconductors material data extracted from a public database.