AI Agents for Scientific Discovery

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26 papers in the last four weeks, up 44% on the four weeks before. 0.3% of all new papers.

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  1. A Society of Researchers: Designing Institutions for Populations of Autonomous Research Agents

    Oct 7, 2026Ali Asaria, Deep Gandhi, Tony SalomoneAutonomous Research AgentsMulti-Agent Systems

    Transformer Lab Canada

  2. LLM-Assisted Generation of Transparent, Open-Source Multiphysics Models of Electrochemical Devices

    Oct 7, 2026Sebastian Castro, Maya F. Schuchert, Spencer A. McCluskey +2LLM Code GenerationPhysics-Based Simulation

    Department of Chemical and Biomolecular Engineering, New York University, Brooklyn, NY, USA · Department of Chemical and Biological Engineering, University of British Columbia, Vancouver, BC, Canada

  3. From Expert-Guided Proof Search to Automated Open-Problem Solving

    Oct 7, 2026Adrián Zámečník, Matěj Kripner, Martin Koutecký +5Automated Theorem ProvingAI Agents for Scientific Discovery

    Computer Science Institute, Charles University · Institute of Formal and Applied Linguistics, Charles University · Department of Applied Mathematics, Charles University +1

  4. CircuitATLAS: Agentic reasoning over a systems neuroscience knowledge graph for target discovery in circuitopathies

    Oct 7, 2026Gabriel Ocana-Santero, Marko TvrdicDrug DiscoveryBiomedical KGs

    Exin Therapeutics, Inc., 2261 Market Street STE 22614, San Francisco, California 94114, United States

  5. Ream: Unfolding Mutual Awareness in Human-Agent Workspaces

    Oct 7, 2026Peiling Jiang, Sangho Suh, Varsha Kishore +6Human-AI CollaborationAI Agents for Scientific Discovery

    University of California San Diego La Jolla, California, USA · Allen Institute for AI (Ai2) · Allen Institute for AI Seattle, WA, USA +1

  6. A self-learning scientific agent for X-ray diffraction

    Oct 6, 2026Bin Cao, Huichi Zhou, Runyu Yang +7AI Agents for Scientific DiscoveryMaterials Science

    The Hong Kong University of Science and Technology (Guangzhou), China · University College London, United Kingdom · AI Lab, The Yangtze River Delta, China +1

  7. From Benchmark to Bench: Can Agents Survive Real-World Drug Discovery?

    Oct 5, 2026Pierre Llompart, Levent Guner, Helen Lai +2AI Agents for Scientific DiscoveryLLM Agent Orchestration

    AMD Silo AI, Stockholm, Sweden · Molecular AI, Discovery Sciences, R&D, AstraZeneca, Cambridge, UK · Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden +1

  8. Bridging the Evidence-to-Execution Gap:A Reflective Agent for Multi-Objective Peptide Design

    Oct 5, 2026Haosen Zhang, Yang YangAI Agents for Scientific DiscoveryLarge Language Model-Guided Optimization

    School of Agriculture and Biology, Shanghai Jiao Tong University · School of Computer Science, Shanghai Jiao Tong University

  9. AgentDiscover: Autonomous Discovery with Minimal Search Scaffolding

    Oct 4, 2026Mahdi Farahbakhsh, Ilan Sela, Fatemeh Doudi +4AI Agents for Scientific DiscoveryAutomated Algorithm Discovery

    Texas A&M University

  10. From Scientific Observations to Mechanisms: Benchmarking Hypothesis Generation by AI Scientists

    Oct 4, 2026Xiaxun Xie, Qingqing Long, Meng Xiao +4AI Agents for Scientific DiscoveryScientific Hypothesis Generation

    Computer Network Information Center, Chinese Academy of Sciences · National University of Singapore · Sichuan University

  11. ScholarCatalyst: A Benchmark for Retrieving Papers That Inspire New Research

    Oct 1, 2026Sohyeon Kim, Yoonho Lee, Bo Liu +11AI Agents for Scientific DiscoveryAgentic Search

