# Agentic AI for Scientific Discovery: A Survey of Progress, Challenges, and Future Directions

arXiv: https://arxiv.org/abs/2503.08979 · HTML: https://mlsanity.com/paper/2503.08979/

## Key facts

- Cited by 77 papers in the map (data through 14 Oct 2026).
- Placed in Web, search, and research agents, one of 16 directions in LLM agents and tool use.
- Builds on 54 of its 78 references that are in the map.
- First posted on arXiv 12 Mar 2025.

## Placed in

- LLM agents and tool use / [Web, search, and research agents](https://mlsanity.com/agents/web-search-and-research-agents/)

## Builds on (most cited first, 30 of 54)

- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [Llama 2: Open Foundation and Fine-Tuned Chat Models](https://mlsanity.com/paper/2307.09288/) (2023)
- [WebArena: A Realistic Web Environment for Building Autonomous Agents](https://mlsanity.com/paper/2307.13854/) (2023)
- [MetaGPT: Meta Programming for A Multi-Agent Collaborative Framework](https://mlsanity.com/paper/2308.00352/) (2023)
- [WebGPT: Browser-assisted question-answering with human feedback](https://mlsanity.com/paper/2112.09332/) (2021)
- [CAMEL: Communicative Agents for "Mind" Exploration of Large Language Model Society](https://mlsanity.com/paper/2303.17760/) (2023)
- [MemGPT: Towards LLMs as Operating Systems](https://mlsanity.com/paper/2310.08560/) (2023)
- [Mind2Web: Towards a Generalist Agent for the Web](https://mlsanity.com/paper/2306.06070/) (2023)
- [The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery](https://mlsanity.com/paper/2408.06292/) (2024)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [OpenHands: An Open Platform for AI Software Developers as Generalist Agents](https://mlsanity.com/paper/2407.16741/) (2024)
- [ChatDev: Communicative Agents for Software Development](https://mlsanity.com/paper/2307.07924/) (2023)
- [Galactica: A Large Language Model for Science](https://mlsanity.com/paper/2211.09085/) (2022)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [MLE-bench: Evaluating Machine Learning Agents on Machine Learning Engineering](https://mlsanity.com/paper/2410.07095/) (2024)
- [Agent Laboratory: Using LLM Agents as Research Assistants](https://mlsanity.com/paper/2501.04227/) (2025)
- [MLAgentBench: Evaluating Language Agents on Machine Learning Experimentation](https://mlsanity.com/paper/2310.03302/) (2023)
- [MedAgents: Large Language Models as Collaborators for Zero-shot Medical Reasoning](https://mlsanity.com/paper/2311.10537/) (2023)
- [Auto-GPT for Online Decision Making: Benchmarks and Additional Opinions](https://mlsanity.com/paper/2306.02224/) (2023)
- [AI Agents That Matter](https://mlsanity.com/paper/2407.01502/) (2024)
- [HuatuoGPT, towards Taming Language Model to Be a Doctor](https://mlsanity.com/paper/2305.15075/) (2023)
- [ResearchAgent: Iterative Research Idea Generation over Scientific Literature with Large Language Models](https://mlsanity.com/paper/2404.07738/) (2024)
- [MDAgents: An Adaptive Collaboration of LLMs for Medical Decision-Making](https://mlsanity.com/paper/2404.15155/) (2024)
- [Multimodal Web Navigation with Instruction-Finetuned Foundation Models](https://mlsanity.com/paper/2305.11854/) (2023)
- [LAB-Bench: Measuring Capabilities of Language Models for Biology Research](https://mlsanity.com/paper/2407.10362/) (2024)
- [Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models](https://mlsanity.com/paper/2306.08018/) (2023)
- [Empowering Biomedical Discovery with AI Agents](https://mlsanity.com/paper/2404.02831/) (2024)
- [Large Language Models for Automated Open-domain Scientific Hypotheses Discovery](https://mlsanity.com/paper/2309.02726/) (2023)
- [SciAgents: Automating scientific discovery through multi-agent intelligent graph reasoning](https://mlsanity.com/paper/2409.05556/) (2024)
- [Conversational Health Agents: A Personalized LLM-Powered Agent Framework](https://mlsanity.com/paper/2310.02374/) (2023)

