AI Agents for Scientific Discovery

Ask about this topic

Momentum

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

Jul 13Week of Sep 28
View on map

Latest papers 175

All topics
CardsList

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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.

  7. 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

  8. 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

  9. 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

  10. 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

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

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

    Independent Researcher, Bird AI Solutions

  12. 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

  13. 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

  14. 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

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

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

  16. Training AI Scientists to Replicate Research

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

    1Inherent

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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.

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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.

  28. 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

  29. 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

  30. 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