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Large language model (LLM)-based systems are increasingly deployed to conduct scientific research autonomously, yet whether their reasoning adheres to the epistemic norms that make scientific inquiry self-correcting is poorly understood.…

The rapid proliferation of scientific knowledge presents a grand challenge: transforming this vast repository of information into an active engine for discovery, especially in high-stakes domains like healthcare. Current AI agents, however,…

Artificial Intelligence · Computer Science 2025-10-14 Yinghao Zhu , Yifan Qi , Zixiang Wang , Lei Gu , Dehao Sui , Haoran Hu , Xichen Zhang , Ziyi He , Junjun He , Liantao Ma , Lequan Yu

The rapid advancement in capabilities of large language models (LLMs) raises a pivotal question: How can LLMs accelerate scientific discovery? This work tackles the crucial first stage of research, generating novel hypotheses. While recent…

Artificial Intelligence · Computer Science 2025-05-27 Aniketh Garikaparthi , Manasi Patwardhan , Lovekesh Vig , Arman Cohan

Autonomous scientific discovery with large language model (LLM)-based agents has recently made substantial progress, demonstrating the ability to automate end-to-end research workflows. However, existing systems largely rely on…

Computational Engineering, Finance, and Science · Computer Science 2026-01-29 Tengyue Xu , Zhuoyang Qian , Gaoge Liu , Li Ling , Zhentao Zhang , Biao Wu , Shuo Zhang , Ke Lu , Wei Shi , Ziqi Wang , Zheng Feng , Yan Luo , Shu Xu , Yongjin Chen , Zhibo Feng , Zhuo Chen , Bruce Yuan , Harry Wang , Kris Chen

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

Despite the remarkable progress of large language models (LLMs), the capabilities of standalone LLMs have begun to plateau when tackling real-world, complex tasks that require interaction with external tools and dynamic environments.…

Historically, scientific discovery has been a lengthy and costly process, demanding substantial time and resources from initial conception to final results. To accelerate scientific discovery, reduce research costs, and improve research…

Human-Computer Interaction · Computer Science 2025-06-18 Samuel Schmidgall , Yusheng Su , Ze Wang , Ximeng Sun , Jialian Wu , Xiaodong Yu , Jiang Liu , Michael Moor , Zicheng Liu , Emad Barsoum

To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential for constructing reaction databases, but it is currently…

Artificial Intelligence · Computer Science 2026-03-09 Yufan Chen , Ching Ting Leung , Bowen Yu , Jianwei Sun , Yong Huang , Linyan Li , Hao Chen , Hanyu Gao

Artificial intelligence (AI) is transforming the practice of science. Machine learning and large language models (LLMs) can generate hypotheses at a scale and speed far exceeding traditional methods, offering the potential to accelerate…

Artificial Intelligence · Computer Science 2025-12-18 Cristina Cornelio , Takuya Ito , Ryan Cory-Wright , Sanjeeb Dash , Lior Horesh

Discovering explicit physical laws has traditionally depended on human intuition and domain expertise. Recent advances in artificial intelligence, particularly large language models (LLMs), offer a new route to accelerate this process by…

Materials Science · Physics 2026-01-30 Bo Hu , Siyu Liu , Beilin Ye , Yun Hao , Yanhui Liu , Yang Lu , Ju Li , David J. Srolovitz , Tongqi Wen

Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the complex nature of scientific data. This survey presents a…

