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--- |
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license: apache-2.0 |
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pipeline_tag: text2text-generation |
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tags: |
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- chemistry |
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--- |
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Here is the pretrained version of __PolyTAO__, the first pretrained generative language model for _polymer design_. |
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The pretrained PolyTAO generates polymers with 15 predefined properties, i.e.: |
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``` |
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MolWt, |
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HeavyAtomCount, |
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NHOHCount, |
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NOCount, |
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NumAliphaticCarbocycles, |
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NumAliphaticHeterocycles, |
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NumAliphaticRings, |
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NumAromaticCarbocycles, |
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NumAromaticHeterocycles, |
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NumAromaticRings, |
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NumHAcceptors, |
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NumHDonors, |
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NumHeteroatoms, |
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NumRotatableBonds, |
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RingCount |
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``` |
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Once one supplied these prompts, PolyTAO can generate polymers based on these characteristics. |
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__Try it, such as: "264,19,0,4,1,0,1,0,0,0,4,0,6,5,1"!__ |
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If you find this work helpful, please kindly cite this work :): |
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``` |
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@article{qiuOndemandReverseDesign2024, |
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title = {On-Demand Reverse Design of Polymers with {{PolyTAO}}}, |
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author = {Qiu, Haoke and Sun, Zhao-Yan}, |
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year = {2024}, |
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month = nov, |
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journal = {npj Computational Materials}, |
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volume = {10}, |
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number = {1}, |
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pages = {273}, |
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issn = {2057-3960}, |
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doi = {10.1038/s41524-024-01466-5} |
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} |
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``` |
