Harnessing quantum power: Revolutionizing materials design through advanced quantum computation

Abstract

The design of advanced materials for applications in areas of photovoltaics, energy storage, and structural engineering has made significant strides. However, the rapid proliferation of candidate materials—characterized by structural complexity that complicates the relationships between features—presents substantial challenges in manufacturing, fabrication, and characterization. This review introduces a comprehensive methodology for materials design using cutting‐edge quantum computing, with a particular focus on quadratic unconstrained binary optimization (QUBO) and quantum machine learning (QML). We introduce the loop framework for QUBO‐empowered materials design, including constructing high‐quality datasets that capture critical material properties, employing tailored computational methods for precise material modeling, developing advanced figures of merit to evaluate performance metrics, and utilizing quantum optimization algorithms to discover optimal materials. In addition, we delve into the core principles of QML and illustrate its transformative potential in accelerating material discovery through a range of quantum simulations and innovative adaptations. The review also highlights advanced active learning strategies that integrate quantum artificial intelligence, offering a more efficient pathway to explore the vast, complex material design space. Finally, we discuss the key challenges and future opportunities for QML in material design, emphasizing their potential to revolutionize the field and facilitate groundbreaking innovations.