Awesome-Science-Agents

A curated list of papers, tools, and platforms on AI agents for scientific discovery (2023–2026) — spanning general science copilots, self-evolving agents and continual learning, benchmarks, physical sciences, life sciences, and social-science simulation.

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We're continually improving and expanding this collection. To add a paper, please see CONTRIBUTING.md or open an issue. For other inquiries: zoedusy123@gmail.com.

Contents

• Interactive atlas
• 🌐 Science General
  • 🔄 Self-Evolving Agents and Continual Learning
  • 📊 Benchmarks & Evaluation
• ⚛️ Physical Sciences
• 🧬 Life Science
• 👥 Social Science & Simulation
• Tag legend
• Contributing
• License

Tag legend

Type tags (blue):

Domain tags (green):

See CONTRIBUTING.md for tag definitions.

Science General

🌐 Cross-domain agentic systems, AI scientists, and research copilots.

[2026-07] "Jacobian: Composable mathematics for agent-driven research experiments." code | project

[2026-06] "Agon: An Autonomous Large-Scale Omnidisciplinary Research System Built on Prompt Economy." Youran Sun et al. arXiv 2026. paper | code

[2026-06] "What's Missing in Autonomous Research? A Systematization of Systems, Benchmarks, and Verification." Xingyu Ren et al. Technical report 2026. paper

[2026-01] "Why LLMs Aren't Scientists Yet: Lessons from Four Autonomous Research Attempts." Dhruv Trehan and Paras Chopra. arXiv 2026. paper

[2025-11] "Kosmos: An AI Scientist for Autonomous Discovery." Ludovico Mitchener et al. (FutureHouse / Edison Scientific). arXiv 2025. paper | platform

[2025-10] "Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics." arXiv 2025. paper

[2025-08] "From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery." arXiv 2025. paper

[2025-04] "The AI Scientist-v2: Workshop-Level Automated Scientific Discovery via Agentic Tree Search." Yutaro Yamada et al. arXiv 2025. paper | code

[2025-03] "AgentRxiv: Towards Collaborative Autonomous Research." Samuel Schmidgall and Michael Moor. arXiv 2025. paper | project

[2025-02] "Towards an AI co-scientist." Juraj Gottweis et al. (Google). arXiv 2025. paper | blog

[2025-01] "Agent Laboratory: Using LLM Agents as Research Assistants." Samuel Schmidgall et al. EMNLP Findings 2025. paper | code

[2024-08] "MLR-Copilot: Autonomous Machine Learning Research based on Large Language Models Agents." Ruochen Li et al. arXiv 2024. paper | code

[2024-08] "The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery." Chris Lu et al. arXiv 2024. paper | code

[2024-06] "AutoSurvey: Large Language Models Can Automatically Write Surveys." Yidong Wang et al. NeurIPS 2024. paper | code

[2023-12] "PaperQA: Retrieval-augmented generative agent for scientific research." Jakub Lála et al. arXiv 2023. paper

[2023-06] "Scientific discovery in the age of artificial intelligence." Hanchen Wang et al. Nature 2023. paper

Self-Evolving Agents and Continual Learning

🔄 Scientific agents that retain experience, acquire skills, adapt model parameters, or improve their own research machinery. Selected RSI (recursive self-improvement) foundations are included for their relevance to building and evaluating scientific agents.

Explore this topic in the interactive atlas → — compare papers on the timeline and open their detailed reading guides.

See the reading guide for mechanisms, scientific applications, evidence limits, and domain-specific works. Literature checked through 2026-09-12; entry dates refer to first publication, not the latest revision.

[2026-08] "HypoForge: A Self-Improving Multi-Agent Framework for Automated Hypothesis Generation and Testing via Scientific Skill Learning." Ziqing Qian et al. arXiv 2026. paper

[2026-08] "Meta$^n$: Recursive Self-Improvement through Emergent Depth." Zae Myung Kim et al. arXiv 2026. paper | code

[2026-07] "SciToolAgent-Evo: An Ontology-Aware Self-Evolving Agent for Open-World Scientific Tool Acquisition." Yuqi Tang et al. arXiv 2026. paper

[2026-06] "Evidence-Informed LLM Beliefs for Continual Scientific Discovery." Dhruv Agarwal et al. arXiv 2026. paper

[2026-06] "MLEvolve: A Self-Evolving Framework for Automated Machine Learning Algorithm Discovery." Shangheng Du et al. arXiv 2026. paper | code

[2026-04] "EvoMaster: A Foundational Evolving Agent Framework for Agentic Science at Scale." Xinyu Zhu et al. arXiv 2026. paper | code

