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The advancements of large language models (LLMs) have piqued growing interest in developing LLM-based language agents to automate scientific discovery end-to-end, which has sparked both excitement and skepticism about their true…

We present a multi-agent system for automation of scientific research tasks, cmbagent (https://github.com/CMBAgents/cmbagent). The system is formed by about 30 Large Language Model (LLM) agents and implements a Planning & Control strategy…

This paper introduces Agent-Based Auto Research, a structured multi-agent framework designed to automate, coordinate, and optimize the full lifecycle of scientific research. Leveraging the capabilities of large language models (LLMs) and…

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

The paper surveys automated scientific discovery, from equation discovery and symbolic regression to autonomous discovery systems and agents. It discusses the individual approaches from a "big picture" perspective and in context, but also…

Artificial Intelligence · Computer Science 2026-05-01 Stefan Kramer , Mattia Cerrato , Jannis Brugger , Sašo Džeroski , Ross King

The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional drug development--especially for small molecule…

Biomolecules · Quantitative Biology 2025-04-01 Bowen Gao , Yanwen Huang , Yiqiao Liu , Wenxuan Xie , Wei-Ying Ma , Ya-Qin Zhang , Yanyan Lan

This paper introduces AnalyticsGPT, an intuitive and efficient large language model (LLM)-powered workflow for scientometric question answering. This underrepresented downstream task addresses the subcategory of meta-scientific questions…

Computation and Language · Computer Science 2026-02-11 Khang Ly , Georgios Cheirmpos , Adrian Raudaschl , Christopher James , Seyed Amin Tabatabaei

Enterprises often maintain multiple databases for storing critical business data in siloed systems, resulting in inefficiencies and challenges with data interoperability. A key to overcoming these challenges lies in integrating disparate…

Databases · Computer Science 2025-11-11 Milena Trajanoska , Riste Stojanov , Dimitar Trajanov

Artificial Intelligence (AI) is accelerating the transformation of scientific research paradigms, not only enhancing research efficiency but also driving innovation. We introduce InternAgent, a unified closed-loop multi-agent framework to…

Modern scientific discovery increasingly requires coordinating distributed facilities and heterogeneous resources, forcing researchers to act as manual workflow coordinators rather than scientists. Advances in AI leading to AI agents show…

Artificial Intelligence · Computer Science 2025-09-15 Woong Shin , Renan Souza , Daniel Rosendo , Frédéric Suter , Feiyi Wang , Prasanna Balaprakash , Rafael Ferreira da Silva

Driven by curiosity, humans have continually sought to explore and understand the world around them, leading to the invention of various tools to satiate this inquisitiveness. Despite not having the capacity to process and memorize vast…

Artificial Intelligence · Computer Science 2024-01-11 Haojie Pan , Zepeng Zhai , Hao Yuan , Yaojia Lv , Ruiji Fu , Ming Liu , Zhongyuan Wang , Bing Qin

Scientific inquiry requires systems-level reasoning that integrates heterogeneous experimental data, cross-domain knowledge, and mechanistic evidence into coherent explanations. While Large Language Models (LLMs) offer inferential…

Artificial Intelligence · Computer Science 2026-01-09 Isabella A. Stewart , Markus J. Buehler

In the rapidly evolving field of artificial intelligence, the ability to harness and integrate knowledge across various domains stands as a paramount challenge and opportunity. This study introduces a novel approach to cross-domain…

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

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

AI agents have seen widespread adoption in information retrieval for scientific research, giving rise to tools such as Deep Research. However, existing retrieval agents mainly rely on keyword- or embedding-based methods. While effective at…

Computational Engineering, Finance, and Science · Computer Science 2026-05-25 Chenyang Shao , Fengli Xu , Yong Li

Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized…

Machine Learning · Computer Science 2025-03-06 Sizhe Liu , Yizhou Lu , Siyu Chen , Xiyang Hu , Jieyu Zhao , Yingzhou Lu , Yue Zhao

We present ScienceClaw + Infinite, a framework for autonomous scientific investigation in which independent agents conduct research without central coordination, and any contributor can deploy new agents into a shared ecosystem. The system…

Artificial Intelligence · Computer Science 2026-03-17 Fiona Y. Wang , Lee Marom , Subhadeep Pal , Rachel K. Luu , Wei Lu , Jaime A. Berkovich , Markus J. Buehler

Climate research is pivotal for mitigating global environmental crises, yet the accelerating volume of multi-scale datasets and the complexity of analytical tools have created significant bottlenecks, constraining scientific discovery to…

Artificial Intelligence · Computer Science 2026-04-28 Hao Wang , Jindong Han , Wei Fan , Hao Liu

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