Do Large Language Models Understand Chemistry? A Conversation with ChatGPT
Overview
Medical Informatics
Affiliations
Large language models (LLMs) have promised a revolution in answering complex questions using the ChatGPT model. Its application in chemistry is still in its infancy. This viewpoint addresses the question of how well ChatGPT understands chemistry by posing five simple tasks in different subareas of chemistry.
Leveraging large language models for peptide antibiotic design.
Guan C, Fernandes F, Franco O, de la Fuente-Nunez C Cell Rep Phys Sci. 2025; 6(1).
PMID: 39949833 PMC: 11823563. DOI: 10.1016/j.xcrp.2024.102359.
A review of large language models and autonomous agents in chemistry.
Ramos M, Collison C, White A Chem Sci. 2025; 16(6):2514-2572.
PMID: 39829984 PMC: 11739813. DOI: 10.1039/d4sc03921a.
Zhang Y, Ren S, Wang J, Lu J, Wu C, He M Drugs. 2024; 85(2):231-254.
PMID: 39702867 PMC: 11802629. DOI: 10.1007/s40265-024-02124-2.
Comparing SMILES and SELFIES tokenization for enhanced chemical language modeling.
Leon M, Perezhohin Y, Peres F, Popovic A, Castelli M Sci Rep. 2024; 14(1):25016.
PMID: 39443676 PMC: 11499904. DOI: 10.1038/s41598-024-76440-8.
Fine-tuning large language models for chemical text mining.
Zhang W, Wang Q, Kong X, Xiong J, Ni S, Cao D Chem Sci. 2024; 15(27):10600-10611.
PMID: 38994403 PMC: 11234886. DOI: 10.1039/d4sc00924j.