Enterprise AI Analysis

Crystalline Material Discovery in the Era of Artificial Intelligence

Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery, traditional experimental and computational approaches are 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 efficient and accurate materials discovery. These works main focus on four types of tasks, including physicochemical property prediction, generative design of crystalline materials, aiding characterization, and accelerating theoretical computations. Despite the remarkable progress, there is still a lack of systematic investigation to summarize their distinctions and limitations. To fill this gap, we systematically investigated the progress of crystalline materials discovery using artificial intelligence made 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 various material discovery tasks. Finally, we highlight the remaining challenges and propose future directions.

Published: 09 March 2026 | Online AM: 09 February 2026 | Accepted: 19 January 2026 | Revised: 04 January 2026 | Received: 17 May 2025