Unified machine learning protocol for copolymer structure-property predictions

Abstract

Summary: Structure-property relationships are extremely valuable when predicting the properties of polymers. This protocol demonstrates a step-by-step approach, based on multiple machine learning (ML) architectures, which is capable of processing copolymer types such as alternating, random, block, and gradient copolymers. We detail steps for necessary software installation and construction of datasets. We further describe training and optimization steps for four neural network models and subsequent model visualization and comparison using training and test values.For complete details on the use and execution of this protocol, please refer to Tao et al. (2022).1 : Publisher’s note: Undertaking any experimental protocol requires adherence to local institutional guidelines for laboratory safety and ethics.

Keywords

• Material sciences
• Computer sciences