# SciAgents: Automating scientific discovery through multi-agent intelligent graph reasoning

arXiv: https://arxiv.org/abs/2409.05556 · HTML: https://mlsanity.com/paper/2409.05556/

## Key facts

- Cited by 94 papers in the map (data through 14 Oct 2026).
- Placed in Knowledge- and tool-augmented reasoning, one of 17 directions in LLM reasoning.
- Builds on 15 of its 46 references that are in the map.
- First posted on arXiv 9 Sep 2024.

## Placed in

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

## Builds on (most cited first, 15 of 15)

- [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)
- [Mistral 7B](https://mlsanity.com/paper/2310.06825/) (2023)
- [A Survey of Large Language Models](https://mlsanity.com/paper/2303.18223/) (2023)
- [Emergent Abilities of Large Language Models](https://mlsanity.com/paper/2206.07682/) (2022)
- [AutoGen: Enabling Next-Gen LLM Applications via Multi-Agent Conversation](https://mlsanity.com/paper/2308.08155/) (2023)
- [The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery](https://mlsanity.com/paper/2408.06292/) (2024)
- [Large Language Models Are Human-Level Prompt Engineers](https://mlsanity.com/paper/2211.01910/) (2022)
- [A Prompt Pattern Catalog to Enhance Prompt Engineering with ChatGPT](https://mlsanity.com/paper/2302.11382/) (2023)
- [Textbooks Are All You Need](https://mlsanity.com/paper/2306.11644/) (2023)
- [Think-on-Graph: Deep and Responsible Reasoning of Large Language Model on Knowledge Graph](https://mlsanity.com/paper/2307.07697/) (2023)
- [Fine-tuning large language models for domain adaptation: Exploration of training strategies, scaling, model merging and synergistic capabilities](https://mlsanity.com/paper/2409.03444/) (2024)
- [MathChat: Converse to Tackle Challenging Math Problems with LLM Agents](https://mlsanity.com/paper/2306.01337/) (2023)
- [AtomAgents: Alloy design and discovery through physics-aware multi-modal multi-agent artificial intelligence](https://mlsanity.com/paper/2407.10022/) (2024)
- [From Text to Insight: Large Language Models for Materials Science Data Extraction](https://mlsanity.com/paper/2407.16867/) (2024)

## Built on by (most cited first, 30 of 94)

- [Agent Laboratory: Using LLM Agents as Research Assistants](https://mlsanity.com/paper/2501.04227/) (2025)
- [Which Agent Causes Task Failures and When? On Automated Failure Attribution of LLM Multi-Agent Systems](https://mlsanity.com/paper/2505.00212/) (2025)
- [DeepReview: Improving LLM-based Paper Review with Human-like Deep Thinking Process](https://mlsanity.com/paper/2503.08569/) (2025)
- [Towards Scientific Intelligence: A Survey of LLM-based Scientific Agents](https://mlsanity.com/paper/2503.24047/) (2025)
- [Chain of Ideas: Revolutionizing Research Via Novel Idea Development with LLM Agents](https://mlsanity.com/paper/2410.13185/) (2024)
- [From Automation to Autonomy: A Survey on Large Language Models in Scientific Discovery](https://mlsanity.com/paper/2505.13259/) (2025)
- [Agentic AI for Scientific Discovery: A Survey of Progress, Challenges, and Future Directions](https://mlsanity.com/paper/2503.08979/) (2025)
- [From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery](https://mlsanity.com/paper/2508.14111/) (2025)
- [AgentRxiv: Towards Collaborative Autonomous Research](https://mlsanity.com/paper/2503.18102/) (2025)
- [TRiSM for Agentic AI: A Review of Trust, Risk, and Security Management in LLM-based Agentic Multi-Agent Systems](https://mlsanity.com/paper/2506.04133/) (2025)
- [ScienceBoard: Evaluating Multimodal Autonomous Agents in Realistic Scientific Workflows](https://mlsanity.com/paper/2505.19897/) (2025)
- [Project Sid: Many-agent simulations toward AI civilization](https://mlsanity.com/paper/2411.00114/) (2024)
- [SurveyForge: On the Outline Heuristics, Memory-Driven Generation, and Multi-dimensional Evaluation for Automated Survey Writing](https://mlsanity.com/paper/2503.04629/) (2025)
- [SciReplicate-Bench: Benchmarking LLMs in Agent-driven Algorithmic Reproduction from Research Papers](https://mlsanity.com/paper/2504.00255/) (2025)
- [Towards Scientific Discovery with Generative AI: Progress, Opportunities, and Challenges](https://mlsanity.com/paper/2412.11427/) (2024)
- [Curie: Toward Rigorous and Automated Scientific Experimentation with AI Agents](https://mlsanity.com/paper/2502.16069/) (2025)
- [Who is Introducing the Failure? Automatically Attributing Failures of Multi-Agent Systems via Spectrum Analysis](https://mlsanity.com/paper/2509.13782/) (2025)
- [Hypothesis Generation for Materials Discovery and Design Using Goal-Driven and Constraint-Guided LLM Agents](https://mlsanity.com/paper/2501.13299/) (2025)
- [PiFlow: Principle-Aware Scientific Discovery with Multi-Agent Collaboration](https://mlsanity.com/paper/2505.15047/) (2025)
- [LLM-based Multi-Agent Systems: Techniques and Business Perspectives](https://mlsanity.com/paper/2411.14033/) (2024)
- [AI Scientists Fail Without Strong Implementation Capability](https://mlsanity.com/paper/2506.01372/) (2025)
- [Literature Meets Data: A Synergistic Approach to Hypothesis Generation](https://mlsanity.com/paper/2410.17309/) (2024)
- [Self-Improvements in Modern Agentic Systems: A Survey](https://mlsanity.com/paper/2607.13104/) (2026)
- [PRefLexOR: Preference-based Recursive Language Modeling for Exploratory Optimization of Reasoning and Agentic Thinking](https://mlsanity.com/paper/2410.12375/) (2024)
- [AutoLabs: Cognitive Multi-Agent Systems with Self-Correction for Autonomous Chemical Experimentation](https://mlsanity.com/paper/2509.25651/) (2025)
- [AgentBreeder: Mitigating the AI Safety Risks of Multi-Agent Scaffolds via Self-Improvement](https://mlsanity.com/paper/2502.00757/) (2025)
- [Abduct, Act, Predict: Scaffolding Causal Inference for Automated Failure Attribution in Multi-Agent Systems](https://mlsanity.com/paper/2509.10401/) (2025)
- [EcoAct: Economic Agent Determines When to Register What Action](https://mlsanity.com/paper/2411.01643/) (2024)
- [In-situ graph reasoning and knowledge expansion using Graph-PReFLexOR](https://mlsanity.com/paper/2501.08120/) (2025)
- [SOP-Agent: Empower General Purpose AI Agent with Domain-Specific SOPs](https://mlsanity.com/paper/2501.09316/) (2025)

## Abstract (arXiv)

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.