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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AutoResearch AI: Towards AI-Powered Research Automation for Scientific Discovery
May 22, 2026Guiyao Tie, Jiawen Shi, Dingjie Song +20AI Agents for Scientific Discovery Scientific Workflow Automation
Huazhong University of Science and Technology · Lehigh University · Wuhan University +13
Toward AI VIS Co-Scientists: A General and End-to-End Agent Harness for Solving Complex Data Visualization Tasks
May 20, 2026Haichao Miao, Zhimin Li, Kuangshi Ai +4Scientific Visualization Data Visualization
Lawrence Livermore National Laboratory · Vanderbilt University · University of Notre Dame
AgentCo-op: Retrieval-Based Synthesis of Interoperable Multi-Agent Workflows
May 19, 2026Shuaike Shen, Wenduo Cheng, Shike Wang +2Multi-Agent Orchestration AI Agents for Scientific Discovery
1Ray and Stephanie Lane Computational Biology Department, School of Computer Science, Carnegie Mellon University · 2Machine Learning Department, School of Computer Science, Carnegie Mellon University
Agentic Discovery of Cryomicroneedle Formulations
May 19, 2026Hao Li, Lifu Du, Nurul Hameed +3AI Agents for Scientific Discovery
Department of Biomedical Engineering, City University of Hong Kong 83 Tat Chee Avenue, Kowloon, Hong Kong SAR, China
Harnessing AtomisticSkills for Agentic Atomistic Research
May 18, 2026Bowen Deng, Bohan Li, Matthew Cox +20AI Agents for Scientific Discovery AI Coding Agents
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA · Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA · Department of Chemistry, Kookmin University, Seoul 02707, Republic of Korea +5
Qumus: Realization of An Embodied AI Quantum Material Experimentalist
May 18, 2026Lihan Shi, Zhaoyi Joy Zheng, Xinzhe Juan +14AI Agents for Scientific Discovery Materials Science
Department of Physics, Princeton University, Princeton, New Jersey 08544, USA · Department of Electrical and Computer Engineering, Princeton University, Princeton, New Jersey 08544, USA · Department of Computer Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA +5
STRIDE: A Self-Reflective Agent Framework for Reliable Automatic Equation Discovery
May 18, 2026Jiarui Su, Songjun Tu, Bei Sun +1LLM Self-Refinement AI Agents for Scientific Discovery
Central South University · Institute of Automation, Chinese Academy of Sciences · Pengcheng Laboratory
FML-bench: A Controlled Study of AI Research Agent Strategies from the Perspective of Search Dynamics
May 17, 2026Qiran Zou, Hou Hei Lam, Wenhao Zhao +11AI Agents for Scientific Discovery Inference-Time Search
National University of Singapore · Tsinghua University · University of Minnesota +2
ArtifactLinker: Linking Scientific Artifacts for Automatic State-of-the-Art Discovery
May 16, 2026Haofei Yu, Jiaxuan You, Peter Clark +2AI Agents for Scientific Discovery Link Prediction
University of Illinois Urbana-Champaign · Allen Institute for AI
DrugSAGE:Self-evolving Agent Experience for Efficient State-of-the-Art Drug Discovery
May 14, 2026Yikun Zhang, Xiwei Cheng, Tianyu Liu +2AI Agents for Scientific Discovery AI-Assisted Scientific Research
1Northeastern University · 2Broad Institute of MIT and Harvard · 3Yale University +1
Beyond AI as Assistants: Toward Autonomous Discovery in Cosmology
May 14, 2026Licong Xu, Thomas BorrettMulti-Agent LLM Systems AI Agents for Scientific Discovery
Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA, UK · Kavli Institute for Cosmology, University of Cambridge, Madingley Road, Cambridge CB3 0HA, UK · Cavendish Astrophysics, University of Cambridge, Madingley Road, Cambridge CB3 0HA, UK
Lang2MLIP: End-to-End Language-to-Machine Learning Interatomic Potential Development with Autonomous Agentic Workflows
May 14, 2026Wenwen Li, Yuki Orimo, Nontawat CharoenphakdeeMulti-Agent LLM Systems AI Agents for Scientific Discovery
Preferred Networks, Inc., Tokyo, Japan.
Sheaf-Theoretic Transport and Obstruction for Detecting Scientific Theory Shift in AI Agents
May 13, 2026David N. Olivieri, Roque J. HernándezAI Agents for Scientific Discovery Sheaf Theory
Universidade de Vigo, Department of Computer Science (LSI), Spain
Collider-Bench: Benchmarking AI Agents with Particle Physics Analysis Reproduction
May 13, 2026Darius A. Faroughy, Sofia Palacios Schweitzer, Ian Pang +2AI Agents for Scientific Discovery AI Agent Evaluation
New High Energy Theory Center Department of Physics & Astronomy Rutgers University · Faculty of Computing & Data Sciences Boston University
OpenAaaS: An Open Agent-as-a-Service Framework for Distributed Materials-Informatics Research
May 13, 2026Peng Kang, Bixuan Li, Xiaoya Huang +5Multi-Agent Orchestration AI Agents for Scientific Discovery
National Key Laboratory of AI for Materials Science Beihang University Beijing, China · Tianmushan Laboratory Beihang University Beijing, China
ToolMol: Evolutionary Agentic Framework for Multi-objective Drug Discovery
