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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

This paper details two novel frameworks for developing autonomous, agentic AI in scientific workflows. Both systems leverage a hybrid Local Body, Remote Brain architecture via Google Colab, utilizing Python-based local orchestrators to…

Artificial Intelligence · Computer Science 2026-05-27 Judy Fox , Geoffrey Fox

Agentic Al systems are increasingly deployed as personal assistants and are likely to become a common object of digital investigations. However, little is known about how their internal state and actions can be reconstructed during forensic…

Cryptography and Security · Computer Science 2026-04-08 Jan Gruber , Jan-Niclas Hilgert

Recent advances in artificial intelligence (AI) agents are pushing AI beyond tools toward autonomous scientific discovery. We discuss two complementary agentic systems for cosmology: \texttt{CMBEvolve}, which targets tasks with explicit…

Instrumentation and Methods for Astrophysics · Physics 2026-05-15 Licong Xu , Thomas Borrett

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

Automating scientific discovery in complex, experiment-driven domains requires more than iterative mutation of programs; it demands structured hypothesis management, environment interaction, and principled reflection. We present OR-Agent, a…

Artificial Intelligence · Computer Science 2026-02-26 Qi Liu , Ruochen Hao , Can Li , Wanjing Ma

We introduce the STATION, an open-world multi-agent environment for autonomous scientific discovery. The Station simulates a complete scientific ecosystem, where agents can engage in long scientific journeys that include reading papers from…

Artificial Intelligence · Computer Science 2025-12-02 Stephen Chung , Wenyu Du

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,…

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

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…

Artificial intelligence offers powerful new tools for scientific discovery, but the interaction paradigms required to effectively harness these systems remain underexplored. In this paper, we present findings from a formative user study…

Artificial Intelligence · Computer Science 2026-05-08 Alex Bäuerle , Adam Connors , Alexander Novikov , Adam Zsolt Wagner , Ngân Vũ , Fernanda Viegas , Martin Wattenberg , Lucas Dixon

Large Language Model (LLM) Agents, often trained with Reinforcement Learning (RL), are constrained by a dependency on human-curated data, limiting scalability and tethering AI to human knowledge. Existing self-evolution frameworks offer an…

Machine Learning · Computer Science 2025-11-21 Peng Xia , Kaide Zeng , Jiaqi Liu , Can Qin , Fang Wu , Yiyang Zhou , Caiming Xiong , Huaxiu Yao

The rapid proliferation of large language model (LLM)-based agentic systems raises critical concerns regarding digital sovereignty, environmental sustainability, regulatory compliance, and ethical alignment. Whilst existing frameworks…

Drug discovery is a complex, multi-step pipeline that remains heavily dependent on manual, experience-driven operations; meanwhile, existing customized artificial intelligence tools are fragmented across web applications, desktop software,…

Biomolecules · Quantitative Biology 2026-03-03 Qihua Pan , Dong Xu , Qianwei Yang , Jenna Xinyi Yao , Sisi Yuan , Zexuan Zhu , Jianqiang Li , Junkai Ji

Autonomous editorial systems represent an emerging class of computational frameworks that transform how large volumes of information are ingested, organized, and analyzed. This work presents a structured, continuously operating editorial…

Digital Libraries · Computer Science 2026-03-17 Ahmed Banafea

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

Generative artificial intelligence (AI) agents are increasingly embedded in collaborative learning environments, yet their impact on the processes of argumentative knowledge construction remains insufficiently understood. Emerging…

Human-Computer Interaction · Computer Science 2025-12-11 Lixiang Yan , Yueqiao Jin , Linxuan Zhao , Roberto Martinez-Maldonado , Xinyu Li , Xiu Guan , Wenxin Guo , Xibin Han , Dragan Gašević

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

The paper surveys automated scientific discovery, from equation discovery and symbolic regression to autonomous discovery systems and agents. It discusses the individual approaches from a "big picture" perspective and in context, but also…

Artificial Intelligence · Computer Science 2026-05-01 Stefan Kramer , Mattia Cerrato , Jannis Brugger , Sašo Džeroski , Ross King

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