AI Applications through the Whole Life Cycle of Material Discovery

Summary We provide a review of machine learning (ML) tools for material discovery and sophisticated applications of different ML strategies. Although there have been a few published reviews on artificial intelligence (AI) for materials with an emphasis on a single material system or individual methods, this paper focuses on an application-based perspective in AI-enhanced material discovery. It shows how AI strategies are applied through material discovery stages (including characterization, property prediction, synthesis, and theory paradigm discovery). Also, by referring to the ML tutorial, readers can acquire a better understanding of the exact functions of ML methods in each application and how these methods work to realize the targets. We are aiming to enable a better integration of AI methods with the material discovery process. The keys to successful applications of AI in material discovery and challenges to be addressed are also highlighted.