Large language model-enabled automated data extraction for concrete materials informatics

The promise of data-driven materials discovery remains constrained by the scarcity of large, high-quality, and accessible experimental datasets. Here, we introduce a generalizable large language model (LLM)-powered pipeline for automated extraction and structuring of materials data from unstructured scientific literature, using concrete materials as a representative and particularly challenging example. The pipeline exhibits robust performance across a broad range of LLMs and achieves an F 1 score of up to 0.98 for diverse composition–process–property attributes. Within one hour, it extracts nearly 9000 high-quality records with over 100 attributes from a corpus screened from more than 27,000 publications, enabling the construction of the largest open laboratory database for blended cement concrete. Machine learning analyses underscore the importance of large, diverse, and information-rich datasets for enhancing both in-distribution accuracy and out-of-distribution generalization to unseen materials. The proposed pipeline is readily adaptable to other materials domains and accelerates the development of scalable data infrastructures for materials informatics.

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Publication Details

Journal
npj Computational Materials
Published
2026-09-14
DOI
https://doi.org/10.1038/s41524-026-02304-6
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
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article

Large language model-enabled automated data extraction for concrete materials informatics

Kengran Yang, Zhanzhao Li, Kai Gong, Qiyao He
npj Computational Materials
Machine Learning in Materials Science
article

Large language model-enabled automated data extraction for concrete materials informatics

Kengran Yang, Zhanzhao Li, Kai Gong, Qiyao He
article en

Abstract

The promise of data-driven materials discovery remains constrained by the scarcity of large, high-quality, and accessible experimental datasets. Here, we introduce a generalizable large language model (LLM)-powered pipeline for automated extraction and structuring of materials data from unstructured scientific literature, using concrete materials as a representative and particularly challenging example. The pipeline exhibits robust performance across a broad range of LLMs and achieves an F 1 score of up to 0.98 for diverse composition–process–property attributes. Within one hour, it extracts nearly 9000 high-quality records with over 100 attributes from a corpus screened from more than 27,000 publications, enabling the construction of the largest open laboratory database for blended cement concrete. Machine learning analyses underscore the importance of large, diverse, and information-rich datasets for enhancing both in-distribution accuracy and out-of-distribution generalization to unseen materials. The proposed pipeline is readily adaptable to other materials domains and accelerates the development of scalable data infrastructures for materials informatics.

npj Computational Materials
Princeton University (US), Kennedy Center (DK), Rice University (US)
Industry, innovation and infrastructure
Openalex Percentile: Top 74%
Machine Learning in Materials Science
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