# LLaMP: Large Language Model Made Powerful for High-fidelity Materials Knowledge Retrieval and Distillation

arXiv: https://arxiv.org/abs/2401.17244 · HTML: https://mlsanity.com/paper/2401.17244/

## Key facts

- Cited by 32 papers in the map (data through 14 Oct 2026).
- Builds on 33 of its 88 references that are in the map.
- First posted on arXiv 30 Jan 2024.

## Builds on (most cited first, 30 of 33)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Learning Transferable Visual Models From Natural Language Supervision](https://mlsanity.com/paper/2103.00020/) (2021)
- [Chain-of-Thought Prompting Elicits Reasoning in Large Language Models](https://mlsanity.com/paper/2201.11903/) (2022)
- [Training Verifiers to Solve Math Word Problems](https://mlsanity.com/paper/2110.14168/) (2021)
- [Retrieval-Augmented Generation for Knowledge-Intensive NLP Tasks](https://mlsanity.com/paper/2005.11401/) (2020)
- [ReAct: Synergizing Reasoning and Acting in Language Models](https://mlsanity.com/paper/2210.03629/) (2022)
- [Judging LLM-as-a-Judge with MT-Bench and Chatbot Arena](https://mlsanity.com/paper/2306.05685/) (2023)
- [Measuring Massive Multitask Language Understanding](https://mlsanity.com/paper/2009.03300/) (2020)
- [Reflexion: Language Agents with Verbal Reinforcement Learning](https://mlsanity.com/paper/2303.11366/) (2023)
- [Lost in the Middle: How Language Models Use Long Contexts](https://mlsanity.com/paper/2307.03172/) (2023)
- [RT-2: Vision-Language-Action Models Transfer Web Knowledge to Robotic Control](https://mlsanity.com/paper/2307.15818/) (2023)
- [A Survey on Large Language Model based Autonomous Agents](https://mlsanity.com/paper/2308.11432/) (2023)
- [ToolLLM: Facilitating Large Language Models to Master 16000+ Real-world APIs](https://mlsanity.com/paper/2307.16789/) (2023)
- [When Not to Trust Language Models: Investigating Effectiveness of Parametric and Non-Parametric Memories](https://mlsanity.com/paper/2212.10511/) (2022)
- [A Multitask, Multilingual, Multimodal Evaluation of ChatGPT on Reasoning, Hallucination, and Interactivity](https://mlsanity.com/paper/2302.04023/) (2023)
- [Large Language Models](https://mlsanity.com/paper/2307.05782/) (2023)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [Large Language Models Struggle to Learn Long-Tail Knowledge](https://mlsanity.com/paper/2211.08411/) (2022)
- [Hallucination is Inevitable: An Innate Limitation of Large Language Models](https://mlsanity.com/paper/2401.11817/) (2024)
- [Honeybee: Locality-enhanced Projector for Multimodal LLM](https://mlsanity.com/paper/2312.06742/) (2023)
- [Augmenting Language Models with Long-Term Memory](https://mlsanity.com/paper/2306.07174/) (2023)
- [MatterGen: a generative model for inorganic materials design](https://mlsanity.com/paper/2312.03687/) (2023)
- [Extracting Accurate Materials Data from Research Papers with Conversational Language Models and Prompt Engineering](https://mlsanity.com/paper/2303.05352/) (2023)
- [MatSciBERT: A Materials Domain Language Model for Text Mining and Information Extraction](https://mlsanity.com/paper/2109.15290/) (2021)
- [WikiChat: Stopping the Hallucination of Large Language Model Chatbots by Few-Shot Grounding on Wikipedia](https://mlsanity.com/paper/2305.14292/) (2023)
- [Structured information extraction from complex scientific text with fine-tuned large language models](https://mlsanity.com/paper/2212.05238/) (2022)
- [ChatGPT Chemistry Assistant for Text Mining and Prediction of MOF Synthesis](https://mlsanity.com/paper/2306.11296/) (2023)
- [DARWIN Series: Domain Specific Large Language Models for Natural Science](https://mlsanity.com/paper/2308.13565/) (2023)
- [MatSci-NLP: Evaluating Scientific Language Models on Materials Science Language Tasks Using Text-to-Schema Modeling](https://mlsanity.com/paper/2305.08264/) (2023)
- [Large Language Models as Master Key: Unlocking the Secrets of Materials Science with GPT](https://mlsanity.com/paper/2304.02213/) (2023)

