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

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Authors: Yutong GUO, Chao Yang
Cited by: 2
References: 116

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.

Fields of Study & Subjects

High Entropy Alloys Studies Machine Learning in Materials Science High-Temperature Coating Behaviors

Publication details

Journal / source
Metals
Publisher
MDPI AG
Volume
16
Issue
2
Pages
162–162
Publication date
29 January 2026
Language
EN