## Built on by (most cited first, 30 of 77)

- [AlphaEvolve: A coding agent for scientific and algorithmic discovery](https://mlsanity.com/paper/2506.13131/) (2025)
- [AI Agents vs. Agentic AI: A Conceptual Taxonomy, Applications and Challenges](https://mlsanity.com/paper/2505.10468/) (2025)
- [From LLM Reasoning to Autonomous AI Agents: A Comprehensive Review](https://mlsanity.com/paper/2504.19678/) (2025)
- [From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery](https://mlsanity.com/paper/2508.14111/) (2025)
- [ExGRPO: Learning to Reason from Experience](https://mlsanity.com/paper/2510.02245/) (2025)
- [EvoScientist: Towards Multi-Agent Evolving AI Scientists for End-to-End Scientific Discovery](https://mlsanity.com/paper/2603.08127/) (2026)
- [Agentic AI: A Comprehensive Survey of Architectures, Applications, and Future Directions](https://mlsanity.com/paper/2510.25445/) (2025)
- [SciReplicate-Bench: Benchmarking LLMs in Agent-driven Algorithmic Reproduction from Research Papers](https://mlsanity.com/paper/2504.00255/) (2025)
- [Generative to Agentic AI: Survey, Conceptualization, and Challenges](https://mlsanity.com/paper/2504.18875/) (2025)
- [ResearcherBench: Evaluating Deep AI Research Systems on the Frontiers of Scientific Inquiry](https://mlsanity.com/paper/2507.16280/) (2025)
- [The 2025 AI Agent Index: Documenting Technical and Safety Features of Deployed Agentic AI Systems](https://mlsanity.com/paper/2602.17753/) (2026)
- [PiFlow: Principle-Aware Scientific Discovery with Multi-Agent Collaboration](https://mlsanity.com/paper/2505.15047/) (2025)
- [Agentic AI Security: Threats, Defenses, Evaluation, and Open Challenges](https://mlsanity.com/paper/2510.23883/) (2025)
- [LLM-based Agentic Reasoning Frameworks: A Survey from Methods to Scenarios](https://mlsanity.com/paper/2508.17692/) (2025)
- [How Far Are AI Scientists from Changing the World?](https://mlsanity.com/paper/2507.23276/) (2025)
- [AutoLabs: Cognitive Multi-Agent Systems with Self-Correction for Autonomous Chemical Experimentation](https://mlsanity.com/paper/2509.25651/) (2025)
- [CoDA: Agentic Systems for Collaborative Data Visualization](https://mlsanity.com/paper/2510.03194/) (2025)
- [AgentSM: Semantic Memory for Agentic Text-to-SQL](https://mlsanity.com/paper/2601.15709/) (2026)
- [Can Language Models Discover Scaling Laws?](https://mlsanity.com/paper/2507.21184/) (2025)
- [Automating MD simulations for Proteins using Large language Models: NAMD-Agent](https://mlsanity.com/paper/2507.07887/) (2025)
- [Benchmarking AI Agents for Addressing Scientific Challenges Across Scales](https://mlsanity.com/paper/2606.12736/) (2026)
- [Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics](https://mlsanity.com/paper/2510.09901/) (2025)
- [Trustless Autonomy: Understanding Motivations, Benefits, and Governance Dilemmas in Self-Sovereign Decentralized AI Agents](https://mlsanity.com/paper/2505.09757/) (2025)
- [AutoResearch AI: Towards AI-Powered Research Automation for Scientific Discovery](https://mlsanity.com/paper/2605.23204/) (2026)
- [Autonomous Research Agents: A Survey of AI Scientists and the Verification Gap](https://mlsanity.com/paper/2608.05179/) (2026)
- [The Need for Verification in AI-Driven Scientific Discovery](https://mlsanity.com/paper/2509.01398/) (2025)
- [Federation of Agents: A Semantics-Aware Communication Fabric for Large-Scale Agentic AI](https://mlsanity.com/paper/2509.20175/) (2025)
- [Principle-Evolvable Scientific Discovery via Uncertainty Minimization](https://mlsanity.com/paper/2602.06448/) (2026)
- [URSA: The Universal Research and Scientific Agent](https://mlsanity.com/paper/2506.22653/) (2025)
- [From Reasoning to Learning: A Survey on Hypothesis Discovery and Rule Learning with Large Language Models](https://mlsanity.com/paper/2505.21935/) (2025)

## Abstract (arXiv)

The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature review, generate hypotheses, conduct experiments, and analyze results. This survey provides a comprehensive overview of Agentic AI for scientific discovery, categorizing existing systems and tools, and highlighting recent progress across fields such as chemistry, biology, and materials science. We discuss key evaluation metrics, implementation frameworks, and commonly used datasets to offer a detailed understanding of the current state of the field. Finally, we address critical challenges, such as literature review automation, system reliability, and ethical concerns, while outlining future research directions that emphasize human-AI collaboration and enhanced system calibration.