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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…

This paper explores the intersection of quantum computing and agentic AI by examining how quantum technologies can enhance the capabilities of autonomous agents, and, conversely, how agentic AI can support the advancement of quantum…

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

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

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…

Transformer-based large language models are rapidly advancing in the field of machine learning research, with applications spanning natural language, biology, chemistry, and computer programming. Extreme scaling and reinforcement learning…

Chemical Physics · Physics 2023-04-12 Daniil A. Boiko , Robert MacKnight , Gabe Gomes

The automation of scientific discovery represents a critical milestone in Artificial Intelligence (AI) research. However, existing agentic systems for science suffer from two fundamental limitations: rigid, pre-programmed workflows that…

Artificial Intelligence · Computer Science 2025-10-20 Ed Li , Junyu Ren , Xintian Pan , Cat Yan , Chuanhao Li , Dirk Bergemann , Zhuoran Yang

Large language models (LLM) exhibit broad utility but face limitations in quantum sensor development, stemming from interdisciplinary knowledge barriers and involving complex optimization processes. Here we present QCopilot, an LLM-based…

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

We demonstrate that large language model (LLM) agents can autonomously perform tensor network simulations of quantum many-body systems, achieving approximately 90% success rate across representative benchmark tasks. Tensor network methods…

Quantum Physics · Physics 2026-01-16 Weitang Li , Jiajun Ren , Lixue Cheng , Cunxi Gong

Autonomous materials research systems allow scientists to fail smarter, learn faster, and spend less resources in their studies. As these systems grow in number, capability, and complexity, a new challenge arises - how will they work…

Multiagent Systems · Computer Science 2023-03-21 A. Gilad Kusne , Austin McDannald

Autonomous agents driven by Large Language Models (LLMs) offer enormous potential for automation. Early proof of this technology can be found in various demonstrations of agents solving complex tasks, interacting with external systems to…

Quantum simulation is central to understanding and designing quantum systems across physics and chemistry. Yet it has barriers to access from both computational complexity and computational perspectives, due to the exponential growth of…

In this paper, we aim to improve the reasoning ability of large language models (LLMs) over knowledge graphs (KGs) to answer complex questions. Inspired by existing methods that design the interaction strategy between LLMs and KG, we…

Computation and Language · Computer Science 2024-02-20 Jinhao Jiang , Kun Zhou , Wayne Xin Zhao , Yang Song , Chen Zhu , Hengshu Zhu , Ji-Rong Wen

We envision "AI scientists" as systems capable of skeptical learning and reasoning that empower biomedical research through collaborative agents that integrate AI models and biomedical tools with experimental platforms. Rather than taking…

As particle accelerators grow in complexity, traditional control methods face increasing challenges in achieving optimal performance. This paper envisions a paradigm shift: a decentralized multi-agent framework for accelerator control,…

Accelerator Physics · Physics 2025-09-04 Antonin Sulc , Thorsten Hellert , Raimund Kammering , Hayden Hoschouer , Jason St. John

Recent advances on large language models (LLMs) enable researchers and developers to build autonomous language agents that can automatically solve various tasks and interact with environments, humans, and other agents using natural language…

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

Agentic systems, in which diverse agents cooperate to tackle challenging problems, are exploding in popularity in the AI community. However, existing agentic frameworks take a relatively narrow view of agents, apply a centralized model, and…

Multiagent Systems · Computer Science 2026-01-30 Alok Kamatar , J. Gregory Pauloski , Yadu Babuji , Ryan Chard , Mansi Sakarvadia , Daniel Babnigg , Kyle Chard , Ian Foster

Recent advances in agentic AI have enabled increasingly autonomous workflows, but existing systems still face substantial challenges in achieving reliable deployment in real-world scientific research. In this work, we present a safe,…

Artificial Intelligence · Computer Science 2026-04-16 Qibin Liu , Julia Gonski
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