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 dataset for validation, and then the same method was employed for an extended dataset, with larger Tg dispersion and polymer´s structure variability. This approach has shown to be accurate and reliable, and does not require any time consuming or expensive measurements and calculations as inputs. Furthermore, it is expected that this method can be easily extended to predict other properties. The possibility of predicting the properties of polymers not even synthesized will save time and resources for industrial development as well as accelerate the scientific understanding of structure-properties relationships in polymer science.