[2026-04] "CORAL: Towards Autonomous Multi-Agent Evolution for Open-Ended Discovery." Ao Qu et al. COLM 2026. paper | code

[2026-03] "Hyperagents." Jenny Zhang et al. arXiv 2026. paper | code

[2026-03] "EvoScientist: Towards Multi-Agent Evolving AI Scientists for End-to-End Scientific Discovery." Yougang Lyu et al. arXiv 2026. paper | code

[2026-02] "S1-NexusAgent: a Self-Evolving Agent Framework for Multidisciplinary Scientific Research." S1-NexusAgent Team. arXiv 2026. paper | code

[2026-01] "Learning to Discover at Test Time." Mert Yuksekgonul et al. arXiv 2026. paper | code

[2025-05] "AlphaEvolve: A coding agent for scientific and algorithmic discovery." Alexander Novikov et al. arXiv 2025. paper | blog

[2025-05] "Darwin Godel Machine: Open-Ended Evolution of Self-Improving Agents." Jenny Zhang et al. arXiv 2025. paper | code

Benchmarks & Evaluation

📊 Datasets, leaderboards, and evaluation frameworks.

[2026-08] "AI4AI-Bench: Benchmarking LLM Agents in Algorithmic Design for Recursive Self-Improvement." Yizhe Chi et al. arXiv 2026. paper

[2026-03] "ResearchClawBench" (code-only release). code | website

[2025-12] "Probing Scientific General Intelligence of LLMs with Scientist-Aligned Workflows (SGI-Bench)." Wanghan Xu et al. (Shanghai AI Lab). arXiv 2025. paper | code | website

[2025-05] "MLR-Bench: Evaluating AI Agents on Open-Ended Machine Learning Research." Hui Chen et al. NeurIPS 2025 Datasets and Benchmarks Track. paper

[2025-05] "AI-Researcher: Autonomous Scientific Innovation." HKUDS et al. arXiv 2025. paper

[2025-04] "PaperBench: Evaluating AI's Ability to Replicate AI Research." Giulio Starace et al. arXiv 2025. paper

[2024-10] "MLE-bench: Evaluating Machine Learning Agents on Machine Learning Engineering." Jun Shern Chan et al. ICLR 2025. paper

[2024-10] "ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery." Ziru Chen et al. ICLR 2025. paper

Physical Sciences

⚛️ Physics · Chemistry · Earth Sciences · Astronomy · Materials.

[2026-08] "AgentFEM: An AI-Native Open-Source Platform for Finite-Element Computing." Haoming Luo. Technical report 2026. paper | code | project

[2026-07] "Harnessing agent memory to build lifelong AI partners for materials scientists." Siyu Liu et al. arXiv 2026. paper

[2026-06] "Self-Evolving Scientific Agent Designs Physically Reasoned White-Box Fluid Control." Boai Sun et al. arXiv 2026. paper | code

[2026-05] "GRAFT-ATHENA: Self-Improving Agentic Teams for Autonomous Discovery and Evolutionary Numerical Algorithms." Juan Diego Toscano, Zhaojie Chai, and George Em Karniadakis. arXiv 2026. paper

[2026-02] "AutoNumerics: An Autonomous, PDE-Agnostic Multi-Agent Pipeline for Scientific Computing." Jianda Du, Youran Sun, and Haizhao Yang. arXiv 2026. paper | code

[2026-02] "Knowledge-driven autonomous materials research via collaborative multi-agent and robotic system (MARS)." Tongyu Shi et al. Matter 2026. paper

[2025-12] "CASCADE: Cumulative Agentic Skill Creation through Autonomous Development and Evolution." Xu Huang et al. arXiv 2025. paper

[2025-12] "An Agentic Framework for Autonomous Materials Computation." arXiv 2025. paper

[2025-12] "Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Functional Materials Discovery." arXiv 2025. paper

[2025-08] "SciToolAgent: A knowledge-graph-driven scientific agent for multitool integration." Nature Computational Science 2025. paper

[2025-06] "CheMatAgent: Enhancing LLMs for Chemistry and Materials Science through Tree-Search Based Tool Learning." arXiv 2025. paper | code

[2025-04] "MOFGen: System of Agentic AI for the Discovery of Metal-Organic Frameworks." Théo Jaffrelot Inizan et al. (UC Berkeley / Google DeepMind). arXiv 2025. paper

[2025-04] "PriM: Principle-Inspired Material Discovery through Multi-Agent Collaboration." arXiv 2025. paper

