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Large language model agents are becoming increasingly capable at web-centric tasks such as information retrieval, complex reasoning. These emerging capabilities have given rise to surge research interests in developing LLM agent for…

Computation and Language · Computer Science 2026-04-02 Yu Li , Lehui Li , Lin Chen , Qingmin Liao , Fengli Xu , Yong Li

Artificial intelligence is reshaping scientific discovery, yet its use in materials research remains limited by fragmented computational ecosystems, reproducibility challenges, and dependence on commercial large language models (LLMs). Here…

Artificial Intelligence · Computer Science 2025-12-16 Jaehyung Lee , Justin Ely , Kent Zhang , Akshaya Ajith , Charles Rhys Campbell , Kamal Choudhary

Artificial Intelligence (AI) in materials science is driving significant advancements in the discovery of advanced materials for energy applications. The recent GNoME protocol identifies over 380,000 novel stable crystals. From this, we…

Materials Science · Physics 2025-10-01 Paolo De Angelis , Giovanni Trezza , Giulio Barletta , Pietro Asinari , Eliodoro Chiavazzo

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…

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

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 advancement of data-driven materials science is currently constrained by a fundamental bottleneck: the vast majority of historical experimental data remains locked within the unstructured text and rasterized figures of legacy scientific…

Databases · Computer Science 2026-02-04 Yue Wu , Tianhao Su , Shunbo Hu , Deng Pan

We report the machine learning (ML)-based approach allowing thermoelectric generator (TEG) efficiency evaluation directly from 5 parameters: 2 physical properties - carriers density and energy gap, and 3 engineering parameters - external…

Materials Science · Physics 2024-08-23 Anastasiia Tukmakova , Patrizio Graziosi

The advent of natural language processing and large language models (LLMs) has revolutionized the extraction of data from unstructured scholarly papers. However, ensuring data trustworthiness remains a significant challenge. In this paper,…

Materials Science · Physics 2024-08-06 Chinedu Ekuma

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Artificial Intelligence · Computer Science 2025-12-23 Zeyu Xia , Jinzhe Ma , Congjie Zheng , Shufei Zhang , Yuqiang Li , Hang Su , P. Hu , Changshui Zhang , Xingao Gong , Wanli Ouyang , Lei Bai , Dongzhan Zhou , Mao Su

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

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…

The exponential growth of scientific literature poses unprecedented challenges for researchers attempting to synthesize knowledge across rapidly evolving fields. We present \textbf{Agentic AutoSurvey}, a multi-agent framework for automated…

Information Retrieval · Computer Science 2025-09-24 Yixin Liu , Yonghui Wu , Denghui Zhang , Lichao Sun

The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature…

Information Retrieval · Computer Science 2025-07-01 Kexin Chen , Yuyang Du , Junyou Li , Hanqun Cao , Menghao Guo , Xilin Dang , Lanqing Li , Jiezhong Qiu , Pheng Ann Heng , Guangyong Chen

Data-driven research in Additive Manufacturing (AM) has gained significant success in recent years. This has led to a plethora of scientific literature to emerge. The knowledge in these works consists of AM and Artificial Intelligence (AI)…

Information Retrieval · Computer Science 2024-07-29 Mutahar Safdar , Jiarui Xie , Andrei Mircea , Yaoyao Fiona Zhao

Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…

Materials Science · Physics 2026-02-03 Shoeb Athar , Adrien Mecibah , Philippe Jund

Large language models (LLMs) are catalyzing the development of autonomous AI research agents for scientific and engineering discovery. We present FM Agent, a novel and general-purpose multi-agent framework that leverages a synergistic…

Advancements in machine learning and artificial intelligence are transforming materials discovery. Yet, the availability of structured experimental data remains a bottleneck. The vast corpus of scientific literature presents a valuable and…

Artificial Intelligence · Computer Science 2023-12-20 Mehrad Ansari , Seyed Mohamad Moosavi

Reliable artificial-intelligence models have the potential to accelerate the discovery of materials with optimal properties for various applications, including superconductivity, catalysis, and thermoelectricity. Advancements in this field…

Materials Science · Physics 2023-06-07 Thomas A. R. Purcell , Matthias Scheffler , Luca M. Ghiringhelli , Christian Carbogno

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce…

Materials Science · Physics 2024-07-02 Kamal Choudhary