mlsanityData to 14 Oct 2026

ChemLLM: A Chemical Large Language Model

arXiv 2402.06852 ↗First posted 10 Feb 2024cs.AI cs.CLcited by 106

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Cited by 32 in LLM reasoning, but placed by its own abstract, which didn’t fit.

Abstract (arXiv)

Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific knowledge are stored in structured databases, which limits the model's ability to sustain coherent dialogue when used directly. Secondly, there is an absence of objective and fair benchmark that encompass most chemistry tasks. Here, we introduce ChemLLM, a comprehensive framework that features the first LLM dedicated to chemistry. It also includes ChemData, a dataset specifically designed for instruction tuning, and ChemBench, a robust benchmark covering nine essential chemistry tasks. ChemLLM is adept at performing various tasks across chemical disciplines with fluid dialogue interaction. Notably, ChemLLM achieves results comparable to GPT-4 on the core chemical tasks and demonstrates competitive performance with LLMs of similar size in general scenarios. ChemLLM paves a new path for exploration in chemical studies, and our method of incorporating structured chemical knowledge into dialogue systems sets a new standard for developing LLMs in various scientific fields. Codes, Datasets, and Model weights are publicly accessible at https://hf.co/AI4Chem

Key facts. Cited by 106 papers in the map (data through 14 Oct 2026). Builds on 18 of its 47 references that are in the map. First posted on arXiv 10 Feb 2024.

Builds on

18 of 47 references.

References · 18

  1. 2018BERT: Pre-training of Deep Bidirectional Transformers for Language Understandingcited by 40,399
  2. 2020Language Models are Few-Shot Learnerscited by 32,419
  3. 2023GPT-4 Technical Reportcited by 18,396
  4. 2023Llama 2: Open Foundation and Fine-Tuned Chat Modelscited by 13,028
  5. 2020Measuring Massive Multitask Language Understandingcited by 7,963
  6. 2022PaLM: Scaling Language Modeling with Pathwayscited by 5,326
  7. 2022Large Language Models Encode Clinical Knowledgecited by 1,830
  8. 2023C-Eval: A Multi-Level Multi-Discipline Chinese Evaluation Suite for Foundation Modelscited by 708
  9. 2023ChemCrow: Augmenting large-language models with chemistry toolscited by 631
  10. 2023VisionLLM: Large Language Model is also an Open-Ended Decoder for Vision-Centric Taskscited by 501
  11. 2023A Survey on Multimodal Large Language Models for Autonomous Drivingcited by 290
  12. 2023Adapted Large Language Models Can Outperform Medical Experts in Clinical Text Summarizationcited by 246
6 more
  1. 2022Emergent Analogical Reasoning in Large Language Modelscited by 240
  2. 2023What can Large Language Models do in chemistry? A comprehensive benchmark on eight taskscited by 185
  3. 2023Empowering Molecule Discovery for Molecule-Caption Translation with Large Language Models: A ChatGPT Perspectivecited by 92
  4. 2023Extracting Accurate Materials Data from Research Papers with Conversational Language Models and Prompt Engineeringcited by 86
  5. 2023GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Textcited by 82
  6. 2022Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Modelcited by 25

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Cited by year (2026 to 14 Oct)

Citing papers per year: 2024: 23; 2025: 43; 2026: 40.

106 papers.

