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Artificial intelligence (AI) has been increasingly applied in scientific activities for decades; however, it is still far from an insightful and trustworthy collaborator in the scientific process. Most existing AI methods are either too…

Artificial Intelligence · Computer Science 2022-02-08 Morad Behandish , John Maxwell , Johan de Kleer

Currently, data-intensive scientific applications require vast amounts of compute resources to deliver world-leading science. The climate emergency has made it clear that unlimited use of resources (e.g., energy) for scientific discovery is…

Instrumentation and Methods for Astrophysics · Physics 2024-12-12 P. Chris Broekema , Rob V. van Nieuwpoort

In some fields of AI, machine learning and statistics, the validation of new methods and algorithms is often hindered by the scarcity of suitable real-world datasets. Researchers must often turn to simulated data, which yields limited…

Artificial Intelligence · Computer Science 2024-08-27 Juan L. Gamella , Jonas Peters , Peter Bühlmann

While AI coding tools have demonstrated potential to accelerate software development, their use in scientific computing raises critical questions about code quality and scientific validity. In this paper, we provide ten practical rules for…

Software Engineering · Computer Science 2025-11-03 Eric W. Bridgeford , Iain Campbell , Zijao Chen , Zhicheng Lin , Harrison Ritz , Joachim Vandekerckhove , Russell A. Poldrack

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,…

Both experimental and computational biology is becoming increasingly automated. Laboratory experiments are now performed automatically on high-throughput machinery, while computational models are synthesized or inferred automatically from…

Programming Languages · Computer Science 2018-05-08 Alessandro Abate , Luca Cardelli , Marta Kwiatkowska , Luca Laurenti , Boyan Yordanov

As data-driven modeling of physical dynamical systems becomes more prevalent, a new challenge is emerging: making these models more compatible and aligned with existing human knowledge. AI-driven scientific modeling processes typically…

Machine Learning · Computer Science 2024-10-11 Kevin Zhang , Hod Lipson

AI for Science (AI4Science), particularly in the form of self-driving labs, has the potential to sideline human involvement and hinder scientific discovery within the broader community. While prior research has focused on ensuring the…

Artificial Intelligence · Computer Science 2023-11-01 Chase Yakaboski , Gregory Hyde , Clement Nyanhongo , Eugene Santos

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

The capabilities of AI-assisted coding are progressing at breakneck speed. Chat-based vibe coding has evolved into fully fledged AI-assisted, agentic software development using agent scaffolds where the human developer creates a plan that…

Software Engineering · Computer Science 2026-04-24 Magnus Palmblad , Jared M. Ragland , Benjamin A. Neely

Artificial Intelligence is a field that lives many lives, and the term has come to encompass a motley collection of scientific and commercial endeavours. In this paper, I articulate the contours of a rather neglected but central scientific…

Artificial Intelligence · Computer Science 2024-08-19 Dimitri Coelho Mollo

The development of native computer-use agents (CUA) represents a significant leap in multimodal AI. However, their potential is currently bottlenecked by the constraints of static data scaling. Existing paradigms relying primarily on…

In this short note we propose using agentic swarms of virtual labs as a model of an AI Science Community. In this paradigm, each particle in the swarm represents a complete virtual laboratory instance, enabling collective scientific…

Artificial Intelligence · Computer Science 2026-03-24 Ulisses Braga-Neto

In this paper, we discuss the need for an integrated software stack that unites artificial intelligence (AI) and modeling and simulation (ModSim) tools to advance scientific discovery. The authors advocate for a unified AI/ModSim software…

Software Engineering · Computer Science 2024-11-15 Michael A. Heroux , Sameer Shende , Lois Curfman McInnes , Todd Gamblin , James M. Willenbring

The central challenge of AI for Science is not reasoning alone, but the ability to create computational methods in an open-ended scientific world. Existing LLM-based agents rely on static, pre-defined tool libraries, a paradigm that…

Artificial Intelligence · Computer Science 2026-01-13 Jiaxuan Lu , Ziyu Kong , Yemin Wang , Rong Fu , Haiyuan Wan , Cheng Yang , Wenjie Lou , Haoran Sun , Lilong Wang , Yankai Jiang , Xiaosong Wang , Xiao Sun , Dongzhan Zhou

We propose a technology-agnostic, collaboration-ready stance for Human-AI Agents Collaboration Systems (HAACS) that closes long-standing gaps in prior stages (automation; flexible autonomy; agentic multi-agent collectives). Reading…

Artificial Intelligence · Computer Science 2025-10-10 Ju Wu , Calvin K. L. Or

The emergence of "big data" offers unprecedented opportunities for not only accelerating scientific advances but also enabling new modes of discovery. Scientific progress in many disciplines is increasingly enabled by our ability to examine…

Computers and Society · Computer Science 2017-07-03 Vasant G. Honavar , Mark D. Hill , Katherine Yelick

Artificial intelligence systems for scientific discovery have demonstrated remarkable potential, yet existing approaches remain largely proprietary and operate in batch-processing modes requiring hours per research cycle, precluding…

Artificial Intelligence · Computer Science 2026-01-28 Lukas Weidener , Marko Brkić , Mihailo Jovanović , Ritvik Singh , Chiara Baccin , Emre Ulgac , Alex Dobrin , Aakaash Meduri

Scientific discovery relies on scientists generating novel hypotheses that undergo rigorous experimental validation. To augment this process, we introduce an AI co-scientist, a multi-agent system built on Gemini 2.0. The AI co-scientist is…

As AI agents take on increasingly long-running tasks involving sophisticated planning and execution, there is a corresponding need for novel interaction designs that enable deeper human-agent collaboration. However, most prior works…

Human-Computer Interaction · Computer Science 2026-02-19 K. J. Kevin Feng , Kevin Pu , Matt Latzke , Tal August , Pao Siangliulue , Jonathan Bragg , Daniel S. Weld , Amy X. Zhang , Joseph Chee Chang