[2024-12] "SciAgents: Automating Scientific Discovery Through Bioinspired Multi-Agent Intelligent Graph Reasoning." Alireza Ghafarollahi and Markus J. Buehler. Advanced Materials 2025. paper | code

[2024-07] "A Review of Large Language Models and Autonomous Agents in Chemistry." Mayk Caldas Ramos et al. arXiv 2024. paper

[2024-06] "LLMatDesign: Autonomous Materials Discovery with Large Language Models." Shuyi Jia et al. arXiv 2024. paper

[2024-05] "ChatMOF: An Artificial Intelligence System for Predicting and Generating Metal-Organic Frameworks Using Large Language Models." Yeonghun Kang and Jihan Kim. Nature Communications 2024. paper

[2023-12] "Autonomous chemical research with large language models." Daniil A. Boiko et al. Nature 2023. paper

[2023-12] "Augmenting large language models with chemistry tools (ChemCrow)." Andres M. Bran et al. Nature Machine Intelligence 2024. paper

Life Science

🧬 Biology · Botany · Zoology · Microbiology · Neuroscience · Medicine.

[2026-09] "ADMET-EvO: a self-evolving scientific agent for sustained research across heterogeneous tasks." Yiling Zhou et al. arXiv 2026. paper

[2026-04] "An autonomous LLM-agent platform for computational binder design and conjugation-aware prioritization of antibody–drug conjugates." Ganggang Liu et al. bioRxiv 2026. paper | code

[2026-03] "Protein Design with Agent Rosetta: A Case Study for Specialized Scientific Agents." Jacopo Teneggi et al. arXiv 2026. paper

[2026-03] "Empowering AI data scientists using a multi-agent LLM framework with self-evolving capabilities for autonomous, tool-aware biomedical data analyses (BioMedAgent)." Dechao Bu et al. Nature Biomedical Engineering 2026. paper

[2026-02] "A Multi-Agent Framework for Medical AI: Leveraging Fine-Tuned GPT, LLaMA, and DeepSeek R1 for Evidence-Based and Bias-Aware Clinical Query Processing." Naeimeh Nourmohammadi et al. arXiv 2026. paper

[2026-01] "Agentic reinforcement learning empowers next-generation chemical language models for molecular design and synthesis." Hao Li et al. (Peking University). arXiv 2026. paper

[2026-01] "Virtual lab of artificial intelligence agents accelerating nanobody design against SARS-CoV-2 variants." Hakjin Kim et al. International Journal of Biological Sciences 2026. paper

[2025-10] "The Virtual Lab of AI agents designs new SARS-CoV-2 nanobodies." Kyle Swanson et al. Nature 2025. paper | code

[2025-07] "GenoMAS: A Multi-Agent Framework for Scientific Discovery via Code-Driven Gene Expression Analysis." Haoyang Liu et al. arXiv 2025. paper

[2025-07] "STELLA: Self-Evolving LLM Agent for Biomedical Research." Ruofan Jin et al. arXiv 2025. paper | code

[2025-05] "Robin: A multi-agent system for automating scientific discovery." Ali Essam Ghareeb et al. (FutureHouse). arXiv 2025. paper | blog

[2025-05] "Biomni: A General-Purpose Biomedical AI Agent." Kexin Huang et al. (Stanford). bioRxiv 2025. paper | platform

[2025-03] "TxAgent: An AI Agent for Therapeutic Reasoning Across a Universe of Tools." Shanghua Gao et al. (Harvard). arXiv 2025. paper | project | code

[2024-11] "DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration." Sizhe Liu et al. arXiv 2024. paper

[2024-11] "TourSynbio-Agent: Validation of an LLM-based Multi-Agent Framework for Protein Engineering in Dry Lab and Wet Lab." Y. Shen et al. arXiv 2024. paper

[2024-10] "An AI Agent for Fully Automated Multi-Omic Analyses." Juexiao Zhou et al. Advanced Science 2024. paper

[2024-10] "BioDiscoveryAgent: An AI Agent for Designing Genetic Perturbation Experiments." Yusuf Roohani et al. arXiv 2024. paper

[2024-08] "BioImage.IO Chatbot: a community-driven AI assistant for integrative computational bioimaging." Wanlu Lei et al. Nature Methods 2024. paper

[2024-08] "TourSynbio: A Multi-Modal Large Model and Agent Framework to Bridge Text and Protein Sequences for Protein Engineering." Y. Shen et al. arXiv 2024. paper

