Quantum and Hybrid Machine‐Learning Models for Materials‐Science Tasks

ABSTRACT Quantum computing has become increasingly practical in solving real‐world problems due to advances in hardware and algorithms. In this paper, we aim to design, apply, and evaluate quantum machine learning and hybrid quantum‐classical models in a few practical materials science tasks, i.e., predicting stacking fault energies and solutes that can ductilize magnesium. To this end, we adopt two different representative quantum algorithms, i.e., quantum support vector machines (QSVM) and quantum neural networks (QNN), and adjust them to our application scenarios. We systematically test the performance with respect to the hyperparameters of selected ansatzes. Eventually, we construct quantum models with optimized parameters for regression and classification that predict targeted solutes based on the elemental volumes, electronegativities, and bulk moduli of chemical elements. We identify a few combinations of hyperparameters that yield validation scores of approximately 90% for QSVM and hybrid QNN in both tasks.