Crystalline Material Discovery in the Era of Artificial Intelligence

Abstract

Crystalline materials, with their symmetrical and periodic structures, possess a diverse array of properties and have been widely used in various fields, e.g., sustainable development. To discover crystalline materials, traditional experimental and computational approaches are often time-consuming and expensive. In these years, thanks to the explosive amount of crystalline materials data, great interest has been given to data-driven materials discovery. Particularly, recent advancements have exploited the expressive representation ability of deep learning to model the highly complex atomic systems within crystalline materials, opening up new avenues for fast and accurate materials discovery. These works typically focus on four types of tasks, including physicochemical property prediction, crystalline material synthesis, aiding characterization, and force field development; these tasks are essential for scientific research and development in crystalline materials science. Despite the remarkable progress, there is still a lack of systematic research to summarize their correlations, distinctions, and limitations. To fill this gap, we systematically investigated the progress made in deep learning-based material discovery in recent years. We first introduce several data representations of the crystalline materials. Based on the representations, we summarize various fundamental deep learning models and their tailored usages in material discovery tasks. We also point out the remaining challenges and propose several future directions. The main goal of this review is to offer comprehensive and valuable insights and foster progress in the intersection of artificial intelligence and material science.