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As data continues to grow in scale and complexity, preparing, transforming, and analyzing it remains labor-intensive, repetitive, and difficult to scale. Since data contains knowledge and AI learns knowledge from it, the alignment between…

Artificial Intelligence · Computer Science 2025-10-07 Yanjie Fu , Dongjie Wang , Wangyang Ying , Xinyuan Wang , Xiangliang Zhang , Huan Liu , Jian Pei

Data-driven artificial intelligence (AI) approaches are fundamentally transforming the discovery of new materials. Despite the unprecedented availability of materials data in the scientific literature, much of this information remains…

Artificial Intelligence · Computer Science 2026-01-29 Di Zhang , Xue Jia , Tran Ba Hung , Seong Hoon Jang , Linda Zhang , Ryuhei Sato , Yusuke Hashimoto , Toyoto Sato , Kiyoe Konno , Shin-ichi Orimo , Hao Li

Scientific discovery is often slowed by the manual development of computational tools needed to analyze complex experimental data. Building such tools is costly and time-consuming because scientists must iteratively review literature, test…

Artificial Intelligence · Computer Science 2026-05-19 Alistair Turcan , Kexin Huang , Lei Li , Martin Jinye Zhang

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

We present an autonomous large language model (LLM) agent for end-to-end, data-driven materials theory development. The model can choose an equation form, generate and run its own code, and test how well the theory matches the data without…

Artificial Intelligence · Computer Science 2026-04-23 Samuel Onimpa Alfred , Veera Sundararaghavan

Automating science laboratories enables faster, safer, more accurate, and more reproducible execution of protocols, accelerating the discovery and testing of new materials, drugs, and more. However, setting up and running autonomous labs…

Artificial Intelligence · Computer Science 2026-05-19 Angelos Angelopoulos , James F. Cahoon , Ron Alterovitz

Large language models (LLMs) have moved far beyond their initial form as simple chatbots, now carrying out complex reasoning, planning, writing, coding, and research tasks. These skills overlap significantly with those that human scientists…

Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and…

The rapid evolution of artificial intelligence, particularly large language models, presents unprecedented opportunities for materials science research. We proposed and developed an AI materials scientist named MatPilot, which has shown…

Physics and Society · Physics 2024-11-14 Ziqi Ni , Yahao Li , Kaijia Hu , Kunyuan Han , Ming Xu , Xingyu Chen , Fengqi Liu , Yicong Ye , Shuxin Bai

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

Advancements in retrieving accessible information have evolved faster in the last few years compared to the decades since the internet's creation. Search engines, like Google, have been the number one way to find relevant data. They have…

Information Retrieval · Computer Science 2025-03-28 Karanbir Singh , William Ngu

Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous systems, referred to as agents, that accelerate discovery…

The adoption of machine learning (ML) and deep learning methods has revolutionized molecular medicine by driving breakthroughs in genomics, transcriptomics, drug discovery, and biological systems modeling. The increasing quantity,…

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 recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To…

Machine Learning · Computer Science 2025-06-13 Mengsong Wu , YaFei Wang , Yidong Ming , Yuqi An , Yuwei Wan , Wenliang Chen , Binbin Lin , Yuqiang Li , Tong Xie , Dongzhan Zhou

Autoresearch offers a flexible paradigm for automating scientific tasks, in which an AI agent proposes, implements, evaluates, and refines candidate solutions against a quantitative objective. Here, we use composition-based…

Materials Science · Physics 2026-05-15 Matteo Cobelli , Stefano Sanvito

Many research areas rely on data from the web to gain insights and test their methods. However, collecting comprehensive research datasets often demands manually reviewing many web pages to identify and record relevant data points, which is…

Multiagent Systems · Computer Science 2025-12-29 Sunith Vallabhaneni , Thomas Berkane , Maimuna Majumder

Imagine decision-makers uploading data and, within minutes, receiving clear, actionable insights delivered straight to their fingertips. That is the promise of the AI Data Scientist, an autonomous Agent powered by large language models…

Artificial Intelligence · Computer Science 2025-08-26 Farkhad Akimov , Munachiso Samuel Nwadike , Zangir Iklassov , Martin Takáč

The AI community has been exploring a pathway to artificial general intelligence (AGI) by developing "language agents", which are complex large language models (LLMs) pipelines involving both prompting techniques and tool usage methods.…

Next-generation instruments for ground-based gamma-ray astronomy are marked by a substantial increase in complexity, featuring dozens of telescopes. This leap in scale introduces significant challenges in managing system operations and…

Instrumentation and Methods for Astrophysics · Physics 2025-03-04 D. Kostunin , V. Sotnikov , S. Golovachev , A. Strube