mlsanityData to 7 Oct 2026

LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset

arXiv 2402.09391 ↗First posted 14 Feb 2024cs.AI cs.CE cs.CLcited by 124

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Cited by 24 in LLM reasoning, but placed by its own abstract, which didn’t fit.

Abstract (arXiv)

Chemistry plays a crucial role in many domains, such as drug discovery and material science. While large language models (LLMs) such as GPT-4 exhibit remarkable capabilities on natural language processing tasks, existing research indicates that their performance on chemistry tasks is discouragingly low. In this paper, however, we demonstrate that our developed LLMs can achieve very strong results on a comprehensive set of chemistry tasks, outperforming the most advanced GPT-4 and Claude 3 Opus by a substantial margin. To accomplish this, we propose SMolInstruct, a large-scale, comprehensive, and high-quality dataset for instruction tuning. It contains 14 selected chemistry tasks and over three million samples, laying a solid foundation for training and evaluating LLMs for chemistry. Using SMolInstruct, we fine-tune a set of open-source LLMs, among which, we find that Mistral serves as the best base model for chemistry tasks. Our analysis further demonstrates the critical role of the proposed dataset in driving the performance improvements.

Key facts. Cited by 124 papers in the map (data through 7 Oct 2026). Builds on 31 of its 82 references that are in the map. First posted on arXiv 14 Feb 2024.

Builds on

31 of 82 references.

References · 31

  1. 2017Attention Is All You Needcited by 59,932
  2. 2023GPT-4 Technical Reportcited by 18,132
  3. 2023LLaMA: Open and Efficient Foundation Language Modelscited by 13,958
  4. 2023Llama 2: Open Foundation and Fine-Tuned Chat Modelscited by 12,865
  5. 2016Semi-Supervised Classification with Graph Convolutional Networkscited by 11,282
  6. 2023Mistral 7Bcited by 3,065
  7. 2023Code Llama: Open Foundation Models for Codecited by 2,105
  8. 2023A Survey on Evaluation of Large Language Modelscited by 1,227
  9. 2023Mind2Web: Towards a Generalist Agent for the Webcited by 1,210
  10. 2017MoleculeNet: A Benchmark for Molecular Machine Learningcited by 1,037
  11. 2022Galactica: A Large Language Model for Sciencecited by 736
  12. 2023MAmmoTH: Building Math Generalist Models through Hybrid Instruction Tuningcited by 483
19 more
  1. 2019Analyzing Learned Molecular Representations for Property Predictioncited by 373
  2. 2018Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Predictioncited by 225
  3. 2023What can Large Language Models do in chemistry? A comprehensive benchmark on eight taskscited by 179
  4. 2022Translation between Molecules and Natural Languagecited by 173
  5. 2023TableLlama: Towards Open Large Generalist Models for Tablescited by 136
  6. 2023Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Modelscited by 131
  7. 2023MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adaptercited by 128
  8. 2024ChemLLM: A Chemical Large Language Modelcited by 100
  9. 2023InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discoverycited by 86
  10. 2024Towards 3D Molecule-Text Interpretation in Language Modelscited by 65
  11. 2020Learning Graph Models for Retrosynthesis Predictioncited by 64
  12. 2023DrugAssist: A Large Language Model for Molecule Optimizationcited by 57
  13. 2022Root-aligned SMILES: A Tight Representation for Chemical Reaction Predictioncited by 49
  14. 2023DrugChat: Towards Enabling ChatGPT-Like Capabilities on Drug Molecule Graphscited by 40
  15. 2020A Deep Generative Model for Molecule Optimization via One Fragment Modificationcited by 36
  16. 2022E3Bind: An End-to-End Equivariant Network for Protein-Ligand Dockingcited by 35
  17. 2023ChatGPT-powered Conversational Drug Editing Using Retrieval and Domain Feedbackcited by 30
  18. 2019Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representationcited by 22
  19. 2022Graph Neural Networks for Moleculescited by 21

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Cited by year (2026 to 7 Oct)

Citing papers per year: 2024: 26; 2025: 44; 2026: 54.

124 papers.

