Sparse mixed linear modeling with anchor-based guidance for high-entropy alloy discovery

REGULAR ARTICLE Sparse mixed linear modeling with anchor-based guidance for high-entropy alloy discovery Ryo Murakami a, Seiji Miura b, Akihiro Endo a and Satoshi Minamoto a a Materials Data Platform, Research Network and Facility Services Division, National Institute for Materials Science, Tsukuba 305-0044, Ibaraki, Japan b Division of Materials Science and Engineering, Faculty of Engineering, Hokkaido University, Sapporo 060-8628, Hokkaido, Japan ARTICLE HISTORY Compiled April 30, 2025 ABSTRACT High-entropy alloys have attracted attention for their exceptional mechanical properties and thermal stability. To solve this problem, machine learning techniques have been increasingly employed for property prediction and high-throughput screening. Nevertheless, highly accurate nonlinear models often suffer from a lack of interpretability, which is a major limitation. In this study, we focus on local data structures that emerge from the greedy search behavior inherent to experimental data acquisition. By introducing a linear and low-dimensional mixture regression model, we strike a balance between predictive performance and model interpretability. In addition, we develop an algorithm that simultaneously performs prediction and feature selection by considering multiple candidate descriptors. Through a case study on high-entropy alloys, this study introduces a method that combines anchor-guided clustering and sparse linear modeling to address biased data structures arising from greedy exploration in materials science. KEYWORDS Sparse modeling; Mixed linear model; Bayesian inference; Materials informatics; Data-driven science; High-entropy alloys 1. Introduction In recent years, high-entropy alloys (HEAs) have garnered attention as next-generation materials for their outstanding mechanical properties, thermal stability, and corrosion resistance [1,2]. Unlike conventional alloy designs, HEAs--also referred to as multi-principal element alloys--comprise multiple (typically five or more) principal elements, offering a high degree of chemical and structural freedom. This unique composition enables the exploration of novel properties unattainable in traditional materials systems.