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  1. 2024LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Datasetcited by 128
  2. 2024Large Language Model Unlearning via Embedding-Corrupted Promptscited by 116
  3. 2025From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discoverycited by 77
  4. 2025FLEX: Continuous Agent Evolution via Forward Learning from Experiencecited by 52
  5. 2025Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operationscited by 49
  6. 2025El Agente: An Autonomous Agent for Quantum Chemistrycited by 44
  7. 2024SciRIFF: A Resource to Enhance Language Model Instruction-Following over Scientific Literaturecited by 41
  8. 2024TelecomGPT: A Framework to Build Telecom-Specfic Large Language Modelscited by 40
  9. 2024Are large language models superhuman chemists?cited by 34
  10. 2025Scientists' First Exam: Probing Cognitive Abilities of MLLM via Perception, Understanding, and Reasoningcited by 34
  11. 2025Position: Multimodal Large Language Models Can Significantly Advance Scientific Reasoningcited by 33
  12. 2024Probing the limitations of multimodal language models for chemistry and materials researchcited by 32
38 more
  1. 2024SciLitLLM: How to Adapt LLMs for Scientific Literature Understandingcited by 29
  2. 2025MedSAM3: Delving into Segment Anything with Medical Conceptscited by 26
  3. 2024Speak-to-Structure: Evaluating LLMs in Open-domain Natural Language-Driven Molecule Generationcited by 25
  4. 2025ChemDFM-R: A Chemical Reasoning LLM Enhanced with Atomized Chemical Knowledgecited by 20
  5. 2024SciSafeEval: A Comprehensive Benchmark for Safety Alignment of Large Language Models in Scientific Taskscited by 18
  6. 2024Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Surveycited by 17
  7. 2025ChemMLLM: Chemical Multimodal Large Language Modelcited by 17
  8. 2024ChemDFM-X: Towards Large Multimodal Model for Chemistrycited by 16
  9. 2024ChemSafetyBench: Benchmarking LLM Safety on Chemistry Domaincited by 15
  10. 2025Large Physics Models: Towards a collaborative approach with Large Language Models and Foundation Modelscited by 14
  11. 2024Generative Hierarchical Materials Searchcited by 13
  12. 2025AOT*: Efficient Synthesis Planning via LLM-Empowered AND-OR Tree Searchcited by 13
  13. 2024MolReFlect: Towards In-Context Fine-grained Alignments between Molecules and Textscited by 11
  14. 2025SciReasoner: Laying the Scientific Reasoning Ground Across Disciplinescited by 11
  15. 2025POLO: Preference-Guided Multi-Turn Reinforcement Learning for Lead Optimizationcited by 11
  16. 2026Computer Environments Elicit General Agentic Intelligence in LLMscited by 11
  17. 2025MolLangBench: A Comprehensive Benchmark for Language-Prompted Molecular Structure Recognition, Editing, and Generationcited by 9
  18. 2025FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Modelscited by 9
  19. 2024Towards Building Specialized Generalist AI with System 1 and System 2 Fusioncited by 8
  20. 2024Physics Reasoner: Knowledge-Augmented Reasoning for Solving Physics Problems with Large Language Modelscited by 8
  21. 2025mCLM: A Modular Chemical Language Model that Generates Functional and Makeable Moleculescited by 8
  22. 2026MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphscited by 8
  23. 2026LatentChem: From Textual CoT to Latent Thinking in Chemical Reasoningcited by 8
  24. 2024SMILES-Prompting: A Novel Approach to LLM Jailbreak Attacks in Chemical Synthesiscited by 7
  25. 2025EarthSE: A Benchmark for Evaluating Earth Scientific Exploration Capability of LLMscited by 7
  26. 2026Cognitive Mismatch in Multimodal Large Language Models for Discrete Symbol Understandingcited by 7
  27. 2026Agentic reinforcement learning empowers next-generation chemical language models for molecular design and synthesiscited by 6
  28. 2025From EduVisBench to EduVisAgent: A Benchmark and Multi-Agent Framework for Reasoning-Driven Pedagogical Visualizationcited by 5
  29. 2025MolVision: Molecular Property Prediction with Vision Language Modelscited by 5
  30. 2025ChEmbed: Enhancing Chemical Literature Search Through Domain-Specific Text Embeddingscited by 5
  31. 2026Large Language Model Agent for User-friendly Chemical Process Simulationscited by 5
  32. 2026When Single Answer Is Not Enough: Rethinking Single-Step Retrosynthesis Benchmarks for LLMscited by 5
  33. 2025A Short Survey on Small Reasoning Models: Training, Inference, Applications and Research Directionscited by 4
  34. 2025Innovator: Scientific Continued Pretraining with Fine-grained MoE Upcyclingcited by 4
  35. 2025MADD: Multi-Agent Drug Discovery Orchestracited by 4
  36. 2024Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Modelscited by 3
  37. 2025Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunitiescited by 3
  38. 2025AI-Driven Automation Can Become the Foundation of Next-Era Science of Science Researchcited by 3

50 most cited of 106 All 106 (JSON)