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Crystalline Material Discovery in the Era of Artificial Intelligence

Zhenzhong Wang, Haowei Hua, Wanyu Lin, Ming Yang, Kay Chen Tan

ACM CSUR 2026 · published

DOI

Contribution

Maps the AI methods, representations, and open problems in crystalline material discovery.

Abstract

We survey recent progress in crystalline material discovery with artificial intelligence. The paper introduces common crystal representations, reviews deep learning models tailored to materials discovery tasks, and highlights remaining challenges and future directions.

BibTeX

@article{wang2026crystalline,
  title={Crystalline Material Discovery in the Era of Artificial Intelligence},
  author={Wang, Zhenzhong and Hua, Haowei and Lin, Wanyu and Yang, Ming and Tan, Kay Chen},
  journal={ACM Computing Surveys},
  year={2026},
  doi={10.1145/3794853},
}