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Research Article | Open Access

Journal of Materials

Informatics

Wang et al. J. Mater. Inf. 2026, 6, 9 DOI:10.20517/jmi.2025.69

Accelerating materials discovery via AI-Agent

integration of large language models and simulation
tools

Xian Wang , Qun Zeng , Dong-Hui Xu , Li Zhang , Gang Jiang , Mingli Yang 3,*
1,2
1
1
1
1,*
Keywords:
AI-Agent, large language
models, materials design,
simulation tools
Citation: Wang, X.;
Zeng, Q.; Xu, D. H.; Zhang, L.;
Jiang, G.; Yang, M.
Accelerating materials
discovery via AI-Agent
integration of large language
models and simulation tools.
J. Mater. Inf. 2026, 6, 9.
https://dx.doi.org/10.20517
/jmi.2025.69

Received: 31 Jul 2025
First Decision: 20 Aug
2025 Abstract
Revised: 15 Sep 2025 The integration of artificial intelligence (AI) with materials science is driving a paradigm
Accepted: 13 Oct 2025 shift in how functional materials are discovered and designed. In this work, we present an
Published: 28 Jan 2026
AI-Agent platform that leverages large language model-driven reasoning to assist users in
Academic Editors: designing and executing computational workflows for materials research. Rather than
Siqi Shi, Hao Li relying on rigid pipelines, the Agent interprets natural language prompts, dynamically
Copy Editor: assembles task-specific workflows from existing simulation tools, and executes
Xing-Yue Zhang
Production Editor: calculations accordingly. To illustrate its capabilities, we show two representative cases: (i)
Xing-Yue Zhang a goal-driven electronic structure calculation for periodic monolayer transition metal
dichalcogenides, and (ii) an inverse design of battery electrolyte additives based on
user-defined targets for molecular weight and frontier orbital energies. These examples
illustrate the Agent’s capacity to translate high-level design intent into coordinated
multi-tool operations, thereby streamlining complex workflows and lowering the entry
barrier for non-expert users. As AI continues to advance, the Agent is poised to become an

increasingly valuable partner in materials research, enhancing efficiency and improving
design quality, and enabling broader access to materials discovery.

1 Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics of Ministry of Education, Sichuan University,
Chengdu 610065, Sichuan, China.
2 School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, Singapore 637371, Singapore.
3 Research Center for Materials Genome Engineering, Sichuan University, Chengdu 610065, Sichuan, China.

* Correspondence to: Dr. Qun Zeng, Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics of Ministry
of Education, Sichuan University, Chengdu 610065, Sichuan, China. E-mail: zq84229@163.com; Prof. Mingli Yang, Research Center for
Materials Genome Engineering, Sichuan University, Chengdu 610065, Sichuan, China. E-mail: myang@scu.edu.cn

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