Classification Analysis of Transition Metal Compounds Using Quantum Machine Learning

Abstract Quantum machine learning (QML) leverages the potential of machine learning (ML) to explore the subtle patterns in huge datasets of complex nature with quantum advantages. QML accelerates materials research with active screening of chemical space, identifying novel materials for practical applications, and classifying structurally diverse materials given their measured properties. This study analyzes the performance of three efficient quantum machine learning algorithms viz., variational quantum classifier (VQC), quantum support vector classifier (QSVC), and quantum neural networks (QNN) for distinguishing transition metal chalcogenides (TMCs) from transitional metal oxides (TMOs). By employing feature selection, classical machine learning achieves 100% accuracy whereas QML achieves the highest performance of 99% and 98% for test and train data respectively on QSVC. Further, to extend the QML models for structural and functional analysis of materials that cannot be inferred directly from the formula, stability analysis, and magnetic nature analysis on 1000 and 500 materials are performed, respectively. The stability analysis achieves 78% accuracy with QSVC and the magnetic nature analysis achieves 88% with QNN establishing the competence of QML models. This study proves that QML models are remarkable in materials classification and analysis which fuels the task of materials discovery in the future.