MT-MOL: Multi Agent System with Tool-based Reasoning for Molecular Optimization

This is the official code repository of MT-Mol published at EMNLP 2025.

Hyomin Kim, Yunhui Jang, Sungsoo Ahn MT-Mol: Multi Agent System with Tool-based Reasoning for Molecular Optimization (EMNLP 2025).

To run the code, simply type

python run.py

Cite

@inproceedings{kim-etal-2025-mt,
    title = "{MT}-Mol: Multi Agent System with Tool-based Reasoning for Molecular Optimization",
    author = "Kim, Hyomin  and
      Jang, Yunhui  and
      Ahn, Sungsoo",
    editor = "Christodoulopoulos, Christos  and
      Chakraborty, Tanmoy  and
      Rose, Carolyn  and
      Peng, Violet",
    booktitle = "Findings of the Association for Computational Linguistics: EMNLP 2025",
    month = nov,
    year = "2025",
    address = "Suzhou, China",
    publisher = "Association for Computational Linguistics",
    url = "https://aclanthology.org/2025.findings-emnlp.619/",
    doi = "10.18653/v1/2025.findings-emnlp.619",
    pages = "11544--11573",
    ISBN = "979-8-89176-335-7",
}