Large Language Models for High-Entropy Alloys: Literature Mining, Design Orchestration, and Evaluation Standards

High-entropy alloys (HEAs) present a fundamental design paradox: their exceptional properties arise from complex, high-dimensional composition–process–microstructure–property (CPMP) relationships, yet the knowledge needed to navigate this space is fragmented across a vast and unstructured literature. Large language models (LLMs) offer a transformative interface to this complexity. By extracting structured facts from text, they can convert dispersed and heterogeneous evidence (i.e., findings scattered across many studies and reported with inconsistent test protocols or characterization standards) into queryable knowledge graphs. Through code generation and tool composition, they can automate simulation pipelines, surrogate model construction, and inverse design workflows. This review analyzes how LLMs can augment key stages of HEA research—from intelligent literature mining and multimodal data integration (using LLMs to automatically extract and structure data from texts and to combine information across text, images, and other data sources) to model-driven design and closed-loop experimentation—illustrated by emerging case studies. We propose concrete evaluation protocols that measure direct scientific utility, including knowledge-graph completeness, workflow setup efficiency, and experimental validation hit rates. We also confront practical limitations: data sparsity and noise, model hallucination, domain bias (where models may exhibit superior predictive performance for specific, well-represented alloy systems over others due to imbalances in training data), and the imperative for reproducible infrastructure. We argue that domain-specialized LLMs, embedded within grounded, verifiable research systems, can not only accelerate HEA discovery but also standardize the representation, sharing, and reuse of community knowledge.

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Publication Details

Journal
Metals
Published
2026-01-29
DOI
https://doi.org/10.3390/met16020162
Primary Topic
High Entropy Alloys Studies
Type
article
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article

Large Language Models for High-Entropy Alloys: Literature Mining, Design Orchestration, and Evaluation Standards

Yutong GUO, Chao Yang
Metals
High Entropy Alloys Studies
article

Large Language Models for High-Entropy Alloys: Literature Mining, Design Orchestration, and Evaluation Standards

Yutong GUO, Chao Yang
article en

Abstract

High-entropy alloys (HEAs) present a fundamental design paradox: their exceptional properties arise from complex, high-dimensional composition–process–microstructure–property (CPMP) relationships, yet the knowledge needed to navigate this space is fragmented across a vast and unstructured literature. Large language models (LLMs) offer a transformative interface to this complexity. By extracting structured facts from text, they can convert dispersed and heterogeneous evidence (i.e., findings scattered across many studies and reported with inconsistent test protocols or characterization standards) into queryable knowledge graphs. Through code generation and tool composition, they can automate simulation pipelines, surrogate model construction, and inverse design workflows. This review analyzes how LLMs can augment key stages of HEA research—from intelligent literature mining and multimodal data integration (using LLMs to automatically extract and structure data from texts and to combine information across text, images, and other data sources) to model-driven design and closed-loop experimentation—illustrated by emerging case studies. We propose concrete evaluation protocols that measure direct scientific utility, including knowledge-graph completeness, workflow setup efficiency, and experimental validation hit rates. We also confront practical limitations: data sparsity and noise, model hallucination, domain bias (where models may exhibit superior predictive performance for specific, well-represented alloy systems over others due to imbalances in training data), and the imperative for reproducible infrastructure. We argue that domain-specialized LLMs, embedded within grounded, verifiable research systems, can not only accelerate HEA discovery but also standardize the representation, sharing, and reuse of community knowledge.

MetalsVol. 16(2)
Dalian University of Foreign Languages (CN), Shanghai Jiao Tong University (CN), Inner Mongolia University (CN), Dalian University of Technology (CN), Dalian University (CN), Inner Mongolia Electric Power Survey & Design Institute (China) (CN)
Industry, innovation and infrastructure
Openalex Percentile: Top 74%
High Entropy Alloys Studies
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