    Stanford University · Seoul National University · University of Washington +3

  12. YouRA: A Persistent-State Architecture for Evidence-Traceable Autonomous Research Agents

    Oct 1, 2026Yoonkyu Woo, Woojin Lee, Jin-Xia HuangAI Agent ReliabilityAI Agents for Scientific Discovery

    Electronics and Telecommunications Research Institute, Republic of Korea · Department of Artificial Intelligence, University of Science and Technology, Republic of Korea

  13. Can AI Scientists Coordinate at Runtime?

    Oct 1, 2026Zijian Liu, Yangzhixin Luo, Junyu Lu +6Multi-Agent CoordinationMulti-Agent Orchestration

    University of Oxford · King Abdullah University of Science and Technology · University of Sydney +1

  14. CompMat-Bench: Benchmarking AI Agents for Computational Materials Science

    Sep 30, 2026Chenmu Zhang, Levi Felix, Jun-Jie Zhang +6AI Agents for Scientific DiscoveryAI Agent Evaluation

    Department of Materials Science and NanoEngineering Rice University, Houston, TX 77005, USA

  15. Cogentic: Multi-Agent Orchestration for Automated Proof Discovery

    Sep 30, 2026Yang Cai, Vineet Gupta, Yanchen Jiang +4Multi-Agent LLM SystemsAI Agents for Scientific Discovery

    Google Research · Yale University · Google DeepMind

  16. How AI Agents Discover Scientific Equations: From Hydrotope Rediscovery to New Water-Wave Amplitudes

    Sep 30, 2026Zihan Zhou, Digvijay Wadekar, Matias ZaldarriagaAI Agents for Scientific DiscoveryScientific Discovery

    Department of Physics, Princeton University, Princeton, NJ 08540, USA · Center for Gravitational Physics, University of Texas at Austin, Austin, TX 78712, USA · School of Natural Sciences, Institute for Advanced Study, 1 Einstein Drive, Princeton, NJ 08540, USA

  17. Experimental Experience Modeling for Autonomous Research

    Sep 30, 2026Wenda Wei, Yingchen Zhang, Ruqing Zhang +3AI Agents for Scientific DiscoveryAutonomous Experimentation

    State Key Laboratory of AI Safety · Institute of Computing Technology, Chinese Academy of Sciences · University of Chinese Academy of Sciences +1

  18. Can an AI Agent Rediscover a Blaschke-Curve Invariant?

    Sep 29, 2026Yunus E. ZeytuncuAI Agents for Scientific DiscoveryAI Agent Evaluation

    University of Michigan-Dearborn

  19. Solver Agent: an Agentic AI Framework for Theoretical Physics Computations Applied to F-theory Uplifts of O3-planes and S-folds

    Sep 28, 2026Eliott Morgensztern, Cesar Fierro Cota, Alessandro MininnoAI Agents for Scientific DiscoveryLLM Agent Verification

    Sorbonne Université, CNRS, Laboratoire de Physique Théorique et Hautes Energies, Campus Pierre et Marie Curie, 4 place Jussieu, F-75005, Paris, France · Department of Physics, University of Wisconsin–Madison, 1150 University Avenue, Madison, WI 53706, USA

  20. Reinforcing Agentic Creativity in Scientific Ideation with Night Science

    Sep 28, 2026Priyanka Kargupta, Silviu Cucerzan, Shweti Mahajan +4AI Agents for Scientific DiscoveryScientific Hypothesis Generation

    University of Illinois Urbana-Champaign · Microsoft · Microsoft Research

  21. NeuronDiscover: Agent-in-Twin for Mechanistic Discovery in Neuronal Microenvironments with World Action Models

    Sep 28, 2026Haowei Xu, Wanyi Fu, Hongbin Han +1AI Agents for Scientific DiscoveryScientific Discovery

    Institute of Medical Technology, Peking University Health Science Center, Beijing, China · Beijing Key Laboratory of Intelligent Neuromodulation and Brain Disorder Treatment, Beijing, China · Department of Radiology, Peking University Third Hospital, Beijing, China +1

  22. Advancing Model Research in AgentX: Long-Horizon Autonomy for Industrial Recommender Systems

    Sep 24, 2026Shuang Yang, Zijie Zhuang, Changxin Lao +20AI Agents for Scientific DiscoveryLong-Horizon Agent Evaluation

