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Crystal structure generation with autoregressive large language modeling

Antunes, L. M., Butler, K. T. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2024) Crystal structure generation with autoregressive large language modeling. Nature Communications. ISSN 2041-1723 (In Press)

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Abstract/Summary

The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. However, most current methods for crystal structure prediction are computationally expensive, slowing the pace of innovation. Seeding structure prediction algorithms with quality generated candidates can overcome a major bottleneck. Here, we introduce CrystaLLM, a methodology for the versatile generation of crystal structures, based on the autoregressive large language modeling (LLM) of the Crystallographic Information File (CIF) format. Trained on millions of CIF files, CrystaLLM focuses on modeling crystal structures through text. CrystaLLM can produce plausible crystal structures for a wide range of inorganic compounds unseen in training, as demonstrated by ab initio simulations. Our approach challenges conventional representations of crystals, and demonstrates the potential of LLMs for learning effective models of crystal chemistry, which will lead to accelerated discovery and innovation in materials science.

Item Type:Article
Refereed:Yes
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:119153
Uncontrolled Keywords:large language models, crystal structure prediction, materials design
Publisher:Nature Publishing Group

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