A physics-informed feature engineering approach to use machine learning with limited amounts of data for alloy design: shape memory alloy demonstration

Decades of global research and development initiatives such as Integrated Computational Materials Engineering (ICME) [2][3] and the Materials Genome Initiative (MGI) [4] have demonstrated the ability for both physics-based and data-driven computations to accelerate the discovery and deployment of new alloys. It is established that machine learning (ML) can model process-structure-property relationships of alloys [5][6]. Of equal or greater impact, ML can greatly reduce the number of physics-based experiments and calculations needed to discover and design new materials with optimal properties [7][8][9]. However, the robust prediction of a new alloy and its processing designed to meet a desired, yet not previously achieved performance remains an open challenge; one that is met in this work. In other sects of materials science and engineering where new materials have been successfully predicted, the formulation of effective data descriptors, or "feature engineering," has emerged as a critical data pre-processing step to enable better performances from ML. Most such studies have focused on using high-throughput physics-based calculations together with chemical element descriptors to assist ML prediction [7][9].