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.
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！