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

November 10, 2025 ยท Declared Dead ยท ๐Ÿ› arXiv.org

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Authors Fengxu Yang, Weitong Chen, Jack D. Evans arXiv ID 2511.10673 Category cs.CL: Computation & Language Cross-listed cond-mat.mtrl-sci Citations 0 Venue arXiv.org Last Checked 6 months ago
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.
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