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. Agentic Discovery with Active Hypothesis Exploration for Visual Recognition

    Apr 14, 2026Jaywon Koo, Jefferson Hernandez, Ruozhen He +3Neural Architecture SearchAI Agents for Scientific Discovery

    Rice University

  2. VERITAS: A Multi-Agent Co-Scientist for Verifiable Image-Derived Hypothesis Testing

    Apr 13, 2026Lucas Stoffl, Benedikt Wiestler, Johannes C. PaetzoldAI Agents for Scientific DiscoveryHealthcare

    Department of Radiology, Weill Cornell Medicine, New York, USA · Cornell Tech, New York, USA · TUM University Hospital, Munich, Germany +2

  3. Prism: An Evolutionary Memory Substrate for Multi-Agent Open-Ended Discovery

    Apr 8, 2026Suyash MishraAgent Memory ManagementGraph-Based Agent Memory

    AI Researcher · Basel, Switzerland

  4. Artificial Intelligence and the Structure of Mathematics

    Apr 7, 2026Maissam Barkeshli, Michael R. Douglas, Michael H. FreedmanAI Agents for Scientific DiscoveryMathematical Reasoning

    Meta Superintelligence Labs, Fundamental AI Research · Department of Physics and Joint Quantum Institute, University of Maryland, College Park · Center for Mathematical Sciences and Applications, Harvard University +1

  5. EpiBench: Benchmarking Multi-turn Research Workflows for Multimodal Agents

    Apr 7, 2026Xuan Dong, Huanyang Zheng, Tianhao Niu +7AI Agent BenchmarksAI Agents for Scientific Discovery

    Harbin Institute of Technology

  6. SKILLFOUNDRY: Building Self-Evolving Agent Skill Libraries from Heterogeneous Scientific Resources

    Apr 5, 2026Shuaike Shen, Wenduo Cheng, Mingqian Ma +3Agent Skill LearningAI Agents for Scientific Discovery

    Ray and Stephanie Lane Computational Biology Department, School of Computer Science, Carnegie Mellon University · Machine Learning Department, School of Computer Science, Carnegie Mellon University

  7. CliffSearch: Structured Agentic Co-Evolution over Theory and Code for Scientific Algorithm Discovery

    Apr 1, 2026Youssef Mroueh, Carlos Fonseca, Brian Belgodere +1LLMs for Evolutionary OptimizationAutomated Algorithm Discovery

    IBM Research

  8. BloClaw: An Omniscient, Multi-Modal Agentic Workspace for Next-Generation Scientific Discovery

    Apr 1, 2026Yao Qin, Yangyang Yan, Jinhua Pang +1AI Agents for Scientific DiscoveryAI for Science

    AI Innovation Department, Beijing 1st Biotech Group Co., Ltd. · Diplomatic Negotiation Simulation and Data Lab · First Medical Center, Chinese PLA General Hospital, No. 28 Fuxing Road, Haidian District, Beijing, China

  9. The Future of AI is Many, Not One

    Mar 30, 2026Daniel J. Singer, Luca Garzino DemoAI Agents for Scientific DiscoveryMulti-Agent LLM Systems

    University of Pennsylvania, Department of Philosophy and Wharton Legal Studies & Business Ethics · University of Pennsylvania, Department of Philosophy

  10. Towards a Medical AI Scientist

    Mar 30, 2026Hongtao Wu, Boyun Zheng, Dingjie Song +5AI Agents for Scientific DiscoveryScientific Hypothesis Generation

    The Chinese University of Hong Kong · Lehigh University · Microsoft Research +1

  11. Deep Research of Deep Research: From Transformer to Agent, From AI to AI for Science

    Mar 30, 2026Yipeng YuDeep Research AgentsAI Agents for Scientific Discovery

  12. TianJi:An autonomous AI meteorologist for discovering physical mechanisms in atmospheric science

    Mar 29, 2026Kaikai Zhang, Xiang Wang, Haoluo Zhao +4AI Agents for Scientific DiscoveryAutonomous Scientific Discovery

    School of Artificial Intelligence, Nanjing University of Information Science and Technology, Nanjing, China · State Key Laboratory of Climate System Prediction and Risk Management (CPRM), Nanjing University of Information Science and Technology, Nanjing, 210044, China · College of Computer Science and Technology, China University of Petroleum, Qingdao, Shandong, China

  13. AIRA_2: Overcoming Bottlenecks in AI Research Agents

    Mar 27, 2026Karen Hambardzumyan, Nicolas Baldwin, Edan Toledo +22Autonomous Research AgentsAI Agent Architecture

    FAIR at Meta · University College London · University of Oxford

  14. Can AI Scientist Agents Learn from Lab-in-the-Loop Feedback? Evidence from Iterative Perturbation Discovery

    Mar 27, 2026Gilles Wainrib, Barbara Bodinier, Haitem Dakhli +5AI Agents for Scientific DiscoveryLarge Language Model-Guided Scientific Discovery

    Owkin Inc.