[2024-07] "MMedAgent: Learning to Use Medical Tools with Multi-modal Agent." Binxu Li et al. arXiv 2024. paper

[2024-07] "ClinicalAgent: Clinical Trial Multi-Agent System with Large Language Model-based Reasoning." Yue Ling et al. arXiv 2024. paper

[2024-07] "Empowering Biomedical Discovery with AI Agents." Shanghua Gao et al. arXiv 2024. paper

[2024-06] "Omega — harnessing the power of large language models for bioimage analysis." Loïc A. Royer. Nature Methods 2024. paper

[2024-05] "CellAgent: An LLM-driven Multi-Agent Framework for Automated Single-cell Data Analysis." Yihang Xiao et al. bioRxiv 2024. paper

[2024-05] "BioInformatics Agent (BIA): Unleashing the Power of Large Language Models to Reshape Bioinformatics Workflow." Qi Xin et al. bioRxiv 2024. paper

[2024-05] "Agent Hospital: A Simulacrum of Hospital with Evolvable Medical Agents." Junkai Li et al. arXiv 2024. paper

[2024-04] "CRISPR-GPT: An LLM Agent for Automated Design of Gene-Editing Experiments." Kaixuan Huang et al. arXiv 2024. paper

[2024-02] "ProtAgents: Protein discovery via large language model multi-agent collaborations combining physics and machine learning." Alireza Ghafarollahi and Markus J. Buehler. Digital Discovery 2024. paper

[2024-02] "A multimodal generative AI copilot for human pathology." Ming Y. Lu et al. Nature 2024. paper

[2023-12] "De novo drug design using reinforcement learning with multiple GPT agents." Xiuyuan Hu et al. NeurIPS 2023. paper

[2023-11] "MedAgents: Large Language Models as Collaborators for Zero-shot Medical Reasoning." Xiangru Tang et al. arXiv 2023. paper

[2023-08] "Zhongjing: Enhancing the Chinese Medical Capabilities of Large Language Model through Expert Feedback and Real-world Multi-turn Dialogue." S. Yang et al. arXiv 2023. paper

[2023-07] "Epidemic modeling with generative agents." Ross Williams et al. arXiv 2023. paper

[2023-05] "HuatuoGPT: Towards Taming Language Model to Be a Doctor." H. Zhang et al. arXiv 2023. paper

[2023-03] "Biological research and self-driving labs in deep space supported by artificial intelligence." Lauren M. Sanders et al. Nature Machine Intelligence 2023. paper

Social Science & Simulation

👥 Economics · sociology · political science · generative-agent simulation.

[2024-04] "ResearchAgent: Iterative Research Idea Generation over Scientific Literature with Large Language Models." Jinheon Baek et al. arXiv 2024. paper

[2023-11] "ALYMPICS: Language Agents Meet Game Theory." Shaoguang Mao et al. arXiv 2023. paper

[2023-10] "Lyfe Agents: Generative agents for low-cost real-time social interactions." Zhao Kaiya et al. arXiv 2023. paper

[2023-10] "SOTOPIA: Interactive Evaluation for Social Intelligence in Language Agents." Xuhui Zhou et al. arXiv 2023. paper

[2023-10] "Large Language Model-Empowered Agents for Simulating Macroeconomic Activities." Nian Li et al. arXiv 2023. paper

[2023-10] "Exploring Collaboration Mechanisms for LLM Agents: A Social Psychology View." Jintian Zhang et al. arXiv 2023. paper

[2023-07] "S³: Social-network Simulation System with Large Language Model-Empowered Agents." Chen Gao et al. arXiv 2023. paper

[2023-07] "The SocialAI school: Insights from developmental psychology towards artificial socio-cultural agents." Grgur Kovač et al. arXiv 2023. paper

[2023-07] "Understanding the benefits and challenges of using large language model-based conversational agents for mental well-being support." Zilin Ma et al. arXiv 2023. paper

[2023-04] "Generative agents: Interactive simulacra of human behavior." Joon Sung Park et al. arXiv 2023. paper

[2023-01] "Large language models as simulated economic agents: What can we learn from homo silicus?" John J. Horton. National Bureau of Economic Research 2023. paper

Contributing

Contributions are very welcome! Please read CONTRIBUTING.md before opening a PR. For paper suggestions you can also open an issue using the Paper Submission template.

License

This list is released under CC0 1.0 Universal — to the extent possible under law, the maintainers have waived all copyright and related rights to this work. Underlying papers, code, and platforms remain under their respective licenses.

Maintainer

Curated by @zoedsy. Contact: zoedusy123@gmail.com.