AI Agents for Scientific Discovery

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

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

  1. 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 DiscoveryGravitational-Wave Astronomy

  2. SciIntegrity-Bench: A Benchmark for Evaluating Academic Integrity in AI Scientist Systems

    May 11, 2026Zonglin Yang, Xingtong Liu, Xinyan XuAI Agents for Scientific DiscoveryAI Agent Evaluation

  3. Evolutionary Ensemble of Agents

    May 9, 2026Zongmin Yu, Liu YangAI Agents for Scientific DiscoveryEvolutionary Optimization

  4. Agentic AI Scientists Are Not Built For Autonomous Scientific Discovery

    May 9, 2026Harshit Bisht, Vinay Kumar, Kevin Maik Jablonka +2AI Agents for Scientific DiscoveryScientific Hypothesis Generation

  5. MDGYM: Benchmarking AI Agents on Molecular Simulations

    May 9, 2026Vinay Kumar, Satyendra Rajput, Mausam +1AI Agents for Scientific DiscoveryAI Agent Evaluation

  6. 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 DiscoveryAutomated Algorithm Discovery

  7. ADKO: Agentic Decentralized Knowledge Optimization

    May 8, 2026Lucas Nerone Rillo, Zhanhong Jiang, Nastaran Saadati +4Multi-Agent System OptimizationAI Agents for Scientific Discovery

  8. 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 DiscoveryAutonomous Scientific Discovery

  9. Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning

    May 8, 2026Yuyang Wu, Yue Huang, Shuaike Shen +8AI Agents for Scientific DiscoveryLLM Agent Evaluation

  10. 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 DiscoveryLLM Information Extraction

  11. 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 DiscoveryDeep Research Agents

  12. BioResearcher: Scenario-Guided Multi-Agent for Translational Medicine

    May 7, 2026Remigiusz Kinas, Joanna Krawczyk, Rafał Powalski +6Multi-Agent OrchestrationAI Agents for Scientific Discovery

  13. Experiment-as-Code Labs: A Declarative Stack for AI-Driven Scientific Discovery

    May 6, 2026Zhenning Yang, Yuhan Chen, Patrick Tser Jern Kon +5AI for ScienceAI Agents for Scientific Discovery

  14. An explainable hypothesis-driven approach to Drug-Induced Liver Injury with HADES

    May 4, 2026Maciej Wisniewski, Bartosz Topolski, Pawel Dabrowski-Tumanski +2Explainable Artificial IntelligenceAI Agents for Scientific Discovery

  15. Agents and Tokens: Multi-Agent Autonomous Reasoning over a Hydrodynamic Token Store

    May 1, 2026Jinpai Zhao, Albert Cerrone, Joannes Westerink +1Multi-Agent OrchestrationAI Agents for Scientific Discovery

  16. D3-Gym: Constructing Real-World Verifiable Environments for Data-Driven Discovery

    Apr 30, 2026Hanane Nour Moussa, Yifei Li, Zhuoyang Li +7AI Agents for Scientific DiscoveryAI Agent Benchmarks

  17. A self-evolving agent for explainable diagnosis of DFT-experiment band-gap mismatch

    Apr 29, 2026Yue Li, Bijun TangAI Agents for Scientific DiscoveryMaterials Science

  18. Can Current Agents Close the Discovery-to-Application Gap? A Case Study in Minecraft

    Apr 27, 2026Zhou Ziheng, Huacong Tang, Jinyuan Zhang +9AI Agents for Scientific DiscoveryCircuit Discovery

  19. QED: An Open-Source Multi-Agent System for Generating Mathematical Proofs on Open Problems

    Apr 27, 2026Chenyang An, Qihao Ye, Minghao Pan +1AI Agents for Scientific DiscoveryAutomated Theorem Proving

  20. Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery

    Apr 26, 2026Mingze Li, Yu Rong, Songyou Li +16AI Agents for Scientific DiscoveryMaterials Property Prediction

  21. EvoMaster: A Foundational Evolving Agent Framework for Agentic Science at Scale

    Apr 19, 2026Xinyu Zhu, Yuzhu Cai, Zexi Liu +20Continual Learning for LLM AgentsAI Agents for Scientific Discovery

  22. ClimAgent: LLM as Agents for Autonomous Open-ended Climate Science Analysis

    Apr 18, 2026Hao Wang, Jindong Han, Wei Fan +1AI Agents for Scientific DiscoveryClimate Science

  23. Stargazer: A Scalable Model-Fitting Benchmark Environment for AI Agents under Astrophysical Constraints

    Apr 17, 2026Xinge Liu, Terry Jingchen Zhang, Bernhard Schölkopf +2AI Agents for Scientific DiscoveryAI Agent Benchmarks

  24. The Agentification of Scientific Research: A Physicist's Perspective

    Apr 16, 2026Xiao-Liang QiAI for ScienceAI Agents for Scientific Discovery

  25. An AI Co-Data-Scientist for Prioritizing Candidate Biomarkers from Wearable Sensor Data

    Apr 16, 2026Yubin Kim, Salman Rahman, Samuel Schmidgall +33AI Agents for Scientific DiscoveryScientific Discovery

  26. MIND: AI Co-Scientist for Material Research

    Apr 15, 2026Geonhee Ahn, Donghyun Lee, Hayoung Doo +3AI Agents for Scientific DiscoveryAutonomous Experimentation