  15. AI-Supervisor: Autonomous AI Research Supervision via a Persistent Research World Model

    Mar 25, 2026Yunbo LongAutonomous Research AgentsAI Agents for Scientific Discovery

  16. Closing the Auto-Research Loop: An AI Co-Scientist for Production Search Ranking

    Mar 23, 2026Liwei Wu, Cho-Jui HsiehAutonomous Research AgentsLearning to Rank

    Trip.com Group · UCLA

  17. Early Discoveries of Algorithmist I: Promise of Provable Algorithm Synthesis at Scale

    Mar 23, 2026Janardhan KulkarniAutomated Algorithm DiscoveryProgram Synthesis

  18. TRACE: A Multi-Agent System for Autonomous Physical Reasoning for Seismology

    Mar 22, 2026Feng Liu, Xin Cui, Jian Xu +11Physical ReasoningAI Agents for Scientific Discovery

    School of Electronic Information and Electrical Engineering, Shanghai Jiao Tong University, Shanghai, China. · Shanghai Artificial Intelligence Laboratory, Shanghai, China. · School of Earth and Space Sciences, University of Science and Technology of China, Hefei, China. +3

  19. AutoMOOSE: An Agentic AI for Autonomous Phase-Field Simulation

    Mar 22, 2026Sukriti Manna, Henry Chan, Subramanian K. R. S. SankaranarayananComputational Materials ScienceAI Agents for Scientific Discovery

    Department of Mechanical and Industrial Engineering, University of Illinois Chicago, Chicago, IL 60607, USA · Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL 60439, USA

  20. AI Agents Can Already Autonomously Perform Experimental High Energy Physics

    Mar 20, 2026Eric A. Moreno, Samuel Bright-Thonney, Andrzej Novak +2Autonomous Research AgentsAI Agents for Scientific Discovery

    Department of Physics, Massachusetts Institute of Technology · NSF AI Institute for Artificial Intelligence and Fundamental Interactions · CERN

  21. Embodied Science: Closing the Discovery Loop with Agentic Embodied AI

    Mar 20, 2026Xiang Zhuang, Chenyi Zhou, Kehua Feng +10AI Agents for Scientific DiscoveryAutonomous Experimentation

    Zhejiang University, Hangzhou, China · Shanghai Artificial Intelligence Laboratory, Shanghai, China · Tongji University, Shanghai, China

  22. Toward Evaluation Frameworks for Multi-Agent Scientific AI Systems

    Mar 18, 2026Marcin AbramScientific Agent BenchmarksAI Agent Benchmarks

    Los Angeles, California 90089, USA

  23. OpenQlaw: An Agentic AI Assistant for Analysis of 2D Quantum Materials

    Mar 17, 2026Sankalp Pandey, Thanh-Dat Truong, Xuan-Bac Nguyen +5Tool-Using Vision-Language AgentsAI Agents for Scientific Discovery

    Quantum AI Lab, University of Arkansas, Fayetteville, AR 72701, USA · MonArk NSF Quantum Foundry, USA · Department of Physics and Astronomy, University of Utah, Salt Lake City, UT 84112, USA +1

  24. Protein Design with Agent Rosetta: A Case Study for Specialized Scientific Agents

    Mar 16, 2026Jacopo Teneggi, S. M. Bargeen A. Turzo, Tanya Marwah +4Tool-Augmented Language Model AgentsAI Agents for Scientific Discovery

    Polymathic AI · Johns Hopkins University · Center for Computational Biology, Flatiron Institute +3

  25. CausalEvolve: Towards Open-Ended Discovery with Causal Scratchpad

    Mar 15, 2026Yongqiang Chen, Chenxi Liu, Zhenhao Chen +3AI Agents for Scientific DiscoveryLarge Language Model-Guided Scientific Discovery

    MBZUAI · Carnegie Mellon University · TMLR Group, Hong Kong Baptist University +1

  26. An End-to-end Architecture for Collider Physics and Beyond

    Mar 15, 2026Shi Qiu, Zeyu Cai, Jiashen Wei +7Autonomous Research AgentsAI Agents for Scientific Discovery

    School of Physics, Peking University, Beijing 100871, China · Center for High Energy Physics, Peking University, Beijing 100871, China · School of Physics, Zhengzhou University, Zhengzhou 450001, China +3

  27. From Experiments to Expertise: Scientific Knowledge Consolidation for AI-Driven Computational Physics

    Mar 13, 2026Haonan HuangAI Agents for Scientific DiscoveryComputational Materials Science

    Department of Physics, Princeton University, Princeton, NJ 08540, USA.

  28. ELISA: An Interpretable Hybrid Generative AI Agent for Expression-Grounded Discovery in Single-Cell Genomics

    Mar 12, 2026Omar CoserAI Agents for Scientific DiscoverySingle-Cell Transcriptomics

  29. Multi-Agent Collaboration for Automated Design Exploration on High Performance Computing Systems

    Mar 12, 2026Harshitha Menon, Charles F. Jekel, Kevin Korner +15AI Agents for Scientific DiscoveryMulti-Agent LLM Systems

    Lawrence Livermore National Laboratory, Livermore, CA, USA · Sandia National Laboratories, Albuquerque, NM, USA · Los Alamos National Laboratory, Los Alamos, NM, USA +1

  30. From Phase Prediction to Phase Design: A ReAct Agent Framework for High-Entropy Alloy Discovery

    Mar 10, 2026Iman Peivaste, Salim BelouettarInverse DesignMaterials Science

    Luxembourg Institute of Science and Technology (LIST), 5, Avenue des Hauts-Fourneaux, Esch-sur-Alzette, 4362, Luxembourg · Department of Physics and Materials Science, University of Luxembourg, L-4365 Esch-sur-Alzette, Luxembourg