Integration of Machine Learning and Coarse-Grained Molecular Simulations for Polymer Materials: Physical Understandings and Molecular Design

In recent years, the synthesis of monomer sequence-defined polymers has expanded into broad-spectrum applications in biomedical, chemical, and materials science fields. Pursuing the characterization and inverse design of these polymer systems requires our fundamental understanding not only at the individual monomer level, but also considering the chain scales, such as polymer configuration, self-assembly, and phase separation. However, our accessibility to this field is still rudimentary due to the limitations of traditional design approaches, the complexity of chemical space along with the burdened cost and time issues that prevent us from unveiling the underlying monomer sequence-structure-property relationships. Fortunately, thanks to the recent advancements in molecular dynamics simulations and machine learning (ML) algorithms, the bottlenecks in the tasks of establishing the structure-function correlation of the polymer chains can be overcome. In this review, we will discuss the applications of the integration between ML techniques and coarse-grained molecular dynamics (CGMD) simulations to solve the current issues in polymer science at the chain level. In particular, we focus on the case studies in three important topics-polymeric configuration characterization, feed-forward property prediction, and inverse design-in which CGMD simulations are leveraged to generate training datasets to develop ML-based surrogate models for specific polymer systems and designs. By doing so, this computational hybridization allows us to well establish the monomer sequence-functional behavior relationship of the polymers as well as guide us toward the best polymer chain candidates for the inverse design in undiscovered chemical space with reasonable computational cost and time. Even though there are still limitations and challenges ahead in this field, we finally conclude that this CGMD/ML integration is very promising, not only in the attempt of bridging the monomeric and macroscopic characterizations of polymer materials, but also enabling further tailored designs for sequence-specific polymers with superior properties in many practical applications.

Automated summary

The synthesis of monomer sequence-defined polymers has found broad applications in biomedical, chemical, and materials science fields. This review discusses the integration of machine learning and coarse-grained molecular dynamics simulations in polymer science, focusing on case studies in polymer configuration characterization, feed-forward property prediction, and inverse design.