@inproceedings{mizutani-etal-2025-enhancing,
    title = "Enhancing {LLM}-Based Molecular Captioning with Molecular Fingerprints",
    author = "Mizutani, Keisuke  and
      Ryonosuke, Koriki  and
      Tokuyama, Kento",
    editor = "Inui, Kentaro  and
      Sakti, Sakriani  and
      Wang, Haofen  and
      Wong, Derek F.  and
      Bhattacharyya, Pushpak  and
      Banerjee, Biplab  and
      Ekbal, Asif  and
      Chakraborty, Tanmoy  and
      Singh, Dhirendra Pratap",
    booktitle = "Proceedings of the 14th International Joint Conference on Natural Language Processing and the 4th Conference of the Asia-Pacific Chapter of the Association for Computational Linguistics",
    month = dec,
    year = "2025",
    address = "Mumbai, India",
    publisher = "The Asian Federation of Natural Language Processing and The Association for Computational Linguistics",
    url = "https://preview.aclanthology.org/ingest-ijcnlp-aacl/2025.findings-ijcnlp.22/",
    pages = "397--410",
    ISBN = "979-8-89176-303-6",
    abstract = "The development of large language models (LLMs) has resulted in significant transformations in the field of chemistry, with potential applications in molecular science. Traditionally, the exploration of methods to enhance pre-trained general-purpose LLMs has focused on techniques like supervised fine-tuning (SFT) and retrieval-augmented generation (RAG), to improve model performance and tailor them to specific applications. General purpose extended approaches are being researched, but their adaptation within the chemical domain has not progressed significantly. This study advances the application of LLMs in molecular science by exploring SFT of LLMs, and developing RAG and multimodal models, incorporating molecular embeddings derived from molecular fingerprints and other properties. Experimental results show that a multimodal model with fingerprint inputs to the LLM achieved the highest overall performance. For molecular representation based on SMILES notation, fingerprints effectively capture the structural information of molecular compounds, demonstrating the applicability of LLMs in drug discovery research."
}