Ab initio artificial intelligence: Future research of Materials Genome Initiative

Abstract The marriage of artificial intelligence (AI) and Materials Genome Initiative (MGI) could profoundly change the landscape of modern materials research, leading to a new paradigm of data‐driven and AI‐driven materials discovery. In this perspective, we will give an overview on the central role of AI in the MGI research. In particular, an emerging research field of ab initio AI, which applies state‐of‐the‐art AI techniques to help solve bottleneck problems of ab initio computation, will be introduced. The development of ab initio AI will greatly accelerate high‐throughput computation, promote the construction of large materials database, and open new opportunities for future research of MGI.