  23. Driving Epidemic Models with AI Agents: the Epydemix Agent Framework

    Sep 23, 2026Nicolò Gozzi, Ciro Cattuto, Alessandro VespignaniAI Agents for Scientific DiscoveryLLM Agent Harnesses

    ISI Foundation, Turin, Italy · Network Science Institute, Northeastern University, Boston, MA, USA

  24. Large Knowledge Model: A Knowledge Foundation for Agentic Science at Scale

    Sep 23, 2026Yuan Huang, Sihan Hu, Hongyu Gu +18KG ConstructionAI Agents for Scientific Discovery

    DP Technology, Beijing, China · Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing, China · International Center for Quantum Materials, School of Physics, Peking University, Beijing, China +4

  25. Discover, Falsify, Revise: Auditing Input-Use Claims from Source Code to Predictive Contribution in Agent-Discovered Cell Models

    Sep 23, 2026Mengran Li, Bo Li, Chengyang Zhang +3AI Agents for Scientific DiscoveryAI Agent Auditing

    Sun Yat-sen University · University of Macau · Sichuan University +3

  26. The AI Neuroscientist: An Interactive Agentic Interface for Neuroimaging Analysis

    Sep 21, 2026Aakash Patel, Panos Ketonis, Shreya Saxena +2AI Agents for Scientific DiscoveryLLM Agent Evaluation

    Department of Computer Science, Yale University · Wu Tsai Institute, Yale University · Department of Biomedical Engineering, Yale University +2

  27. ScholarStack: Layered Research Asset Orchestration and Cross-Task Reuse for Scientific Agents

    Sep 20, 2026ScholarSeed AI Team, Caoqinwei Gong, Xue Jiang +17AI Agents for Scientific DiscoveryEvidence-Grounded Generation

    DAMO Academy, Alibaba Group

  28. Agora: Git as Shared Memory for Collective AutoResearch

    Sep 16, 2026Yifan Zhang, Yunheng Zou, Shaokun Zhang +5AI Agents for Scientific DiscoveryMulti-Agent Collaboration

    NVIDIA

  29. Discovery Foundation Models: Toward Open-Ended Discovery Intelligence

    Sep 14, 2026Ling Yang, Zhenfei Yin, Yingcheng WuAI Agents for Scientific DiscoveryAutonomous Scientific Discovery

    DFM Scientist Collaboration Program

  30. Atria Dawn: The Dawn of Agentic Superintelligence

    Sep 14, 2026Honglin Guo, Tao Gui, Kun Cai +140AI Agents for Scientific DiscoveryAI Agent Benchmarks

  31. El Agente Potente: High-Throughput Agentic Atomistic Simulations

    Sep 13, 2026Tsz Wai Ko, Jiaru Bai, Thomas Swanick +6AI Agents for Scientific DiscoveryScientific Workflow Automation

    Department of Chemistry, University of Toronto, 80 St. George St., Toronto, ON M5S 3H6, Canada · 2Vector 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 +7

  32. MLIP Detective: Active Failure Mode Discovery Beyond Benchmark Scores for Machine-Learning Interatomic Potentials

    Sep 8, 2026Ryuhei Okuno, Nontawat Charoenphakdee, Kaoru Hisama +1AI Agents for Scientific DiscoveryMachine Learning Interatomic Potentials

    Preferred Networks

  33. Online Surrogate Repair: Decoupling High-Fidelity Feedback from Search Length in Closed-Loop Discovery

    Sep 7, 2026Xiaotang Feng, Philip Torr, Bruno AndreisAI Agents for Scientific DiscoverySurrogate-Assisted Optimization

    Department of Engineering Science, University of Oxford · Department of Physics, University of Oxford · Slater Labs

  34. Scores Alone Do Not Prove Discovery: The Discovery Certification Protocol for Auditing AI Research Agents

    Sep 7, 2026Jingjie Ning, Shanshan Zhong, Xiaochuan Li +1AI Agents for Scientific DiscoveryAlgorithmic Auditing

    School of Computer Science, Carnegie Mellon University

  35. TruthInsightBench: An Evidence-Grounded Benchmark for Automated Evaluation of Open-Ended Scientific Discovery Agents

    Sep 4, 2026Zhibo Yang, Chen Zhang, Yuewei Zhang +1AI Agents for Scientific DiscoveryAI Agent Benchmarks

    TruthInsight-AI

  36. Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening

    Sep 1, 2026Zhilong Song, Lixue ChengAI Agents for Scientific DiscoveryCrystal Structure Prediction

    Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China. · IAS Center for AI for Scientific Discoveries, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China. · Department of Chemical and Biological Engineering, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China.

