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Copolymer Informatics with Multitask Deep Neural Networks

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journal contribution
posted on 29.06.2021, 16:36 authored by Christopher Kuenneth, William Schertzer, Rampi Ramprasad
Polymer informatics tools have been recently gaining ground to efficiently and effectively develop, design, and discover new polymers that meet specific application needs. So far, however, these data-driven efforts have largely focused on homopolymers. Here, we address the property prediction challenge for copolymers, extending the polymer informatics framework beyond homopolymers. Advanced polymer fingerprinting and deep-learning schemes that incorporate multitask learning and meta learning are proposed. A large data set containing over 18 000 data points of glass transition, melting, and degradation temperature of homopolymers and copolymers of up to two monomers is used to demonstrate the copolymer prediction efficacy. The developed models are accurate, fast, flexible, and scalable to more copolymer properties when suitable data become available.