High Entropy Alloys Database generated with Large Language Model

High entropy alloys (HEAs) represent a promising area in materials science, but systematic analysis of the extensive literature remains a challenge. In this study, we used Natural Language Processing (NLP) techniques to analyze 4,625 scientific articles from a restricted corpus representing publisher-accessible literature, successfully identifying and characterizing 12,427 of different high entropy alloys. Through prompt engineering and experiments with Large Language Models (LLMs), including mamba-transformer hybrid architectures, we developed a structured database that captures important parameters such as alloy compositions, phase numbers and crystallographic structures. In our analysis, we distinguish between theoretical and experimental studies, considering specific methodological details for each category. For theoretical work, we have systematically documented modeling approaches and key computational parameters, while experimental studies are cataloged with their synthesis methods and critical processing conditions. This database represents a large-scale, automated extraction of HEA research data. The accuracy of the data ranges from 78.7% for HEA phase identification to 94.3% for HEA composition.

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Publication Details

Journal
Scientific Data
Published
2026-03-05
DOI
https://doi.org/10.1038/s41597-026-06930-z
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
0.00

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article

High Entropy Alloys Database generated with Large Language Model

Alexandre Nominé, Uroš Cvelbar, Janez Zavašnik, Vladimir Chizhevskiy et al.
Scientific Data
Machine Learning in Materials Science
article

High Entropy Alloys Database generated with Large Language Model

Alexandre Nominé, Uroš Cvelbar, Janez Zavašnik, Vladimir Chizhevskiy, Salah-eddine Benrazzouq, Gordana Marković
article en

Abstract

High entropy alloys (HEAs) represent a promising area in materials science, but systematic analysis of the extensive literature remains a challenge. In this study, we used Natural Language Processing (NLP) techniques to analyze 4,625 scientific articles from a restricted corpus representing publisher-accessible literature, successfully identifying and characterizing 12,427 of different high entropy alloys. Through prompt engineering and experiments with Large Language Models (LLMs), including mamba-transformer hybrid architectures, we developed a structured database that captures important parameters such as alloy compositions, phase numbers and crystallographic structures. In our analysis, we distinguish between theoretical and experimental studies, considering specific methodological details for each category. For theoretical work, we have systematically documented modeling approaches and key computational parameters, while experimental studies are cataloged with their synthesis methods and critical processing conditions. This database represents a large-scale, automated extraction of HEA research data. The accuracy of the data ranges from 78.7% for HEA phase identification to 94.3% for HEA composition.

Scientific Data
Centre National de la Recherche Scientifique (FR), Jožef Stefan Institute (SI), Max-Planck-Institut für Nachhaltige Materialien (DE), Jožef Stefan International Postgraduate School (SI), Institute for Technology of Nuclear and other Mineral Raw Materials (RS), Université de Lorraine (FR)
Javna Agencija za Raziskovalno Dejavnost RS, Erasmus+, HORIZON EUROPE European Innovation Council
Openalex Percentile: Top 36%
Machine Learning in Materials Science
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