AI Agents for Scientific Discovery

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Overview

AI agents for scientific discovery aim to help researchers move from questions and hypotheses to analysis, experiments, and evidence-backed conclusions. Common approaches combine language models with literature retrieval, code execution, scientific simulators, laboratory instruments, and specialized agents in iterative hypothesis–test–revision loops. Work spans fields such as materials science, biology, physics, chemistry, and mathematics, with systems also developing reusable skills and memories to build on prior results. A central challenge is ensuring that promising outputs are genuinely novel, scientifically valid, reproducible, and grounded in evidence, especially in long workflows and physical experiments.

Latest papers

CardsList

288 papers57 papers in the last four weeks, up 111% on the four weeks before. 0.3% of all new papers.

  1. EvoScientist: Towards Multi-Agent Evolving AI Scientists for End-to-End Scientific Discovery

    Mar 9, 2026Yougang Lyu, Xi Zhang, Yuyue Zhao +11Multi-Agent LLM SystemsAI Agents for Scientific Discovery

    Huawei Technologies Co., Ltd. · Vrije Universiteit Amsterdam

  2. AI Agents, Language, Deep Learning and the Next Revolution in Science

    Mar 9, 2026Ke Li, Beijiang Liu, Bruce Mellado +2AI Agents for Scientific DiscoveryHuman-in-the-Loop AI

    Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China · University of Chinese Academy of Sciences, Beijing 100049, China · School of Physics and Institute for Collider Particle Physics, University of the Witwatersrand, Johannesburg, Wits 2050, South Africa

  3. Agentic AI -- Physicist Collaboration in Experimental Particle Physics: A Proof-of-Concept Measurement with LEP Open Data

    Mar 5, 2026Anthony Badea, Marcello Maggi, Christopher McGinn +9AI Agents for Scientific DiscoveryData Analysis Agents

    University of Chicago, Enrico Fermi Institute, 60637 IL, USA · Istituto Nazionale di Fisica Nucleare, Bari Division, BA 70126, Italy · Vanderbilt University, Nashville, Tennessee, USA +1

  4. MACC: Multi-Agent Collaborative Competition for Scientific Exploration

    Mar 4, 2026Satoshi Oyama, Yuko Sakurai, Hisashi KashimaMulti-Agent LLM SystemsAI Agents for Scientific Discovery

    Nagoya City University, Nagoya, Japan · Nagoya Institute of Technology, Nagoya, Japan · Kyoto University, Kyoto, Japan

  5. Mozi: Governed Autonomy for Drug Discovery LLM Agents

    Mar 4, 2026He Cao, Siyu Liu, Fan Zhang +7AI Agents for Scientific DiscoveryLLM Agent Orchestration

  6. SciDER: Scientific Data-centric End-to-end Researcher

    Mar 2, 2026Ke Lin, Owais Aijaz, Yilin Lu +3AI Agents for Scientific DiscoveryScientific Workflow Automation

    Data Science, College of William & Mary, Williamsburg, USA · Natural Language Processing, MBZUAI, Abu Dhabi, UAE · Computer Science, University of Minnesota, Minneapolis, USA +1

  7. Agentic Exploration of PDE Spaces using Latent Foundation Models for Parameterized Simulations

    Feb 26, 2026Abhijeet Vishwasrao, Francisco Giral, Mahmoud Golestanian +8AI Agents for Scientific DiscoveryPhysics-Based Simulation

    University of Michigan · Universidad Polit´ecnica de Madrid · Purdue University +3

  8. ArchAgent: Agentic AI-driven Computer Architecture Discovery

    Feb 25, 2026Raghav Gupta, Akanksha Jain, Abraham Gonzalez +10Automated Algorithm DiscoveryAI Agents for Scientific Discovery

    University of California, Berkeley · Google · Google DeepMind

  9. Grounding LLMs in Scientific Discovery via Embodied Actions

    Feb 24, 2026Bo Zhang, Jinfeng Zhou, Yuxuan Chen +3AI Agents for Scientific DiscoveryLLM Grounding

    Tsinghua University, Beijing, China.

