Machine learning strategies for the structure-property relationship of copolymers

Establishing the structure-property relationship is extremely valuable for the molecular design of copolymers. However, machine learning (ML) models can incorporate both chemical composition and sequence distribution of monomers, and have the generalization ability to process various copolymer types (e.g., alternating, random, block, and gradient copolymers) with a unified approach are missing. To address this challenge, we formulate four different ML models for investigation, including a feedforward neural network (FFNN) model, a convolutional neural network (CNN) model, a recurrent neural network (RNN) model, and a combined FFNN/RNN (Fusion) model. We use various copolymer types to systematically validate the performance and generalizability of different models. We find that the RNN architecture that processes the monomer sequence information both forward and backward is a more suitable ML model for copolymers with better generalizability. As a supplement to polymer informatics, our proposed approach provides an efficient way for the evaluation of copolymers.

Automated summary

Establishing the structure-property relationship is crucial for molecular design of copolymers. Machine learning models that consider both chemical composition and sequence distribution of monomers, and have the ability to process different types of copolymers, are needed. In this study, we propose four different machine learning models and find that a recurrent neural network (RNN) architecture that processes monomer sequence information in both forward and backward directions performs better for copolymers.