Three-Dimensional Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00504
Abstract: Deep learning methods provide a novel way to establish a correlation between two quantities. In this context, computer vision techniques such as three-dimensional (3D)-convolutional neural networks become a natural choice to associate a molecular property… read more here.
Keywords: neural networks; molecular topological; convolutional neural; dimensional convolutional ... See more keywords
Effect of γ-irradiation on the molecular–topological structure of a copolymer of tetrafluoroethylene and perfluoro(propyl vinyl ether)
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DOI: 10.1134/s0018143917030110
Abstract: The molecular–topological structure of a copolymer of tetrafluoroethylene and perfluoro(propyl vinyl ether) before and after γ-irradiation has been studied for the first time. The pseudo-network structure of the copolymer contains an amorphous block and the… read more here.
Keywords: irradiation; structure copolymer; molecular topological; topological structure ... See more keywords
Molecular–topological structure of tetrafluoroethylene–perfluoromethylvinyl ether copolymer irradiated with MeV protons
Sign Up to like & getrecommendations! Published in 2017 at "High Energy Chemistry"
DOI: 10.1134/s0018143917050022
Abstract: The molecular–topological structure of a copolymer of tetrafluoroethylene and perfluoromethylvinyl ether has been studied for the first time before and after irradiation with 1- and 4-MeV protons. The pseudo-network structure of the copolymer contains an… read more here.
Keywords: molecular topological; topological structure; tetrafluoroethylene perfluoromethylvinyl; structure ... See more keywords