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Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We introduce Materials Agents for Simulation and Theory in…

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

The design of alloys is a multi-scale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process…

Artificial Intelligence · Computer Science 2024-07-16 Alireza Ghafarollahi , Markus J. Buehler

Our paper introduces a generative, multiagent AI framework designed to overcome the rigidity, limited flexibility and technical barriers of current bibliometric tools. The objective is to enable researchers to perform fully dynamic,…

Digital Libraries · Computer Science 2026-04-29 Adela Bara , Simona-Vasilica Oprea

With the development of foundation model (FM), agentic AI systems are getting more attention, yet their inherent issues like hallucination and poor reasoning, coupled with the frequent ad-hoc nature of system design, lead to unreliable and…

Artificial Intelligence · Computer Science 2026-01-28 Minh-Dung Dao , Quy Minh Le , Hoang Thanh Lam , Duc-Trong Le , Quoc-Viet Pham , Barry O'Sullivan , Hoang D. Nguyen

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…

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…

AI agents are autonomous systems designed to perceive, reason, and act within dynamic environments. With the rapid advancements in generative AI (GenAI), large language models (LLMs) and multimodal large language models (MLLMs) have…

Artificial Intelligence · Computer Science 2025-07-03 Yinwang Ren , Yangyang Liu , Tang Ji , Xun Xu

The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature…

Computation and Language · Computer Science 2025-03-13 Mourad Gridach , Jay Nanavati , Khaldoun Zine El Abidine , Lenon Mendes , Christina Mack

Artificial Intelligence is moving from models that only generate text to Agentic AI, where systems behave as autonomous entities that can perceive, reason, plan, and act. Large Language Models (LLMs) are no longer used only as passive…

Artificial Intelligence · Computer Science 2026-01-21 Arunkumar V , Gangadharan G. R. , Rajkumar Buyya

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,…

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

Solving mathematical reasoning problems requires not only accurate access to relevant knowledge but also careful, multi-step thinking. However, current retrieval-augmented models often rely on a single perspective, follow inflexible search…

Artificial Intelligence · Computer Science 2025-11-03 Ali Asgarov , Umid Suleymanov , Aadyant Khatri

Scientific machine learning (SciML) provides a structured approach to integrating physical knowledge into data-driven modeling, offering significant potential for advancing hydrological research. In recent years, multiple methodological…

Computational Physics · Physics 2026-02-25 Adoubi Vincent De Paul Adombi

Agentic data science (ADS) systems are rapidly improving their capability to autonomously analyze, fit, and interpret data, potentially moving towards a future where agents conduct the vast majority of data-science work. However, current…

Artificial Intelligence · Computer Science 2026-05-06 Chandan Singh , Yan Shuo Tan , Weijia Xu , Zelalem Gero , Weiwei Yang , Michel Galley , Jianfeng Gao

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,…

We introduce AgenticSimLaw, a role-structured, multi-agent debate framework that provides transparent and controllable test-time reasoning for high-stakes tabular decision-making tasks. Unlike black-box approaches, our courtroom-style…

Artificial Intelligence · Computer Science 2026-01-30 Jon Chun , Kathrine Elkins , Yong Suk Lee

This search introduces the Multimodal Socialized Learning Framework (M-S2L), designed to foster emergent social intelligence in AI agents by integrating Multimodal Large Language Models (M-LLMs) with social learning mechanisms. The…

Multiagent Systems · Computer Science 2025-11-12 Sureyya Akin , Shruti T. Tiwari , Ram Bhattacharya , Sagar A. Raman , Kiran Mohanty , Sita Krishnan

Large Language Models (LLMs) have advanced artificial intelligence by enabling human-like text generation and natural language understanding. However, their reliance on static training data limits their ability to respond to dynamic,…

Artificial Intelligence · Computer Science 2026-04-02 Aditi Singh , Abul Ehtesham , Saket Kumar , Tala Talaei Khoei , Athanasios V. Vasilakos

The emergence of multi-agent systems powered by large language models (LLMs) has unlocked new frontiers in complex task-solving, enabling diverse agents to integrate unique expertise, collaborate flexibly, and address challenges…

Artificial Intelligence · Computer Science 2025-11-05 Jingbo Wang , Sendong Zhao , Haochun Wang , Yuzheng Fan , Lizhe Zhang , Yan Liu , Ting Liu