mlsanityData to 7 Oct 2026

LLMatDesign: Autonomous Materials Discovery with Large Language Models

arXiv 2406.13163 ↗First posted 19 Jun 2024cond-mat.mtrl-sci cs.AI cs.CLcited by 41

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Cited by 21 in LLM agents and tool use, but placed by its own abstract, which didn’t fit.

Abstract (arXiv)

Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods to rapidly screen or generate promising materials, but these methods still depend heavily on very large quantities of training data and often lack the flexibility and chemical understanding often desired in materials discovery. We introduce LLMatDesign, a novel language-based framework for interpretable materials design powered by large language models (LLMs). LLMatDesign utilizes LLM agents to translate human instructions, apply modifications to materials, and evaluate outcomes using provided tools. By incorporating self-reflection on its previous decisions, LLMatDesign adapts rapidly to new tasks and conditions in a zero-shot manner. A systematic evaluation of LLMatDesign on several materials design tasks, in silico, validates LLMatDesign's effectiveness in developing new materials with user-defined target properties in the small data regime. Our framework demonstrates the remarkable potential of autonomous LLM-guided materials discovery in the computational setting and towards self-driving laboratories in the future.

Key facts. Cited by 41 papers in the map (data through 7 Oct 2026). Builds on 20 of its 46 references that are in the map. First posted on arXiv 19 Jun 2024.

Builds on

20 of 46 references.

References · 20

  1. 2017Attention Is All You Needcited by 59,932
  2. 2023GPT-4 Technical Reportcited by 18,132
  3. 2022Chain-of-Thought Prompting Elicits Reasoning in Large Language Modelscited by 12,302
  4. 2022Do As I Can, Not As I Say: Grounding Language in Robotic Affordancescited by 2,302
  5. 2023Large Language Modelscited by 774
  6. 2023VoxPoser: Composable 3D Value Maps for Robotic Manipulation with Language Modelscited by 733
  7. 2023ChemCrow: Augmenting large-language models with chemistry toolscited by 609
  8. 2022Towards Reasoning in Large Language Models: A Surveycited by 593
  9. 2021Crystal Diffusion Variational Autoencoder for Periodic Material Generationcited by 268
  10. 2022Pre-Trained Language Models for Interactive Decision-Makingcited by 220
  11. 2022TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentialscited by 179
  12. 2023The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4cited by 112
8 more
  1. 2023MatterGen: a generative model for inorganic materials designcited by 98
  2. 2024Fine-Tuned Language Models Generate Stable Inorganic Materials as Textcited by 92
  3. 2023Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB filescited by 59
  4. 2020An invertible crystallographic representation for general inverse design of inorganic crystals with targeted propertiescited by 53
  5. 2019Data-Driven Approach to Encoding and Decoding 3-D Crystal Structurescited by 34
  6. 2024Benchmarking Large Language Models for Molecule Prediction Taskscited by 17
  7. 2024OpenChemIE: An Information Extraction Toolkit For Chemistry Literaturecited by 16
  8. 2022Atomic structure generation from reconstructing structural fingerprintscited by 4

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Cited by year (2026 to 7 Oct)

Citing papers per year: 2024: 6; 2025: 17; 2026: 18.

41 papers.

