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- ---
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- license: apache-2.0
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- ---
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ ---
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+ license: apache-2.0
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+ tags:
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+ - chemistry
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+ ---
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+
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+ Here is the BigSMILES version of __PolyTAO__, the first __BigSMILES-based__ pretrained generative language model for _polymer design_.
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+ The BigSMILES-based pretrained PolyTAO generates polymers with 15 predefined properties, i.e.:
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+
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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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+
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+ Once one supplied these prompts, PolyTAO can generate polymers BigSMILES 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"!__