Computation and Language · Computer Science 2025-10-21 Ming Hu , Chenglong Ma , Wei Li , Wanghan Xu , Jiamin Wu , Jucheng Hu , Tianbin Li , Guohang Zhuang , Jiaqi Liu , Yingzhou Lu , Ying Chen , Chaoyang Zhang , Cheng Tan , Jie Ying , Guocheng Wu , Shujian Gao , Pengcheng Chen , Jiashi Lin , Haitao Wu , Lulu Chen , Fengxiang Wang , Yuanyuan Zhang , Xiangyu Zhao , Feilong Tang , Encheng Su , Junzhi Ning , Xinyao Liu , Ye Du , Changkai Ji , Pengfei Jiang , Cheng Tang , Ziyan Huang , Jiyao Liu , Jiaqi Wei , Yuejin Yang , Xiang Zhang , Guangshuai Wang , Yue Yang , Huihui Xu , Ziyang Chen , Yizhou Wang , Chen Tang , Jianyu Wu , Yuchen Ren , Siyuan Yan , Zhonghua Wang , Zhongxing Xu , Shiyan Su , Shangquan Sun , Runkai Zhao , Zhisheng Zhang , Dingkang Yang , Jinjie Wei , Jiaqi Wang , Jiahao Xu , Jiangtao Yan , Wenhao Tang , Hongze Zhu , Yu Liu , Fudi Wang , Yiqing Shen , Yuanfeng Ji , Yanzhou Su , Tong Xie , Hongming Shan , Chun-Mei Feng , Zhi Hou , Diping Song , Lihao Liu , Yanyan Huang , Lequan Yu , Bin Fu , Shujun Wang , Xiaomeng Li , Xiaowei Hu , Yun Gu , Ben Fei , Benyou Wang , Yuewen Cao , Minjie Shen , Jie Xu , Haodong Duan , Fang Yan , Hongxia Hao , Jielan Li , Jiajun Du , Yanbo Wang , Imran Razzak , Zhongying Deng , Chi Zhang , Lijun Wu , Conghui He , Zhaohui Lu , Jinhai Huang , Wenqi Shao , Yihao Liu , Siqi Luo , Yi Xin , Xiaohong Liu , Fenghua Ling , Yuqiang Li , Aoran Wang , Siqi Sun , Qihao Zheng , Nanqing Dong , Tianfan Fu , Dongzhan Zhou , Yan Lu , Wenlong Zhang , Jin Ye , Jianfei Cai , Yirong Chen , Wanli Ouyang , Yu Qiao , Zongyuan Ge , Shixiang Tang , Junjun He , Chunfeng Song , Lei Bai , Bowen Zhou

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…

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,…

Large language models (LLMs) have grown in their usage to provide support for question answering across numerous disciplines. The models on their own have already shown promise for answering basic questions, however fail quickly where…

Information Retrieval · Computer Science 2025-04-15 David Brett , Anniek Myatt

The exponential growth of academic publications poses challenges for the research process, such as literature review and procedural planning. Large Language Models (LLMs) have emerged as powerful AI tools, especially when combined with…

Applied Physics · Physics 2025-02-13 Joaquin Ramirez-Medina , Mohammadmehdi Ataei , Alidad Amirfazli

Scientific Machine Learning (SciML) integrates data-driven inference with physical modeling to solve complex problems in science and engineering. However, the design of SciML architectures, loss formulations, and training strategies remains…

Artificial Intelligence · Computer Science 2026-02-17 Qile Jiang , George Karniadakis

Recent advances in large language models (LLMs) and vision-language models (VLMs) have enabled powerful autonomous agents capable of complex reasoning and multi-modal tool use. Despite their growing capabilities, today's agent frameworks…

Artificial Intelligence · Computer Science 2025-06-12 Peiran Li , Xinkai Zou , Zhuohang Wu , Ruifeng Li , Shuo Xing , Hanwen Zheng , Zhikai Hu , Yuping Wang , Haoxi Li , Qin Yuan , Yingmo Zhang , Zhengzhong Tu

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

Automatic research with Large Language Models (LLMs) is rapidly gaining importance, driving the development of increasingly complex workflows involving multi-agent systems, planning, tool usage, code execution, and human-agent interaction…

Computation and Language · Computer Science 2025-10-09 Haofei Yu , Keyang Xuan , Fenghai Li , Kunlun Zhu , Zijie Lei , Jiaxun Zhang , Ziheng Qi , Kyle Richardson , Jiaxuan You

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