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As Large Language Models (LLMs) become ubiquitous across various scientific domains, their lack of ability to perform complex tasks like running simulations or to make complex decisions limits their utility. LLM-based agents bridge this gap…

Computation and Language · Computer Science 2026-01-21 Anurag Acharya , Timothy Vega , Rizwan A. Ashraf , Anshu Sharma , Derek Parker , Robert Rallo

Fully automated self-driving laboratories are promising to enable high-throughput and large-scale scientific discovery by reducing repetitive labour. However, effective automation requires deep integration of laboratory knowledge, which is…

Artificial Intelligence · Computer Science 2025-09-30 Shuxiang Cao , Zijian Zhang , Mohammed Alghadeer , Simone D Fasciati , Michele Piscitelli , Mustafa Bakr , Peter Leek , Alán Aspuru-Guzik

The booming success of LLMs initiates rapid development in LLM agents. Though the foundation of an LLM agent is the generative model, it is critical to devise the optimal reasoning strategies and agent architectures. Accordingly, LLM agent…

AI agents could accelerate scientific discovery by automating hypothesis formation, experiment design, coding, execution, and analysis, yet existing benchmarks probe narrow skills in simplified settings. To address this gap, we introduce…

The rapid integration of Large Language Models (LLMs) into high-stakes domains necessitates reliable safety and compliance evaluation. However, existing static benchmarks are ill-equipped to address the dynamic nature of AI risks and…

Artificial Intelligence · Computer Science 2026-05-15 Yixu Wang , Xin Wang , Yang Yao , Xinyuan Li , Xibang Yang , Yan Teng , Xingjun Ma , Yingchun Wang

Agentic AI systems use specialized agents to handle tasks within complex workflows, enabling automation and efficiency. However, optimizing these systems often requires labor-intensive, manual adjustments to refine roles, tasks, and…

Computation and Language · Computer Science 2024-12-24 Kamer Ali Yuksel , Hassan Sawaf

The rise of large language models (LLMs) has sparked a surge of interest in agents, leading to the rapid growth of agent frameworks. Agent frameworks are software toolkits and libraries that provide standardized components, abstractions,…

Software Engineering · Computer Science 2025-12-02 Yanlin Wang , Xinyi Xu , Jiachi Chen , Tingting Bi , Wenchao Gu , Zibin Zheng

As data-driven methods, artificial intelligence (AI), and automated workflows accelerate scientific tasks, we see the rate of discovery increasingly limited by human decision-making tasks such as setting objectives, generating hypotheses,…

Multiagent Systems · Computer Science 2025-10-16 J. Gregory Pauloski , Kyle Chard , Ian T. Foster

From professional research to everyday planning, many tasks are bottlenecked by wide-scale information seeking, which is more repetitive than cognitively complex. With the rapid development of Large Language Models (LLMs), automated search…

Computation and Language · Computer Science 2025-08-29 Ryan Wong , Jiawei Wang , Junjie Zhao , Li Chen , Yan Gao , Long Zhang , Xuan Zhou , Zuo Wang , Kai Xiang , Ge Zhang , Wenhao Huang , Yang Wang , Ke Wang

Large Language Models (LLMs) have extended their impact beyond Natural Language Processing, substantially fostering the development of interdisciplinary research. Recently, various LLM-based agents have been developed to assist scientific…

The rapid development of large language model (LLM)-based agents has unlocked new possibilities for autonomous multi-turn reasoning and tool-augmented decision-making. However, their real-world deployment is hindered by severe…

Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm,…

Leveraging multiple Large Language Models(LLMs) has proven effective for addressing complex, high-dimensional tasks, but current approaches often rely on static, manually engineered multi-agent configurations. To overcome these constraints,…

Machine Learning · Computer Science 2025-07-21 Xiaowen Ma , Chenyang Lin , Yao Zhang , Volker Tresp , Yunpu Ma

With recent advances in Large Language Models (LLMs), Agentic AI has become phenomenal in real-world applications, moving toward multiple LLM-based agents to perceive, learn, reason, and act collaboratively. These LLM-based Multi-Agent…

Artificial Intelligence · Computer Science 2025-01-14 Khanh-Tung Tran , Dung Dao , Minh-Duong Nguyen , Quoc-Viet Pham , Barry O'Sullivan , Hoang D. Nguyen

The rise of powerful large language models (LLMs) has spurred a new trend in building LLM-based autonomous agents for solving complex tasks, especially multi-agent systems. Despite the remarkable progress, we notice that existing works are…

Artificial Intelligence · Computer Science 2025-03-11 Siyu Yuan , Kaitao Song , Jiangjie Chen , Xu Tan , Dongsheng Li , Deqing Yang

While large language model (LLM) multi-agent systems achieve superior reasoning performance through iterative debate, practical deployment is limited by their high computational cost and error propagation. This paper proposes AgentArk, a…

Artificial Intelligence · Computer Science 2026-05-26 Yinyi Luo , Yiqiao Jin , Weichen Yu , Mengqi Zhang , Srijan Kumar , Xiaoxiao Li , Weijie Xu , Xin Chen , Jindong Wang

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

As the focus in LLM-based coding shifts from static single-step code generation to multi-step agentic interaction with tools and environments, understanding which tasks will challenge agents and why becomes increasingly difficult. This is…

Artificial Intelligence · Computer Science 2026-04-02 Chris Ge , Daria Kryvosheieva , Daniel Fried , Uzay Girit , Kaivalya Hariharan

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a…

Artificial Intelligence · Computer Science 2026-02-04 Zhen Wang , Fan Bai , Zhongyan Luo , Jinyan Su , Kaiser Sun , Xinle Yu , Jieyuan Liu , Kun Zhou , Claire Cardie , Mark Dredze , Eric P. Xing , Zhiting Hu

Large Language Model (LLM) based agents have proved their ability to perform complex tasks like humans. However, there is still a large gap between open-sourced LLMs and commercial models like the GPT series. In this paper, we focus on…

Artificial Intelligence · Computer Science 2025-02-25 Dayuan Fu , Keqing He , Yejie Wang , Wentao Hong , Zhuoma Gongque , Weihao Zeng , Wei Wang , Jingang Wang , Xunliang Cai , Weiran Xu