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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

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

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

With the rapid development of Large Language Models (LLMs), AI agents have demonstrated increasing proficiency in scientific tasks, ranging from hypothesis generation and experimental design to manuscript writing. Such agent systems are…

Scientific workflow systems automate execution -- scheduling, fault tolerance, resource management -- but not the semantic translation that precedes it. Scientists still manually convert research questions into workflow specifications, a…

Artificial Intelligence · Computer Science 2026-04-24 Bartosz Balis , Michal Orzechowski , Piotr Kica , Michal Dygas , Michal Kuszewski

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

Open-source scientific software is abundant, yet most tools remain difficult to compile, configure, and reuse, sustaining a small-workshop mode of scientific computing. This deployment bottleneck limits reproducibility, large-scale…

Software Engineering · Computer Science 2026-01-08 Yi Wang , Zhenting Huang , Zhaohan Ding , Ruoxue Liao , Yuan Huang , Xinzijian Liu , Jiajun Xie , Siheng Chen , Linfeng Zhang

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

AI agents hold the potential to revolutionize scientific productivity by automating literature reviews, replicating experiments, analyzing data, and even proposing new directions of inquiry; indeed, there are now many such agents, ranging…

Large language models (LLMs) have enabled powerful advances in natural language understanding and generation. Yet their application to complex, real-world scientific workflows remain limited by challenges in memory, planning, and tool…

Scientific reasoning inherently demands integrating sophisticated toolkits to navigate domain-specific knowledge. Yet, current benchmarks largely overlook agents' ability to orchestrate tools for such rigorous workflows. To bridge this gap,…

The convergence of large language models and agents is catalyzing a new era of scientific discovery: Agentic Science. While the scientific method is inherently iterative, existing agent frameworks are predominantly static, narrowly scoped,…

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 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

AI agents are emerging as a dominant workload in a wide range of applications, promising to be the vehicle that delivers the promised benefits of AI to enterprises and consumers. Unlike conventional software or static inference, agentic…

Machine Learning · Computer Science 2025-07-29 Zain Asgar , Michelle Nguyen , Sachin Katti

Integration of artificial intelligent (AI) agents in higher education is transforming teaching, learning and administrative processes. Although existing AI agents effectively support individual tasks, their implementation remains fragmented…

Artificial Intelligence · Computer Science 2026-05-15 Vidya K Sudarshan , Anushka Sisodia , Reshma A Ramachandra , Sia Batra , Josephine Chong Leng Leng

While AI for Science (AI4S) serves as an analytical tool in the current research paradigm, it doesn't solve its core inefficiency. We propose "Agent for Science" (Agent4S)-the use of LLM-driven agents to automate the entire research…

Artificial Intelligence · Computer Science 2025-07-01 Boyuan Zheng , Zerui Fang , Zhe Xu , Rui Wang , Yiwen Chen , Cunshi Wang , Mengwei Qu , Lei Lei , Zhen Feng , Yan Liu , Yuyang Li , Mingzhou Tan , Jiaji Wu , Jianwei Shuai , Jia Li , Fangfu Ye

Recent advances in large language models (LLMs) have enabled agentic systems that translate natural language intent into executable scientific visualization (SciVis) tasks. Despite rapid progress, the community lacks a principled and…

Agentic AI systems - systems that can pursue goals through multi-step planning and tool-mediated action with limited direct supervision - are moving from experimental prototypes to enterprise deployments. This transition introduces tensions…

Computers and Society · Computer Science 2026-05-21 Nelly Dux , Cristina Alaimo , Philippe Roussiere , Abhishek Kumar Mishra

AI agents are increasingly autonomous in their interactions with human users and tools, leading to increased interactional safety risks. We present HAICOSYSTEM, a framework examining AI agent safety within diverse and complex social…

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