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While large language models (LLMs) have transformed AI agents into proficient executors of computational materials science, performing a hundred simulations does not make a researcher. What distinguishes research from routine execution is…

Computational Physics · Physics 2026-03-16 Haonan Huang

Large language models are increasingly being deployed as autonomous agents yet their real world effectiveness depends on reliable tools for information retrieval, computation and external action. Existing studies remain fragmented across…

Computation and Language · Computer Science 2026-04-02 Jinchao Hu , Meizhi Zhong , Kehai Chen , Xuefeng Bai , Min Zhang

Large Language Models (LLMs) are transforming artificial intelligence, enabling autonomous agents to perform diverse tasks across various domains. These agents, proficient in human-like text comprehension and generation, have the potential…

Artificial Intelligence · Computer Science 2024-04-10 Saikat Barua

Over the years, research in system identification has provided a rich set of methods for learning dynamical models, together with well-established theoretical guarantees. In practice, however, the choice of model class, training algorithm,…

Artificial Intelligence · Computer Science 2026-05-12 Dario Piga , Marco Forgione

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…

Large Language Model (LLM) agents, acting on their users' behalf to manipulate and analyze data, are likely to become the dominant workload for data systems in the future. When working with data, agents employ a high-throughput process of…

With recent Nobel Prizes recognising AI contributions to science, Large Language Models (LLMs) are transforming scientific research by enhancing productivity and reshaping the scientific method. LLMs are now involved in experimental design,…

Large Language Models (LLMs) are being increasingly employed in data science for tasks like data preprocessing and analytics. However, data scientists encounter substantial obstacles when conversing with LLM-powered chatbots and acting on…

Human-Computer Interaction · Computer Science 2023-10-26 Bhavya Chopra , Ananya Singha , Anna Fariha , Sumit Gulwani , Chris Parnin , Ashish Tiwari , Austin Z. Henley

The development of automated experimental facilities and the digitization of experimental data have introduced numerous opportunities to radically advance chemical laboratories. As many laboratory tasks involve predicting and understanding…

Solving mechanics problems using numerical methods requires comprehensive intelligent capability of retrieving relevant knowledge and theory, constructing and executing codes, analyzing the results, a task that has thus far mainly been…

Artificial Intelligence · Computer Science 2023-11-15 Bo Ni , Markus J. Buehler

Language-conditioned robotic skills make it possible to apply the high-level reasoning of Large Language Models (LLMs) to low-level robotic control. A remaining challenge is to acquire a diverse set of fundamental skills. Existing…

Robotics · Computer Science 2024-08-19 Xufeng Zhao , Cornelius Weber , Stefan Wermter

The "AI singularity" is often miscast as a monolithic, godlike mind. Evolution suggests a different path: intelligence is fundamentally plural, social, and relational. Recent advances in agentic AI reveal that frontier reasoning models,…

Artificial Intelligence · Computer Science 2026-03-24 James Evans , Benjamin Bratton , Blaise Agüera y Arcas

As artificial intelligence scales, the concepts of alignment, agency, and autonomy have become central to AI safety, governance, and control. However, even in human contexts, these terms lack universal definitions, varying across…

Computers and Society · Computer Science 2025-03-11 Krti Tallam

Large Language Model (LLM) agents have shown great potential in addressing real-world data science problems. LLM-driven data science agents promise to automate the entire machine learning pipeline, yet their real-world effectiveness remains…

Computation and Language · Computer Science 2025-10-09 Yixin Ou , Yujie Luo , Jingsheng Zheng , Lanning Wei , Zhuoyun Yu , Shuofei Qiao , Jintian Zhang , Da Zheng , Yuren Mao , Yunjun Gao , Huajun Chen , Ningyu Zhang

The integration of Generative Artificial Intelligence (AI) into autonomous machines represents a major paradigm shift in how these systems operate and unlocks new solutions to problems once deemed intractable. Although generative AI agents…

Robotics · Computer Science 2024-10-22 Jason Jabbour , Vijay Janapa Reddi

Autonomous planning has been an ongoing pursuit since the inception of artificial intelligence. Based on curated problem solvers, early planning agents could deliver precise solutions for specific tasks but lacked generalization. The…

Artificial Intelligence · Computer Science 2024-10-17 Jian Xie , Kexun Zhang , Jiangjie Chen , Siyu Yuan , Kai Zhang , Yikai Zhang , Lei Li , Yanghua Xiao

As machine learning systems become more powerful they also become increasingly unpredictable and opaque. Yet, finding human-understandable explanations of how they work is essential for their safe deployment. This technical report…

Artificial Intelligence (AI) agents capable of autonomous learning and independent decision-making hold great promise for addressing complex challenges across various critical infrastructure domains, including transportation, energy…

Multiagent Systems · Computer Science 2025-07-02 Hepeng Li , Yuhong Liu , Jun Yan , Jie Gao , Xiaoou Yang

Large language models and autonomous AI agents have evolved rapidly, resulting in a diverse array of evaluation benchmarks, frameworks, and collaboration protocols. Driven by the growing need for standardized evaluation and integration, we…

Artificial Intelligence · Computer Science 2026-03-10 Mohamed Amine Ferrag , Norbert Tihanyi , Merouane Debbah

Autonomous agents have long been a prominent research focus in both academic and industry communities. Previous research in this field often focuses on training agents with limited knowledge within isolated environments, which diverges…

Artificial Intelligence · Computer Science 2025-03-04 Lei Wang , Chen Ma , Xueyang Feng , Zeyu Zhang , Hao Yang , Jingsen Zhang , Zhiyuan Chen , Jiakai Tang , Xu Chen , Yankai Lin , Wayne Xin Zhao , Zhewei Wei , Ji-Rong Wen