  37. Dr. Claw: An AI Scientist Workspace for Vibe Research

    Aug 31, 2026Dingjie Song, Hanrong Zhang, Dawei Liu +10AI Agents for Scientific DiscoveryCoding Agents

    Lehigh University · University of Illinois Chicago · University of Pennsylvania +3

  38. PaperGym: Rubric-Centered Evolution for Research-Plan Generation

    Aug 31, 2026Yuhan Wang, Zhengxi Lu, Yuchen Yan +6AI Agents for Scientific DiscoveryRubric-Based RL

    Zhejiang University · Apple

  39. Ideation Arena: Evaluating LLM Generated Research Ideas with Battle-style Human Expert Assessment

    Aug 30, 2026Zhiyu Chen, Keyu Zhao, Jigao Fu +8AI Agents for Scientific DiscoveryLLM-as-a-Judge

    1Fudan University · 3Tsinghua University · 4Zhongguancun Institute of Artificial Intelligence +1

  40. HALO: A Physics-Aware LLM Agent Framework for Nanophotonic Design

    Aug 28, 2026Yubo Zhang, Jinlin Xiang, Zijun Zhao +3AI Agents for Scientific DiscoveryLLM Agent Planning

    Department of Electrical & Computer Engineering, University of Washington, Seattle, WA, USA

  41. Orchestra: Corroboration-Based Regulatory Candidate Discovery via Composed Bioinformatics MCP Agents

    Aug 27, 2026Jose A. BirdCancer GenomicsMulti-Agent Orchestration

    Independent Researcher, Bird AI Solutions

  42. Designing a Robust LLM-Based Evaluation System for Agentic AI in Drug Discovery Through Human Alignment

    Aug 21, 2026Emma Granqvist, Rocío Mercado, Samuel GenhedenAI Agents for Scientific DiscoveryLLM-as-a-Judge

    Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden · Department of Computer Science and Engineering, Section for Data Science and AI, Chalmers University of Technology and University of Gothenburg, Gothenburg, Sweden · Science for Life Laboratory (SciLifeLab), Gothenburg, Sweden

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

    Aug 19, 2026Pavlo O. Dral, Hassan Nawaz, Arif UllahAI Agents for Scientific DiscoveryAI Agent Evaluation

    State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, Fujian 361005, China · Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, ul. Grudziadzka 5, 87-100 Toruń, Poland · Institute of Advanced Studies, Nicolaus Copernicus University in Toruń, ul. Wileńska 4, 87-100 Toruń, Poland +2

  44. OmniScientist: An Omni-Modal Omni-Discipline AI Scientist

    Aug 13, 2026Bobo Li, Hao Fei, Tianjie Ju +2AI Agents for Scientific DiscoveryScientific Discovery

    1National University of Singapore · University of Oxford

  45. Intern-S2-Preview: Scientific Agentic Foundation Model

    Aug 13, 2026Lei Bai, Jiaqi Cao, Chiyu Chen +122AI Agents for Scientific DiscoveryTime Series Forecasting

  46. Training AI Scientists to Replicate Research

    Aug 13, 2026Damon Falck, Samer Sabri, Anja Surina +8AI Agents for Scientific DiscoveryAI Agent Benchmarks

    1Inherent

  47. Mechanist: AI as a Scientific Instrument for Discovering the Mechanisms of Intelligence

    Aug 12, 2026Mengru Wang, Junfeng Fang, Shuofei Qiao +16AI Agents for Scientific DiscoveryMechanistic Interpretability

    Zhejiang University · National University of Singapore · Heriot-Watt University +3

