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Related papers: Towards Agentic Intelligence for Materials Science

200 papers

Artificial intelligence is reshaping scientific discovery, yet its use in materials research remains limited by fragmented computational ecosystems, reproducibility challenges, and dependence on commercial large language models (LLMs). Here…

Artificial Intelligence · Computer Science 2025-12-16 Jaehyung Lee , Justin Ely , Kent Zhang , Akshaya Ajith , Charles Rhys Campbell , Kamal Choudhary

The rapid advancement of Large Language Models (LLMs) has driven novel applications across diverse domains, with LLM-based agents emerging as a crucial area of exploration. This survey presents a comprehensive analysis of LLM-based agents…

Artificial Intelligence · Computer Science 2025-11-25 Ke Chen , Peiran Wang , Yaoning Yu , Xianyang Zhan , Haohan Wang

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

Agentic AI denotes an architectural transition from stateless, prompt-driven generative models toward goal-directed systems capable of autonomous perception, planning, action, and adaptation through iterative control loops. This paper…

Software Engineering · Computer Science 2026-02-12 Mamdouh Alenezi

The substantial data volumes encountered in modern particle physics and other domains of fundamental physics research allow (and require) the use of increasingly complex data analysis tools and workflows. While the use of machine learning…

High Energy Physics - Phenomenology · Physics 2026-02-18 Sascha Diefenbacher , Anna Hallin , Gregor Kasieczka , Michael Krämer , Anne Lauscher , Tim Lukas

Recent advances in large language models (LLMs) have enabled a new class of AI agents that automate multiple stages of the data science workflow by integrating planning, tool use, and multimodal reasoning across text, code, tables, and…

Reasoning is a fundamental cognitive process that enables logical inference, problem-solving, and decision-making. With the rapid advancement of large language models (LLMs), reasoning has emerged as a key capability that distinguishes…

Nowadays, agentic AI is emerging as a transformative paradigm for next-generation communication networks, promising to evolve large language models (LLMs) from passive chatbots into autonomous operators. However, unleashing this potential…

Networking and Internet Architecture · Computer Science 2026-01-14 Yinqiu Liu , Ruichen Zhang , Dusit Niyato , Abbas Jamalipour , Trung Q. Duong , Dong In Kim

Advancements in Large Language Models (LLMs) are revolutionizing the development of autonomous agentic systems by enabling dynamic, context-aware task decomposition and automated tool selection. These sophisticated systems possess…

Artificial Intelligence · Computer Science 2024-10-31 Adrian Garret Gabriel , Alaa Alameer Ahmad , Shankar Kumar Jeyakumar

Artificial Intelligence (AI) agents have rapidly evolved from specialized, rule-based programs to versatile, learning-driven autonomous systems capable of perception, reasoning, and action in complex environments. The explosion of data,…

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 convergence of Agentic AI and MAS enables a new paradigm for intelligent decision making in SMS. Traditional MAS architectures emphasize distributed coordination and specialized autonomy, while recent advances in agentic AI driven by…

Multiagent Systems · Computer Science 2026-04-09 Mojtaba A. Farahani , Md Irfan Khan , Thorsten Wuest

Recent advances in large language models (LLMs) have enabled the development of AI agents that exhibit increasingly human-like behaviors, including planning, adaptation, and social dynamics across diverse, interactive, and open-ended…

Neurons and Cognition · Quantitative Biology 2025-06-13 Lin Chen , Yunke Zhang , Jie Feng , Haoye Chai , Honglin Zhang , Bingbing Fan , Yibo Ma , Shiyuan Zhang , Nian Li , Tianhui Liu , Nicholas Sukiennik , Keyu Zhao , Yu Li , Ziyi Liu , Fengli Xu , Yong Li

Artificial intelligence systems are transforming scientific discovery by accelerating specific research tasks, from protein structure prediction to materials design, yet remain confined to narrow domains requiring substantial human…

Artificial Intelligence · Computer Science 2026-01-30 Gabrielle Wehr , Reuben Rideaux , Amaya J. Fox , David R. Lightfoot , Jason Tangen , Jason B. Mattingley , Shane E. Ehrhardt

Scientific discovery evolves from the experimental, through the theoretical and computational, to the current data-intensive paradigm. Materials science is no exception, especially for computational materials science. In recent years, great…

Materials Science · Physics 2018-04-24 Tao Qiang , Honghong Gao

Future sixth-generation (6G) mobile networks are envisioned to be equipped with a diverse set of powerful, yet highly specialized, optimization experts. Such a promising vision is concurrently expected to give rise to the need for scalable…

Machine Learning · Computer Science 2026-05-06 Robert-Jeron Reifert , Alaa Alameer Ahmad , Hayssam Dahrouj , Aydin Sezgin

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

Materials Science · Physics 2025-03-25 Balduin Katzer , Steffen Klinder , Katrin Schulz

Drug discovery frequently loses momentum when data, expertise, and tools are scattered, slowing design cycles. To shorten this loop we built a hierarchical, tool using agent framework that automates molecular optimisation. A Principal…

Machine Learning · Computer Science 2025-08-06 Atabey Ünlü , Phil Rohr , Ahmet Celebi

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

In the rapidly evolving field of artificial intelligence, the ability to harness and integrate knowledge across various domains stands as a paramount challenge and opportunity. This study introduces a novel approach to cross-domain…