Here is the pretrained version of PolyTAO, the first pretrained generative language model for polymer design.
The 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 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}
}