English

Large language models in materials science and the need for open-source approaches

Computation and Language 2025-11-17 v1 Materials Science

Abstract

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling, and multi-agent experimental systems. We highlight how LLMs extract valuable information such as synthesis conditions from text, learn structure-property relationships, and can coordinate agentic systems integrating computational tools and laboratory automation. While progress has been largely dependent on closed-source commercial models, our benchmark results demonstrate that open-source alternatives can match performance while offering greater transparency, reproducibility, cost-effectiveness, and data privacy. As open-source models continue to improve, we advocate their broader adoption to build accessible, flexible, and community-driven AI platforms for scientific discovery.

Keywords

Cite

@article{arxiv.2511.10673,
  title  = {Large language models in materials science and the need for open-source approaches},
  author = {Fengxu Yang and Weitong Chen and Jack D. Evans},
  journal= {arXiv preprint arXiv:2511.10673},
  year   = {2025}
}

Comments

16 pages, 5 figures

R2 v1 2026-07-01T07:36:28.101Z