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Review | Open Access

Journal of Materials

Informatics

Li et al. J. Mater. Inf. 2026, 6, 10 DOI:10.20517/jmi.2025.87

Agentic material science

Chengbo Li , Nian Ran 1,2,* , Jianjun Liu 1,2,3,*
1,2
Keywords:
AI agents, material science,
material creation,
self-driving laboratories,
autonomous discovery,
materials informatics
Citation: Li, C.; Ran, N.;
Liu, J. Agentic material
science. J. Mater. Inf. 2026,
6, 10.
https://dx.doi.org/10.20517
/jmi.2025.87
Received: 15 Oct 2025
First Decision: 31 Oct
2025
Revised: 15 Nov 2025
Accepted: 25 Nov 2025 Abstract
Published: 30 Jan 2026
Artificial intelligence (AI) agents, leveraging capabilities in natural language understanding,
Academic Editor: multimodal knowledge fusion, and tool invocation, are driving material science towards a
Hao Li new stage of agent-driven. This article systematically reviews the progress of AI agents in
Copy Editor: material science. It highlights their core innovation in material knowledge processing,
Xing-Yue Zhang
Production Editor: structure design, and property calculation, significantly accelerating the materials design
Xing-Yue Zhang process. Furthermore, the article analyzes the impact of agents on experiments, which
promote the automation of material synthesis and characterization. The integration of
these capabilities is driving the development of self-driving laboratories, moving the field
towards end-to-end autonomous materials creation. By providing a comprehensive
overview of this rapidly developing field, this review aims to clarify the deep integration of
AI agents with material science, thereby accelerating the realization of on-demand material
design.

1 State Key Laboratory of High Performance Ceramics, Shanghai Institute of Ceramics Chinese Academy of Sciences, Shanghai 200050,
China.
2 Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
3 School of Chemistry and Materials Science, Hangzhou Institute for Advanced Study University of Chinese Academy of Sciences,
Hangzhou 310024, Zhejiang, China.

* Correspondence to: Dr. Nian Ran, Prof. Jianjun Liu, State Key Laboratory of High Performance Ceramics, Shanghai Institute of Ceramics
Chinese Academy of Sciences, Shanghai 200050, China. E-mail: rannian@mail.sic.ac.cn; jliu@mail.sic.ac.cn

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