  10. From Agent-Only Social Networks to Autonomous Scientific Research: Lessons from OpenClaw and Moltbook, and the Architecture of ClawdLab and Beach.Science

    Feb 23, 2026Lukas Weidener, Marko Brkić, Phillip Lee +3Autonomous Research AgentsAI Agents for Scientific Discovery

  11. Are LLMs Ready for Neural-integrated Mechanistic Modeling? A Benchmark and Agentic Framework

    Feb 20, 2026Zihan Guan, Rituparna Datta, Mengxuan Hu +5Large Language Model-Guided Scientific DiscoveryAI Agents for Scientific Discovery

    University of Virginia

  12. El Agente Gráfico: A Semantic Execution Runtime for Scientific Agents

    Feb 19, 2026Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick +12Computational Quantum ChemistryRuntime Enforcement for AI Agents

    Department of Chemistry, University of Toronto, 80 St. George St., Toronto, ON M5S 3H6, Canada · Vector Institute for Artificial Intelligence, W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, ON M5G 0C6, Canada · Department of Computer Science, University of Toronto, 40 St George St., Toronto, ON M5S 2E4, Canada +10

  13. AutoNumerics: An Autonomous, PDE-Agnostic Multi-Agent Pipeline for Scientific Computing

    Feb 19, 2026Jianda Du, Youran Sun, Haizhao YangPDE SolvingAutomated Algorithm Discovery

    Department of Mathematics, University of Maryland, College Park, MD, USA · Department of Computer Science, University of Maryland, College Park, MD, USA

  14. PeroMAS: A Multi-agent System of Perovskite Material Discovery

    Feb 10, 2026Yishu Wang, Wei Liu, Yifan Li +8Multi-Agent LLM SystemsAI Agents for Scientific Discovery

    Southeast University Nanjing, China · Sun Yat-Sen University Zhuhai, China · The Hong Kong University of Science and Technology Hong Kong, China +2

  15. El Agente Quntur: A research collaborator agent for quantum chemistry

    Feb 4, 2026Juan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12AI Agents for Scientific DiscoveryComputational Quantum Chemistry

    Department of Chemistry, University of Toronto, 80 St. George St., Toronto, ON M5S 3H6, Canada · Vector Institute for Artificial Intelligence, W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, ON M5G 0C6, Canada · Acceleration Consortium, 700 University Ave., Toronto, ON M7A 2S4, Canada +6

  16. AGAPI-Agents: An Open-Access Agentic AI Platform for Accelerated Materials Design on AtomGPT.org

    Dec 12, 2025Jaehyung Lee, Justin Ely, Kent Zhang +3AI Agents for Scientific DiscoveryLLM Agent Evaluation

    Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD 21218, USA · Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, MD 21218, USA · Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26506, USA

  17. Multi-Agent Design Assistant for the Simulation of Inertial Fusion Energy

    Oct 2, 2025Meir H. Shachar, Dane M. Sterbentz, Harshitha Menon +10Multiphysics SimulationMulti-Agent LLM Systems

    Lawrence Livermore National Laboratory Livermore, CA, USA · Lawrence Livermore National Laboratory Livermore, CA 94550, USA · Sandia National Laboratories Albuquerque, NM, USA +3

  18. Speak to a Protein: An Interactive Multimodal Co-Scientist

    Oct 1, 2025Carles Navarro, Mariona Torrens, Philipp Thölke +2AI Agents for Scientific DiscoveryScientific QA

    Acellera Labs, C/ Doctor Trueta 183, 08005 Barcelona, Spain · Computational Science Laboratory, Universitat Pompeu Fabra, PRBB, C/ Doctor Aiguader 88, 08003 Barcelona, Spain · Instituci´o Catalana de Recerca i Estudis Avan¸cats (ICREA), Passeig Llu´ıs Companys 23, 08010 Barcelona, Spain

  19. Agentic Exploration of Physics Models

    Sep 29, 2025Maximilian Nägele, Florian MarquardtAI Agents for Scientific DiscoveryScientific Discovery

    Max Planck Institute for the Science of Light, Staudtstraße 2, 91058 Erlangen, Germany · Department of Physics, Friedrich-Alexander Universität Erlangen-Nürnberg, Staudtstraße 5, 91058 Erlangen, Germany

  20. AI Scientists for Building Virtual-Cell Models

    Aug 4, 2025Xiangru Tang, Jiapeng Chen, Daniel Shao +12AI Agents for Scientific DiscoveryAutonomous Research Agents

    Yale University · University of Pennsylvania · Helmholtz Zentrum München +3

  21. GenoMAS: Guided Multi-Agent Programming for Scientific Discovery from Genomic Data

    Jul 28, 2025Haoyang Liu, Yijiang Li, Haohan WangAI Agents for Scientific DiscoveryData Analysis Agents

    University of Illinois at Urbana-Champaign · University of California, San Diego

  22. Neural Architecture Discovery via Autonomous Evolution

    Jul 24, 2025Weixian Xu, Yixiu Liu, Yang Nan +4Autonomous Research AgentsAI Agents for Scientific Discovery

    Shanghai Jiao Tong University · SII · GAIR +1