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  1. 2024A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discoverycited by 96
  2. 2024A Review of Large Language Models and Autonomous Agents in Chemistrycited by 96
  3. 2024MAP-Neo: Highly Capable and Transparent Bilingual Large Language Model Seriescited by 67
  4. 2025Intern-S1: A Scientific Multimodal Foundation Modelcited by 49
  5. 2025TxGemma: Efficient and Agentic LLMs for Therapeuticscited by 40
  6. 2024SciRIFF: A Resource to Enhance Language Model Instruction-Following over Scientific Literaturecited by 37
  7. 2025A Survey of Scientific Large Language Models: From Data Foundations to Agent Frontierscited by 34
  8. 2026Intern-S1-Pro: Scientific Multimodal Foundation Model at Trillion Scalecited by 25
  9. 2024AAAR-1.0: Assessing AI's Potential to Assist Researchcited by 24
  10. 2024Tx-LLM: A Large Language Model for Therapeuticscited by 23
  11. 2024L+M-24: Building a Dataset for Language + Molecules @ ACL 2024cited by 21
  12. 2025ChemDFM-R: A Chemical Reasoning LLM Enhanced with Atomized Chemical Knowledgecited by 20
38 more
  1. 2024SciKnowEval: Evaluating Multi-level Scientific Knowledge of Large Language Modelscited by 19
  2. 2025RAG-Enhanced Collaborative LLM Agents for Drug Discoverycited by 18
  3. 2025Mid-Training of Large Language Models: A Surveycited by 18
  4. 2024Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Surveycited by 16
  5. 2025GeLLMO: Generalizing Large Language Models for Multi-property Molecule Optimizationcited by 16
  6. 2025Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Modelcited by 16
  7. 2024PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomescited by 14
  8. 2024SmileyLlama: Modifying Large Language Models for Directed Chemical Space Explorationcited by 14
  9. 2024QCircuitBench: A Large-Scale Dataset for Benchmarking Quantum Algorithm Designcited by 14
  10. 2025Assessing the Chemical Intelligence of Large Language Modelscited by 14
  11. 2024RLSF: Fine-tuning LLMs via Symbolic Feedbackcited by 13
  12. 2025A Survey of Large Language Models for Text-Guided Molecular Discovery: from Molecule Generation to Optimizationcited by 12
  13. 2024ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solvingcited by 11
  14. 2024From Generalist to Specialist: A Survey of Large Language Models for Chemistrycited by 11
  15. 2025MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMscited by 11
  16. 2024Regression with Large Language Models for Materials and Molecular Property Predictioncited by 10
  17. 2025Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidancecited by 10
  18. 2025POLO: Preference-Guided Multi-Turn Reinforcement Learning for Lead Optimizationcited by 10
  19. 20243D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modelingcited by 9
  20. 2024Can LLMs Generate Diverse Molecules? Towards Alignment with Structural Diversitycited by 9
  21. 2025LARC: Towards Human-level Constrained Retrosynthesis Planning through an Agentic Frameworkcited by 9
  22. 2025SciReasoner: Laying the Scientific Reasoning Ground Across Disciplinescited by 9
  23. 2024Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistrycited by 8
  24. 2025mCLM: A Modular Chemical Language Model that Generates Functional and Makeable Moleculescited by 8
  25. 2025FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Modelscited by 8
  26. 2025ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Modelscited by 7
  27. 2026Innovator-VL: A Multimodal Large Language Model for Scientific Discoverycited by 7
  28. 2025Mol-LLM: Multimodal Generalist Molecular LLM with Improved Graph Utilizationcited by 6
  29. 2025How to Detect and Defeat Molecular Mirage: A Metric-Driven Benchmark for Hallucination in LLM-based Molecular Comprehensioncited by 6
  30. 2025Flex-Judge: Text-Only Reasoning Unleashes Zero-Shot Multimodal Evaluatorscited by 6
  31. 2025Graph Diffusion Transformers are In-Context Molecular Designerscited by 6
  32. 2024MolX: Enhancing Large Language Models for Molecular Understanding With A Multi-Modal Extensioncited by 5
  33. 2026MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphscited by 5
  34. 2026OpenCompass: A Universal Evaluation Platform for Large Language Modelscited by 5
  35. 2025Improving Chemical Understanding of LLMs via SMILES Parsingcited by 4
  36. 2025MADD: Multi-Agent Drug Discovery Orchestracited by 4
  37. 2024Property Enhanced Instruction Tuning for Multi-task Molecule Generation with Large Language Modelscited by 3
  38. 2025Membership Inference Risks in Quantized Models: A Theoretical and Empirical Studycited by 3

50 most cited of 124 All 124 (JSON)