Predictive Modeling of High-Entropy Alloys and Amorphous Metallic Alloys Using Machine Learning.

High entropy alloys and amorphous metallic alloys represent two distinct classes of advanced alloy materials, each with unique structural characteristics. Their emergence has garnered considerable interest across the materials science and engineering communities, driven by their promising properties, including exceptional strength. However, their extensive compositional diversity poses substantial challenges for systematic exploration, as traditional experimental approaches and high-throughput calculations struggle to efficiently navigate this vast space. While the recent development in data-driven materials discovery could potentially help, such efforts are hindered by the scarcity of comprehensive data and the lack of robust predictive tools that can effectively link alloy composition with specific properties. To address these challenges, we have deployed a machine-learning-based workflow for feature selection and statistical analysis to afford predictive models that accelerate the data-driven discovery and optimization of these advanced materials. Our methodology is validated through two case studies: (i) a regression analysis of the bulk modulus, and (ii) a classification analysis based on glass-forming ability. The Bayesian-optimized regression model trained for the prediction of bulk modulus achieved an