PolymerGenerationPretrainedModel

The repository for the generative pretrained model on polymer generation.

The code for generating the raw data in the article is located in the notebooks(https://huggingface.co/hkqiu/PolymerGenerationPretrainedModel) folder.

The PolyTAO pre-trained model has been open-sourced on HuggingFace and can be accessed and downloaded from that site.

NOTE: Other updates regarding PolyTAO and its applications, like PolyTAO-BigSMILES, PolyTAO-Group-SELFIES and PolyTAO for mRNA carriers, will also be released in this repo. <img width="1090" height="502" alt="image" src="https://github.com/user-attachments/assets/e8010f90-dbd9-4d95-9fed-5221db3adad8" />

If you find this work helpful, please kindly cite this work :):

@article{qiuOndemandReverseDesign2024,
  title = {On-Demand Reverse Design of Polymers with {{PolyTAO}}},
  author = {Qiu, Haoke and Sun, Zhao-Yan},
  year = {2024},
  month = nov,
  journal = {npj Computational Materials},
  volume = {10},
  number = {1},
  pages = {273},
  issn = {2057-3960},
  doi = {10.1038/s41524-024-01466-5}
}

@article{qiu2025robust,
  title={A Robust and Versatile Generative Model for Inverse Design of Polymers},
  author={Qiu, Haoke and Huang, Haozhe and Yang, Hongli and Aspuru-Guzik, Al{\'a}n and Sun, Zhao-Yan},
  year={2025},
  publisher={ChemRxiv}
}

Welcome to access our model and provide your suggestions！