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Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Computation and Language · Computer Science 2025-11-17 Fengxu Yang , Weitong Chen , Jack D. Evans

Large Language Models (LLMs) have emerged as a transformative power in enhancing natural language comprehension, representing a significant stride toward artificial general intelligence. The application of LLMs extends beyond conventional…

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

Large Language Models (LLMs) are catalyzing a paradigm shift in scientific discovery, evolving from task-specific automation tools into increasingly autonomous agents and fundamentally redefining research processes and human-AI…

Computation and Language · Computer Science 2025-09-18 Tianshi Zheng , Zheye Deng , Hong Ting Tsang , Weiqi Wang , Jiaxin Bai , Zihao Wang , Yangqiu Song

This paper presents a method for the automated collection and aggregation of unstructured data from diverse web sources, utilizing Large Language Models (LLMs). The primary challenge with existing techniques is their instability when the…

Databases · Computer Science 2026-04-21 Vsevolod Lazebnyi , Natalia Tereshkina , Maria Shabarina , Dmitriy Fedorov

As modern science becomes increasingly data-intensive, the ability to analyze and visualize large-scale, complex datasets is critical to accelerating discovery. However, many domain scientists lack the programming expertise required to…

Software Engineering · Computer Science 2025-12-01 Apu Kumar Chakroborti , Yi Ding , Lipeng Wan

The drug development process necessitates that pharmacologists undertake various tasks, such as reviewing literature, formulating hypotheses, designing experiments, and interpreting results. Each stage requires accessing and querying vast…

Computation and Language · Computer Science 2023-08-01 Hong Lu , Chuan Li , Yinheng Li , Jie Zhao

This study presents a framework for automated evaluation of dynamically evolving topic taxonomies in scientific literature using Large Language Models (LLMs). In digital library systems, topic modeling plays a crucial role in efficiently…

Computation and Language · Computer Science 2025-02-14 Zhiyin Tan , Jennifer D'Souza

Distilling underlying principles from data has historically driven scientific breakthroughs. However, conventional data-driven machine learning often produces complex models that lack interpretability and generalization due to insufficient…

Materials Science · Physics 2025-07-28 Zhilong Song , Qionghua Zhou , Chunjin Ren , Chongyi Ling , Minggang Ju , Jinlan Wang

Large Language Models (LLMs) demonstrate remarkable capabilities in replicating human tasks and boosting productivity. However, their direct application for data extraction presents limitations due to a prioritisation of fluency over…

Computation and Language · Computer Science 2024-06-13 Aman Ahluwalia , Suhrud Wani

Query understanding is essential in modern relevance systems, where user queries are often short, ambiguous, and highly context-dependent. Traditional approaches often rely on multiple task-specific Named Entity Recognition models to…

Information Retrieval · Computer Science 2025-09-15 Ping Liu , Jianqiang Shen , Qianqi Shen , Chunnan Yao , Kevin Kao , Dan Xu , Rajat Arora , Baofen Zheng , Caleb Johnson , Liangjie Hong , Jingwei Wu , Wenjing Zhang

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

Materials Science · Physics 2025-03-25 Balduin Katzer , Steffen Klinder , Katrin Schulz

As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based…

Artificial Intelligence · Computer Science 2026-02-03 Shuo Ren , Can Xie , Pu Jian , Zhenjiang Ren , Chunlin Leng , Jiajun Zhang

Search-based test generators are effective at producing unit tests with high coverage. However, such automatically generated tests have no meaningful test and variable names, making them hard to understand and interpret by developers. On…

Software Engineering · Computer Science 2025-06-12 Matteo Biagiola , Gianluca Ghislotti , Paolo Tonella

High-quality datasets are typically required for accomplishing data-driven tasks, such as training medical diagnosis models, predicting real-time traffic conditions, or conducting experiments to validate research hypotheses. Consequently,…

Information Retrieval · Computer Science 2025-09-03 Pengyue Li , Sheng Wang , Hua Dai , Zhiyu Chen , Zhifeng Bao , Brian D. Davison

In this paper, we describe the capabilities and constraints of Large Language Models (LLMs) within disparate academic disciplines, aiming to delineate their strengths and limitations with precision. We examine how LLMs augment scientific…

Large Language Models (LLMs) are a class of generative AI models built using the Transformer network, capable of leveraging vast datasets to identify, summarize, translate, predict, and generate language. LLMs promise to revolutionize…

Information Retrieval · Computer Science 2024-03-05 Chunhe Ni , Jiang Wu , Hongbo Wang , Wenran Lu , Chenwei Zhang

We address the task of hierarchical multi-label classification (HMC) of scientific documents at an industrial scale, where hundreds of thousands of documents must be classified across thousands of dynamic labels. The rapid growth of…

Artificial Intelligence · Computer Science 2024-12-09 Seyed Amin Tabatabaei , Sarah Fancher , Michael Parsons , Arian Askari

Designing effective data manipulation methods is a long standing problem in data lakes. Traditional methods, which rely on rules or machine learning models, require extensive human efforts on training data collection and tuning models.…

Artificial Intelligence · Computer Science 2024-05-13 Yichen Qian , Yongyi He , Rong Zhu , Jintao Huang , Zhijian Ma , Haibin Wang , Yaohua Wang , Xiuyu Sun , Defu Lian , Bolin Ding , Jingren Zhou

Scientific literature is increasingly siloed by complex language, static disciplinary structures, and potentially sparse keyword systems, making it cumbersome to capture the dynamic nature of modern science. This study addresses these…

Digital Libraries · Computer Science 2025-10-21 Mason Smetana , Lev Khazanovich