From chemical structure to quantitative polymer properties prediction through convolutional neural networks
Abstract
In this work convolutional-fully connected neural networks were designed and trained to predict the glass transition temperature of polymers based only on their chemical structure. This approach has shown to successfully predict the Tg of unknown polymers with average relative errors as low as 6%. Several networks with different architecture or hiperparameters were successfully trained using a previously studied glass transition temperatures...
Paper Details
Title
From chemical structure to quantitative polymer properties prediction through convolutional neural networks
Published Date
Apr 1, 2020
Journal
Volume
193
Pages
122341 - 122341
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