Polymer processing
SRU polymers SMILES
Datasets, used in the article "New polymers in-silico generation and properties prediction"
Abstract:
Open source datasets result in polymer structures optimization and new polymer generation
Datasets:
Approximately 5M polymer SRU, structures obtained by optimizing the properties of polymers: ZeroTwo.zip
Approximately 800K polymer SRU, resulting from the generation of new polymers - MonteCarloSmi.zip
Approximately 4.4M polymer SRU, resulting in the extremal properties design - MonteCarloAll1.zip and MonteCarloAll2.zip
Reference:
New polymers in-silico generation and properties prediction Andrey A. Kniznik, Pavel V. Komarov, Boris V. Potapkin, Denis B. Shirabaykin, Alexander S. Sinitsa, Sergey V. Trepalin
Note: For non-commercial use