AI Agents for Scientific Discovery

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  1. Empowering Polymeric Materials Discovery by Artificial Intelligence

    Jun 18, 2026Chenyao Ma, Linda Zhang, Yuheng Chen +29AI Agents for Scientific DiscoveryMaterials Science

  2. Agentic Discovery of Non-Canonical Antimicrobial Peptides with AMPGAN v3

    Jun 15, 2026Jay Jung, Xiaohan Zhang, Shenghan Song +8AI Agents for Scientific DiscoveryMolecular Generation

  3. DeepRoot: A KG-Coordinated Multi-Agent System for Therapeutic Reasoning over Historical Medical Texts

    Jun 14, 2026Zijian Carl Ma, Sean J. Wang, Sijbren Kramer +1Historical Document AnalysisMulti-Agent LLM Systems

  4. Pepti-Agent: An AI Agent for Peptide Design and Optimization

    Jun 13, 2026Houxu Chen, Achuth Chandrasekhar, Amir Barati FarimaniAI Agents for Scientific DiscoveryLarge Language Model-Guided Optimization

  5. EpiBench: Verifiable Evaluation of AI Agents on Epigenomics Analysis

    Jun 11, 2026Harihara Muralidharan, Reema Baskar, Soo Hee Lee +2AI Agents for Scientific DiscoveryAI Agent Evaluation

  6. AgentSociety 2: An Integrated Research Environment for Executable Social Science

    Jun 11, 2026Jinghua Piao, Jun Zhang, Haoyu Huang +16Multi-Agent LLM SystemsAI Agents for Scientific Discovery

  7. TerraBench: Can Agents Reason Over Heterogeneous Earth-System Data?

    Jun 11, 2026Dat Tien Nguyen, Thao Nguyen, Fadillah Adamsyah Maani +5AI Agents for Scientific DiscoveryScientific Reasoning

  8. MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

    Jun 11, 2026Zehong Wang, Yijun Ma, Connor R. Schmidt +7AI Agents for Scientific DiscoveryMolecular Dynamics Simulation

  9. Fantastic Scientific Agents and How to Build Them: AgentBuild for Rietveld Refinement

    Jun 11, 2026Woong Shin, Craig A. Bridges, Marshall T. McDonnell +1AI Agents for Scientific DiscoveryLLM Agent Self-Improvement

  10. Harnessing the Collective Intelligence of AI Agents in the Wild for New Discoveries

    Jun 9, 2026Federico Bianchi, Yongchan Kwon, Aneesh Pappu +1AI Agents for Scientific DiscoveryMulti-Agent Collaboration

  11. SciTrace: Trajectory-Aware Safety Reasoning for Scientific Discovery Agents

    Jun 6, 2026Tanush Swaminathan, Runmin Jiang, Letian Zhang +1AI Agents for Scientific DiscoveryLLM Safety Evaluation

  12. Agentic multi-fidelity learning of quasiparticle and excitonic properties

    Jun 5, 2026Arnab Neogi, Aaron Forde, Christopher A. Lane +2AI Agents for Scientific DiscoveryMaterials Property Prediction

  13. CP-Agent: Context-Aware Multimodal Reasoning for Cellular Morphological Profiling under Chemical Perturbations

    Jun 2, 2026Yuxin Zhang, Yiyao Li, Ping Shu Ho +3AI Agents for Scientific DiscoveryMultimodal Contrastive Learning

  14. Site4Drug: Predicting Drug-Binding Target Sites with an AI Agent

    Jun 1, 2026Taehan Kim, Sarrah Rose Mikhail Leung, Bharat Mekala +1AI Agents for Scientific DiscoveryDrug Discovery

  15. Self-Revising Discovery Systems for Science: A Categorical Framework for Agentic Artificial Intelligence

    May 31, 2026Fiona Y. Wang, Markus J. BuehlerAI Agents for Scientific DiscoveryAutonomous Scientific Discovery

  16. CodeCytos: AI-assisted spatial molecular imaging analysis via code-augmented agent action space

    May 30, 2026Hung Q. Vo, Huy Q. Vo, Son T. Ly +6Computational PathologySpatial Transcriptomics

  17. Learning to Choose: An Empowerment-Guided Multi-Agent System with semantic communication for Adaptive Method Selection

    May 28, 2026Geremy Loachamín-Suntaxi, Robert Lazar, Dimitrios G. Giovanis +2Multi-Agent LLM SystemsAI Agents for Scientific Discovery

  18. Battery-Sim-Agent: Leveraging LLM-Agent for Inverse Battery Parameter Estimation

    May 28, 2026Jiawei Chen, Xiaofan Gui, Shikai Fang +4AI Agents for Scientific DiscoveryLarge Language Model-Guided Optimization

  19. DeepSurvey: Agent-Oriented Automated Survey Generation with Analytical Depth and Citation Reliability

    May 28, 2026Ziyue Yang, Da Ma, Hanqi Li +8AI for ScienceAI Agents for Scientific Discovery

  20. First head-to-head comparison of agentic AI applied to the analysis of simulated data of the Einstein Telescope

    May 27, 2026Gianluca IngugliaAI Agents for Scientific DiscoveryAI Agent Evaluation

  21. Closed-Loop Molecular Design with Calibrated Deference

    May 27, 2026Newman Cheng, Gordon Broadbent, Jason Dong +11Molecular OptimizationAI Agents for Scientific Discovery

  22. AtomComposer: Discovering Chemical Space from First Principles with Reinforcement Learning

    May 27, 2026Bjarke Hastrup, Francois Cornet, Tejs Vegge +1AI Agents for Scientific Discovery3D Molecular Generation

  23. AI Research Agents Narrow Scientific Exploration

    May 27, 2026Yixuan Tang, Yi YangAI Agents for Scientific DiscoveryAI Agent Evaluation

  24. AIBuildAI-2: A Knowledge-Enhanced Agent for Automatically Building AI Models

    May 27, 2026Ruiyi Zhang, Peijia Qin, Qi Cao +2Continual Learning for LLM AgentsAI Agents for Scientific Discovery

  25. PolyFusionAgent: A Multimodal Foundation Model and Autonomous AI Assistant for Polymer Property Prediction and Inverse Design

    May 26, 2026Manpreet Kaur, Xingying Zhang, Qian LiuAI Agents for Scientific DiscoveryMaterials Property Prediction