hkqiu/PolyTAO-BigSMILES_Version

Here is the BigSMILES version of PolyTAO, the first BigSMILES-based pretrained generative language model for polymer design.

The BigSMILES-based pretrained PolyTAO generates polymers with 15 predefined properties, i.e.:

MolWt,
HeavyAtomCount,
NHOHCount,
NOCount,
NumAliphaticCarbocycles,
NumAliphaticHeterocycles,
NumAliphaticRings,
NumAromaticCarbocycles,
NumAromaticHeterocycles,
NumAromaticRings,
NumHAcceptors,
NumHDonors,
NumHeteroatoms,
NumRotatableBonds,
RingCount

Once one supplied these prompts, PolyTAO can generate polymers BigSMILES based on these characteristics.

Try it, such as: "264,19,0,4,1,0,1,0,0,0,4,0,6,5,1"!

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}
}