  48. ChemWorld: Programmable Chemical Worlds for Controlled and Replayable Agent Experimentation

    Aug 11, 2026Jiangjie Qiu, Yijun Li, Xiaonan WangAI Agents for Scientific DiscoveryScientific Reproducibility

    Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, State Key Laboratory of Chemical Engineering and Low-Carbon Technology, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China

  49. Tree-of-Ideas: Automated Research Ideation via Cross-Trajectory Reasoning over Scholarly Evolution

    Aug 11, 2026Xun Li, Yiying Yang, Pengtao Li +8AI Agents for Scientific DiscoveryResearch Idea Generation

    Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ) · University of Melbourne · University of Sydney +4

  50. Agentic Auto-Research is Fuzz Testing

    Aug 10, 2026Yifeng He, Jicheng Wang, Yinzhe Zhao +2AI Agents for Scientific DiscoveryAutonomous Experimentation

    University of California, Davis · ARA Lab · Zhejiang University +2

  51. Model Discovery Agent: LLM-assisted Bayesian experiment design for data-efficient discovery of mechanistic world models

    Aug 10, 2026Kevin MurphyDynamical SystemsAI Agents for Scientific Discovery

    Dept. Computer Science Univ. British Columbia, Canada.

  52. Multi-agent discovery of practical quantum LDPC codes

    Aug 10, 2026Dongheng Qian, Tianyi LiAI Agents for Scientific DiscoveryAutomated Algorithm Discovery

    State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai 200433, China · Shanghai Research Center for Quantum Sciences, Shanghai 201315, China · University of Wisconsin–Madison, Madison, Wisconsin 53706, USA

  53. CAi Copilot: Reducing Operational Workload in Molecular Design through Intent-Driven Agentic Workflows

    Aug 7, 2026Zhu Wang, Jiangyu Chen, Yingjun Shang +4AI Agents for Scientific DiscoveryAgentic Workflows

    Shanghai Artificial Intelligence Laboratory, Shanghai, China · Nanjing University, Nanjing, China

  54. Hierarchical Server Architecture for Agentic Science

    Aug 5, 2026Vanessa Sochat, Daniel MilroyMulti-Agent CoordinationAI Agents for Scientific Discovery

    Lawrence Livermore National Laboratory Livermore, California, USA

  55. Agentic self-driving microscopy benchmarks support qualification but do not necessarily generalize to unseen tasks

    Aug 5, 2026Nathan S Johnson, Ian AbshireAI Agents for Scientific DiscoveryLLM Agent Orchestration

    Carl Zeiss Research Microscopy Solutions, 5300 Central Boulevard, Dublin, CA 94568

  56. Project2Task: Graph-Guided Project-Level Planning for Autonomous Research

    Aug 5, 2026Huirui Xu, Runtao Xu, Shuo Ren +1AI Agents for Scientific DiscoveryGraph-Based Planning

    Institute of Automation, Chinese Academy of Sciences · School of Artificial Intelligence, University of Chinese Academy of Sciences · School of Future Technology, University of Chinese Academy of Sciences +1

  57. Adversarial Fast-Moving Real-World Domains as Test Beds for Benchmarking AI Scientist Capabilities

    Aug 4, 2026William Bolton, Philip TorrAI Agents for Scientific DiscoveryBenchmark Design

    Department of Engineering Science, University of Oxford, Oxford, United Kingdom.

  58. Long-Horizon Autonomous Architecture Research with a Language-Model Agent: A Behavioural Case Study

    Aug 3, 2026Aon Safdar, Mohamed SaadeldinAI Agents for Scientific DiscoveryNeural Architecture Search

    University College Dublin, Ireland

  59. Agentic Stage-One Stellarator Optimization: Autonomous Multi-Objective Search for Finite-Beta Equilibria

    Aug 2, 2026Tingjia Zhang, Zhuoran Meng, Runlai XuAI Agents for Scientific DiscoveryMulti-Objective Optimization

  60. Tracing the Cascade: A Topology-Aware Evaluation Framework for Scientific Agent Hallucinations

    Aug 1, 2026Xinshun Feng, Ziqi Miao, Lijun Li +1AI Agents for Scientific DiscoveryHallucination in Language Models

    Shanghai Artificial Intelligence Laboratory Shanghai, China