May 12, 2026Andrew Y. Zhou, Sharvaree Vadgama, Sumanth Varambally +3Molecular Optimization AI Agents for Scientific Discovery
Department of Computer Science and Engineering, UC San Diego, La Jolla, California, United States · Department of Computer Science, Stanford University, Stanford, California · Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, La Jolla, California
GRAFT-ATHENA: Self-Improving Agentic Teams for Autonomous Discovery and Evolutionary Numerical Algorithms
May 11, 2026Juan Diego Toscano, Zhaojie Chai, George Em KarniadakisAI Agents for Scientific Discovery Automated Algorithm Discovery
Division of Applied Mathematics, Brown University, Providence, 02912, RI, USA
An agentic framework for gravitational-wave counterpart association in the multi-messenger era
May 11, 2026Yiming Dong, Yacheng Kang, Junjie Zhao +3AI Agents for Scientific Discovery Gravitational-Wave Astronomy
Department of Astronomy, School of Physics, Peking University, No. 5 Yiheyuan Road, Beijing, 100871, Beijing, China. · Kavli Institute for Astronomy and Astrophysics, Peking University, No. 5 Yiheyuan Road, Beijing, 100871, Beijing, China. · Institute for Gravitational Wave Astronomy, Henan Academy of Sciences, No. 228 Chongshili Road, Zhengzhou, 450046, Henan, China. +2
SciIntegrity-Bench: A Benchmark for Evaluating Academic Integrity in AI Scientist Systems
May 11, 2026Zonglin Yang, Xingtong Liu, Xinyan XuAI Agents for Scientific Discovery AI Agent Evaluation
Readraft Lab · Peking University · Tongji University +1
Evolutionary Ensemble of Agents
May 9, 2026Zongmin Yu, Liu YangAI Agents for Scientific Discovery Evolutionary Optimization
National University of Singapore
Agentic AI Scientists Are Not Built For Autonomous Scientific Discovery
May 9, 2026Harshit Bisht, Vinay Kumar, Kevin Maik Jablonka +2AI Agents for Scientific Discovery Scientific Hypothesis Generation
Yardi School of Artificial Intelligence, Indian Institute of Technology Delhi · Laboratory of Organic and Macromolecular Chemistry (IOMC), Friedrich Schiller University Jena · Center for Energy and Environmental Chemistry Jena, Friedrich Schiller University Jena +3
MDGYM: Benchmarking AI Agents on Molecular Simulations
May 9, 2026Vinay Kumar, Satyendra Rajput, Mausam +1AI Agents for Scientific Discovery AI Agent Evaluation
Yardi School of Artificial Intelligence, Indian Institute of Technology Delhi · Department of Computer Science and Engineering, Indian Institute of Technology Delhi · Department of Civil and Environmental Engineering, Indian Institute of Technology Delhi +1
MLS-Bench: A Holistic and Rigorous Assessment of AI Systems on Building Better AI
May 9, 2026Bohan Lyu, Yucheng Yang, Siqiao Huang +25AI Agents for Scientific Discovery Automated Algorithm Discovery
UC Berkeley · Tsinghua University · Purdue University +6
ADKO: Agentic Decentralized Knowledge Optimization
May 8, 2026Lucas Nerone Rillo, Zhanhong Jiang, Nastaran Saadati +4Multi-Agent System Optimization AI Agents for Scientific Discovery
Iowa State University · New York University
Discovering Ordinary Differential Equations with LLM-Based Qualitative and Quantitative Evaluation
May 8, 2026Sum Kyun Song, Bong Gyun Shin, Jae Yong LeeAI Agents for Scientific Discovery Autonomous Scientific Discovery
Department of Artificial Intelligence, Chung-Ang University, Seoul, Republic of Korea · Department of AI Big Data, Daejin University, Pocheon-si, Republic of Korea.
Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning
May 8, 2026Yuyang Wu, Yue Huang, Shuaike Shen +8AI Agents for Scientific Discovery LLM Agent Evaluation
Carnegie Mellon University · University of Notre Dame · University of North Carolina, Chapel Hill +1
Self-Driving Datasets: From 20 Million Papers to Nuanced Biomedical Knowledge at Scale
May 7, 2026Haydn Jones, Yimeng Zeng, Alden Rose +11AI Agents for Scientific Discovery LLM Information Extraction
Department of Computer and Information Science, University of Pennsylvania · Department of Genetics, University of Pennsylvania · 3Departments of Bioengineering and Chemical and Biomolecular Engineering,2026 University of Pennsylvania
AI co-mathematician: Accelerating mathematicians with agentic AI
May 7, 2026Daniel Zheng, Ingrid von Glehn, Yori Zwols +15AI Agents for Scientific Discovery AI-Assisted Scientific Research
Google DeepMind · Google
AI CFD Scientist: Toward Open-Ended Computational Fluid Dynamics Discovery with Physics-Aware AI Agents
May 7, 2026Nithin Somasekharan, Rabi Pathak, Manushri Dhanakoti +4AI Agents for Scientific Discovery Autonomous Scientific Discovery
1Rensselaer Polytechnic Institute
BioMedArena: An Open-source Toolkit for Building and Evaluating Biomedical Deep Research Agents
May 7, 2026Jinge Wu, Hongjian Zhou, Mingde Zeng +8AI Agents for Scientific Discovery Deep Research Agents
University of Oxford · University College London · Technical University of Munich +1

