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Scientific computing in the age of agentic AI

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A new field report shows how scientists use AI coding agents to modernize scientific computing, accelerating software development and discovery in genomics and beyond.

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Hugging Face Trending Papers
Jun 22

AI Scientists as Engines of Discovery: A Case for Development within Reformed Institutions

Agentic artificial intelligence (AI) systems are beginning to assist, accelerate, and partially automate scientific discovery, performing tasks that span literature synthesis, code generation, data analysis, hypothesis proposal, and model criticism. We argue that this transition is qualitative rather than incremental, and that suitably designed multi-agent systems may evolve from passive computational tools into ``AI scientists'' that can expand the hypothesis-generating and verification capacity of science.

arXiv Computation and Language
Sep 17

ScienceIDE: Turning World's Scientific Codebase into Agent Learnable Environments

arXiv:2609.19134v1 Announce Type: new Abstract: Scientific code repositories encode decades of human knowledge in executable models, methods, and tools. Yet fragmented toolchains, implicit domain con...

By Hejia Geng, Zesen Huang, Haoyang Li, Wenbin Li, Koutian Wu, Zihan Zhou, Yuanbo Pang, Weihao Liu, Zigong Xu, Zhiping Li, Zongzheng Zhang, Chuanfei Dong, Jiankai Sun, Tianzhe Zheng, Fengyu Xie, Yue Ma, Yueheng Shi, Tong Xie, Zonglin Di, Xianrong Liu, Qucheng Gao, Yimin Liu, Jiaming Pan, Sheng Huang, Xiao-Han Ma, Lanqing Yuan, Zhenlin Zhu, Ziang Liu, Ziyang Xu, Junkai Wang, Kangkai Liang, Jiayi Xian, Zehong Zhao, Liuwei Xu, Jingxu Xie, Peijin Zhang, Qiang Gao, Chengyi Xing, Zhe Zhao, Xi Wang, Yaopeng Xing, Xing Meng, Zhenfei Yin, Yingcheng Wu, Ling Yang
arXiv AI
Aug 18

Position: AI Agents in Scientific Teams Should Be Studied as Human-Agent Systems

arXiv:2608. 14667v1 Announce Type: new Abstract: Large language model-based agents are increasingly deployed as collaborators in scientific discovery yet most current work focuses on the autonomous capabilities of "AI Scientists".

By Patrick Emami, Sameera Horawalavithana, Truc Nguyen, Gihan Panapitiya, Bruno Jacob, Siddhisanket Raskar, Saumya Sinha, Jared D. Willard, Andrew Glaws, Nithin Somasekharan, Ling Yue, Brian Lu, Shaowu Pan, Jason Eisner
arXiv AI
Aug 20

Science Done on a Machine by a Machine: AI Agents in Computational Chemistry

The Perspective reviews the rapid growth of agentic AI systems in computational chemistry, noting an increase from a handful in 2024 to about fifty by August 2026. These systems are evolving from assisting with specific tasks to autonomously designing, executing, and analyzing in‑silico experiments, even drafting manuscripts. While fully autonomous AI scientists are not yet realized and human oversight remains, the trend toward commoditized generalist agents suggests a future where specialized systems may become obsolete, prompting reflection on the field’s direction and priorities.

By Pavlo O. Dral, Hassan Nawaz, Arif Ullah