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The evolution of Large Language Models (LLMs) from passive text generators to autonomous, goal-driven systems represents a fundamental shift in artificial intelligence. This chapter examines the emergence of agentic AI systems that…

Artificial Intelligence · Computer Science 2026-01-07 Nadia Sibai , Yara Ahmed , Serry Sibaee , Sawsan AlHalawani , Adel Ammar , Wadii Boulila

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…

Autonomous scientific research, capable of independently conducting complex experiments and serving non-specialists, represents a long-held aspiration. Achieving it requires a fundamental paradigm shift driven by artificial intelligence…

Artificial Intelligence · Computer Science 2025-07-04 Mingyu Wu , Zhaoguo Wang , Jiabin Wang , Zhiyuan Dong , Jingkai Yang , Qingting Li , Tianyu Huang , Lei Zhao , Mingqiang Li , Fei Wang , Chunhai Fan , Haibo Chen

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…

Empirical conclusions depend not only on data but on analytic decisions made throughout the research process. Many-analyst studies have quantified this dependence: independent teams testing the same hypothesis on the same dataset regularly…

Artificial Intelligence · Computer Science 2026-03-12 Martin Bertran , Riccardo Fogliato , Zhiwei Steven Wu

As more and more AI agents are used in practice, it is time to think about how to make these agents fully autonomous so that they can (1) learn by themselves continually in a self-motivated and self-initiated manner rather than being…

Artificial Intelligence · Computer Science 2023-04-21 Bing Liu , Sahisnu Mazumder , Eric Robertson , Scott Grigsby

Agentic AI systems -- Large Language Models (LLMs) augmented with planning, tool use, memory, and long-horizon interactions -- can execute complex tasks autonomously, but their multi-step trajectories introduce new failure modes that…

Artificial Intelligence · Computer Science 2026-05-26 Jinhu Qi , Muzhi Li , Jiahong Liu , Yuqin Shu , Dianzhi Yu , Shicheng Ma , Wenqian Cui , Yiyang Zhao , Yiyi Chen , Ruoxi Jiang , Irwin King , Zenglin Xu

A leading proposal for aligning artificial superintelligence (ASI) is to use AI agents to automate an increasing fraction of alignment research as capabilities improve. We argue that, even when research agents are not scheming to…

Artificial Intelligence · Computer Science 2026-05-18 Aleksandr Bowkis , Marie Davidsen Buhl , Jacob Pfau , Geoffrey Irving

What is the prospect of developing artificial general intelligence (AGI)? I investigate this question by systematically comparing living and algorithmic systems, with a special focus on the notion of "agency." There are three fundamental…

Artificial Intelligence · Computer Science 2024-03-03 Johannes Jaeger

AI tools and agents are reshaping how researchers work, from proving theorems to training neural networks. Yet for many, it remains unclear how these tools fit into everyday research practice. This paper is a practical guide to AI-assisted…

Machine Learning · Computer Science 2026-03-18 Max Zimmer , Nico Pelleriti , Christophe Roux , Sebastian Pokutta

AI agents have recently shown significant promise in software engineering. Much public attention has been transfixed on the topic of code generation from Large Language Models (LLMs) via a prompt. However, software engineering is much more…

Software Engineering · Computer Science 2025-09-23 Abhik Roychoudhury

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

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

Agentic Artificial Intelligence (AI) systems, exemplified by OpenAI's DeepResearch, autonomously pursue goals, adapting strategies through implicit learning. Unlike traditional generative AI, which is reactive to user prompts, agentic AI…

Computers and Society · Computer Science 2025-04-08 Anirban Mukherjee , Hannah Hanwen Chang

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

Autonomous scientific research is significantly advanced thanks to the development of AI agents. One key step in this process is finding the right scientific literature, whether to explore existing knowledge for a research problem, or to…

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,…

Autonomous AI agents now plan, decide, and act on behalf of users across healthcare, financial services, and workplace contexts, often without step-by-step human approval. Existing AI literacy frameworks were built for a world in which…

Computers and Society · Computer Science 2026-05-28 Rohith Nama

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,…

The rapid progress of Large Language Models (LLMs) has given rise to a new category of autonomous AI systems, referred to as Deep Research (DR) agents. These agents are designed to tackle complex, multi-turn informational research tasks by…

Artificial Intelligence · Computer Science 2025-09-04 Yuxuan Huang , Yihang Chen , Haozheng Zhang , Kang Li , Huichi Zhou , Meng Fang , Linyi Yang , Xiaoguang Li , Lifeng Shang , Songcen Xu , Jianye Hao , Kun Shao , Jun Wang