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  1. 2025AlphaEvolve: A coding agent for scientific and algorithmic discoverycited by 763
  2. 2025From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discoverycited by 74
  3. 2025AgentRxiv: Towards Collaborative Autonomous Researchcited by 64
  4. 2026A Survey of Agentic Reasoning for Large Language Models: Towards Recursively Self-Improving and Collective Agentscited by 47
  5. 2025SciToolAgent: A Knowledge Graph-Driven Scientific Agent for Multi-Tool Integrationcited by 40
  6. 2025A Survey of Scientific Large Language Models: From Data Foundations to Agent Frontierscited by 34
  7. 2024Autonomous Industrial Control using an Agentic Framework with Large Language Modelscited by 19
  8. 2025LLEMA: Evolutionary Search with LLMs for Multi-Objective Materials Discoverycited by 11
  9. 2024AI-driven inverse design of materials: Past, present and futurecited by 10
  10. 2024VISION: A Modular AI Assistant for Natural Human-Instrument Interaction at Scientific User Facilitiescited by 10
  11. 2025Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientistscited by 10
  12. 202534 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discoverycited by 9
29 more
  1. 2024Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistrycited by 8
  2. 2025A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Toolscited by 7
  3. 2026El Agente Quntur: A research collaborator agent for quantum chemistrycited by 7
  4. 2025Learning Flexible Forward Trajectories for Masked Molecular Diffusioncited by 6
  5. 2025GenoMAS: A Multi-Agent Framework for Scientific Discovery via Code-Driven Gene Expression Analysiscited by 6
  6. 2026Autonomous Research Agents: A Survey of AI Scientists and the Verification Gapcited by 6
  7. 2024Accelerating Manufacturing Scale-Up from Material Discovery Using Agentic Web Navigation and Retrieval-Augmented AI for Process Engineering Schematics Designcited by 5
  8. 2025Multimodal machine learning with large language embedding model for polymer property predictioncited by 5
  9. 2026MADE: Benchmark Environments for Closed-Loop Materials Discoverycited by 5
  10. 2026TritonDFT: Automating DFT with a Multi-Agent Frameworkcited by 5
  11. 2026Toward Auditable AI Scientists: A Hypothesis Evolution Protocol for LLM Agentscited by 3
  12. 2025Empowering Real-World: A Survey on the Technology, Practice, and Evaluation of LLM-driven Industry Agentscited by 2
  13. 2024A Generation Framework with Strict Constraints for Crystal Materials Designcited by 1
  14. 2025Aligning Reasoning LLMs for Materials Discovery with Physics-aware Rejection Samplingcited by 1
  15. 2026AFD-INSTRUCTION: A Comprehensive Antibody Instruction Dataset with Functional Annotations for LLM-Based Understanding and Designcited by 1
  16. 2026LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithmscited by 1
  17. 2026Hypothesis-Driven Autonomous Materials Synthesis with Multimodal LLM Agentscited by 1
  18. 2025Design Topological Materials by Reinforcement Fine-Tuned Generative Modelcited by 0
  19. 2025AIMatDesign: Knowledge-Augmented Reinforcement Learning for Inverse Materials Design under Data Scarcitycited by 0
  20. 2025Role of Large Language Models and Retrieval-Augmented Generation for Accelerating Crystalline Material Discovery: A Systematic Reviewcited by 0
  21. 2026Reasoning-Driven Design of Single Atom Catalysts via a Multi-Agent Large Language Model Frameworkcited by 0
  22. 2026Generative Discovery of Magnetic Insulators under Competing Physical Constraintscited by 0
  23. 2026PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generationcited by 0
  24. 2026LLM-driven design of physics-constrained constitutive models: two agents are better than onecited by 0
  25. 2026My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agentscited by 0
  26. 2026Crystal-structure design by agentic AI in a language of motifscited by 0
  27. 2026TRACE: Transition-Aware Residual Control for Multi-Objective Materials Discoverycited by 0
  28. 2026Online Surrogate Repair: Decoupling High-Fidelity Feedback from Search Length in Closed-Loop Discoverycited by 0
  29. 2026Physics as the label for measuring and correcting materials reasoning in multimodal modelscited by 0

Similar, not cited

Close in wording, no citation either way

  1. 2025Hypothesis Generation for Materials Discovery and Design Using Goal-Driven and Constraint-Guided LLM Agents
  2. 2025Large language models in materials science and the need for open-source approaches
  3. 2026An LLM agent for end-to-end computational materials discovery
  4. 2026Towards Agentic Intelligence for Materials Science
  5. 2025PriM: Principle-Inspired Material Discovery through Multi-Agent Collaboration
  6. 2025Autonomous Inorganic Materials Discovery via Multi-Agent Physics-Aware Scientific Reasoning
  7. 2026Evaluating LLM-based AI agents integrated with materials synthesis tools: the case of atomic layer deposition
  8. 2024Are LLMs Ready for Real-World Materials Discovery?