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The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first…

Machine Learning · Computer Science 2026-03-10 Subham Ghosh , Abhishek Tewari

Large language models (LLMs) offer new opportunities for automated data extraction and property prediction across materials science, yet their use in superconductivity research remains limited. Here we construct a large experimental…

Materials Science · Physics 2025-12-12 Suman Itani , Yibo Zhang , Ranjit Itani , Jiadong Zang

We present a data-driven approach for accelerating the discovery of high-performance CoSb$_3$-based skutterudites by curating a comprehensive dataset of compositions with various filler elements from over 300 research articles. Leveraging…

Materials Science · Physics 2026-04-08 Yagnik Bandyopadhyay , Dylan Noel Serrao , Houlong L. Zhuang

The design of sustainable materials requires access to materials performance and sustainability data from literature corpus in an organized, structured and automated manner. Natural language processing approaches, particularly large…

A comprehensive database of magnetic materials is valuable for researching the properties of magnetic materials and discovering new ones. This article introduces a novel workflow that leverages large language models for extracting key…

Materials Science · Physics 2024-01-12 Yibo Zhang , Suman Itani , Kamal Khanal , Emmanuel Okyere , Gavin Smith , Koichiro Takahashi , Jiadong Zang

Accurate and comprehensive material databases extracted from research papers are crucial for materials science and engineering, but their development requires significant human effort. With large language models (LLMs) transforming the way…

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…

Materials Science · Physics 2026-04-28 Zhanzhao Li , Kengran Yang , Qiyao He , Kai Gong

This study presents a curated thermoelectric material database, teMatDb, constructed by digitizing literature-reported data. It includes temperature-dependent thermoelectric properties (TEPs), Seebeck coefficient, electrical resistivity,…

Materials Science · Physics 2025-07-28 Byungki Ryu , Ji Hui Son , Sungjin Park , Jaywan Chung , Hye-Jin Lim , SuJi Park , Yujeong Do , SuDong Park

In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…

Materials Science · Physics 2020-10-28 Kamal Choudhary , Kevin Garrity , Francesca Tavazza

New discoveries in chemistry and materials science, with increasingly expanding volume of requisite knowledge and experimental workload, provide unique opportunities for machine learning (ML) to take critical roles in accelerating research…

Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…

Materials Science · Physics 2022-12-14 Luis M. Antunes , Keith T. Butler , Ricardo Grau-Crespo

Large Language Models (LLMs) are increasingly utilized for large-scale extraction and organization of unstructured data owing to their exceptional Natural Language Processing (NLP) capabilities. Empowering materials design, vast amounts of…

Digital Libraries · Computer Science 2025-12-11 Wenkai Ning , Musen Li , Jeffrey R. Reimers , Rika Kobayashi

Thermoelectric materials can generate clean energy by transforming waste heat into electricity. The effectiveness of thermoelectric materials is measured by the dimensionless figure of merit, ZT. The quest for high ZT materials has drawn…

Materials Science · Physics 2025-09-03 Chung T. Ma , S. Joseph Poon

This research was focused on the efficient collection of experimental Metal-Organic Framework (MOF) data from scientific literature to address the challenges of accessing hard-to-find data and improving the quality of information available…

Materials Science · Physics 2024-04-23 Wonseok Lee , Yeonghun Kang , Taeun Bae , Jihan Kim

Machine Learning (ML) driven discovery of novel and efficient thermoelectric (TE) materials warrants experimental TE datasets of high volume, diversity, and quality. While the largest publicly available dataset, Starrydata2, has a high data…

Materials Science · Physics 2025-12-23 Shoeb Athar , Adrien Mecibah , Philippe Jund

With the exponential increase in online scientific literature, identifying reliable domain-specific data has become increasingly important but also very challenging. Manual data collection and filtering for domain-specific scientific…

Information Retrieval · Computer Science 2026-03-10 Nikita Gautam , Doina Caragea , Ignacio Ciampitti , Federico Gomez

Large Language Models (LLMs) have made significant progress in reasoning, demonstrating their capability to generate human-like responses. This study analyzes the problem-solving capabilities of LLMs in the domain of thermodynamics. A…

Computational Engineering, Finance, and Science · Computer Science 2025-12-18 Rebecca Loubet , Pascal Zittlau , Luisa Vollmer , Marco Hoffmann , Sophie Fellenz , Fabian Jirasek , Heike Leitte , Hans Hasse

The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on manual curation and partial…

Large, open datasets can accelerate ecological research, particularly by enabling researchers to develop new insights by reusing datasets from multiple sources. However, to find the most suitable datasets to combine and integrate,…

Digital Libraries · Computer Science 2025-10-07 Zehao Lu , Thijs L van der Plas , Parinaz Rashidi , W Daniel Kissling , Ioannis N Athanasiadis

As the application of large language models in various fields continues to expand, materials science also ushers in opportunities for AI-driven innovation. The traditional way of relying on manual search for materials science-related…

Artificial Intelligence · Computer Science 2024-11-14 Chao Huang , Huichen Xiao , Chen Chen , Chunyan Chen , Yi Zhao , Shiyu Du , Yiming Zhang , He Sha , Ruixin Gu
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