## Built on by (most cited first, 30 of 32)

- [A Review of Large Language Models and Autonomous Agents in Chemistry](https://mlsanity.com/paper/2407.01603/) (2024)
- [Towards Scientific Intelligence: A Survey of LLM-based Scientific Agents](https://mlsanity.com/paper/2503.24047/) (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)
- [A Survey of LLM-Driven AI Agent Communication: Protocols, Security Risks, and Defense Countermeasures](https://mlsanity.com/paper/2506.19676/) (2025)
- [A Survey of Agentic Reasoning for Large Language Models: Towards Recursively Self-Improving and Collective Agents](https://mlsanity.com/paper/2601.12538/) (2026)
- [MDCrow: Automating Molecular Dynamics Workflows with Large Language Models](https://mlsanity.com/paper/2502.09565/) (2025)
- [LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property Prediction](https://mlsanity.com/paper/2411.00177/) (2024)
- [VISION: A Modular AI Assistant for Natural Human-Instrument Interaction at Scientific User Facilities](https://mlsanity.com/paper/2412.18161/) (2024)
- [Autonomous Research Agents: A Survey of AI Scientists and the Verification Gap](https://mlsanity.com/paper/2608.05179/) (2026)
- [El Agente Quntur: A research collaborator agent for quantum chemistry](https://mlsanity.com/paper/2602.04850/) (2026)
- [AutoChemSchematic AI: Agentic Physics-Aware Automation for Chemical Manufacturing Scale-Up](https://mlsanity.com/paper/2505.24584/) (2025)
- [Harnessing AtomisticSkills for Agentic Atomistic Research](https://mlsanity.com/paper/2605.24002/) (2026)
- [TritonDFT: Automating DFT with a Multi-Agent Framework](https://mlsanity.com/paper/2603.03372/) (2026)
- [Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design](https://mlsanity.com/paper/2408.11793/) (2024)
- [Towards Agentic Intelligence for Materials Science](https://mlsanity.com/paper/2602.00169/) (2026)
- [Towards Fully-Automated Materials Discovery via Large-Scale Synthesis Dataset and Expert-Level LLM-as-a-Judge](https://mlsanity.com/paper/2502.16457/) (2025)
- [AGAPI-Agents: An Open-Access Agentic AI Platform for Accelerated Materials Design on AtomGPT.org](https://mlsanity.com/paper/2512.11935/) (2025)
- [Probing Materials Knowledge in LLMs: From Latent Embeddings to Reliable Predictions](https://mlsanity.com/paper/2603.01834/) (2026)
- [GRAIL: A Deep-Granularity Hybrid Resonance Framework for Real-Time Agent Discovery via SLM-Enhanced Indexing](https://mlsanity.com/paper/2605.02489/) (2026)
- [Large Language Models Are Self-Taught Reasoners: Enhancing LLM Applications via Tailored Problem-Solving Demonstrations](https://mlsanity.com/paper/2408.12315/) (2024)
- [Active Inference AI Systems for Scientific Discovery](https://mlsanity.com/paper/2506.21329/) (2025)
- [Perovskite-R1: a domain-specialized large language model for intelligent discovery of precursor additives and experimental design](https://mlsanity.com/paper/2507.16307/) (2025)
- [Spotlighter: Revisiting Prompt Tuning from a Representative Mining View](https://mlsanity.com/paper/2509.00905/) (2025)
- [ComProScanner: A multi-agent based framework for composition-property structured data extraction from scientific literature](https://mlsanity.com/paper/2510.20362/) (2025)
- [From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry](https://mlsanity.com/paper/2605.03205/) (2026)
- [HPC-AI Coupling Methodology for Scientific Applications](https://mlsanity.com/paper/2507.01025/) (2025)
- [OPENXRD: A Comprehensive Benchmark Framework for LLM/MLLM XRD Question Answering](https://mlsanity.com/paper/2507.09155/) (2025)
- [Role of Large Language Models and Retrieval-Augmented Generation for Accelerating Crystalline Material Discovery: A Systematic Review](https://mlsanity.com/paper/2508.06691/) (2025)
- [Language-Native Materials Processing Design by Lightly Structured Text Database and Reasoning Large Language Model](https://mlsanity.com/paper/2509.06093/) (2025)

## Abstract (arXiv)

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences, where reliability and reproducibility are crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably biased task to fine-tune them on domain-specific literature and data. Here we introduce LLaMP, a multimodal retrieval-augmented generation (RAG) framework of hierarchical reasoning-and-acting (ReAct) agents that can dynamically and recursively interact with computational and experimental data on Materials Project (MP) and run atomistic simulations via high-throughput workflow interface. Without fine-tuning, LLaMP demonstrates strong tool usage ability to comprehend and integrate various modalities of materials science concepts, fetch relevant data stores on the fly, process higher-order data (such as crystal structure and elastic tensor), and streamline complex tasks in computational materials and chemistry. We propose a simple metric combining uncertainty and confidence estimates to evaluate the self-consistency of responses by LLaMP and vanilla LLMs. Our benchmark shows that LLaMP effectively mitigates the intrinsic bias in LLMs, counteracting the errors on bulk moduli, electronic bandgaps, and formation energies that seem to derive from mixed data sources. We also demonstrate LLaMP's capability to edit crystal structures and run annealing molecular dynamics simulations using pre-trained machine-learning force fields. The framework offers an intuitive and nearly hallucination-free approach to exploring and scaling materials informatics, and establishes a pathway for knowledge distillation and fine-tuning other language models. Code and live demo are available at https://github.com/chiang-yuan/llamp