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AutoResearch AI: Towards AI-Powered Research Automation for Scientific Discovery

Guiyao Tie, Jiawen Shi, Dingjie Song, Yixiao Huang+19

Huazhong University of Science and Technology · Lehigh University · Wuhan University+13

AI Agents for Scientific Discovery Scientific Workflow Automation Human-AI Collaboration Autonomous Research Agents

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Scientific research is being reshaped by AI systems that move beyond isolated assistance toward longer-horizon workflows spanning literature grounding, hypothesis generation, experimentation, validation, reporting, and revision. This shift marks a transition from task-level AI for science to workflow-level research automation. Yet current systems remain fragmented, differing in autonomy, domain scope, execution environment, validation mechanism, and human oversight, while still struggling with evidence preservation, reproducibility, weak-direction rejection, provenance tracking, cross-domain robustness, and accountable scientific closure. This survey examines these developments through AutoResearch, defined as the developmental spectrum of AI-powered scientific workflow automation. Within it, Vibe Research denotes the human-steered region of prompt-based assistance and human-verified execution, whereas emerging AI-led systems coordinate larger portions of the discovery loop without achieving robust autonomy. We analyze how research systems redistribute control, evidence, execution, validation, and accountability across workflows and organize the field around five workflow conditions: literature and research grounding; hypothesis formation and planning; experimentation and tool use; feedback, validation, and review; and reporting and knowledge communication. We further synthesize AI scientist systems, mixed-initiative co-research frameworks, benchmarks, domain deployments, and open-source infrastructures. Finally, we propose five evaluation dimensions--novelty, validity, impact, reliability, and provenance--and show that AutoResearch autonomy is domain-conditioned, being more credible in structured, executable, and rapidly verifiable settings but limited in embodied, delayed, heterogeneous, ethical, or institutionally accountable contexts.

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