Data-driven algorithms for inverse design of polymers

Abstract

The ever-increasing demand for novel polymers with superior properties requires a deeper understanding and exploration of the chemical space. Recently, data-driven approaches to explore the chemical space for polymer design have emerged. Among them, inverse design strategies for designing polymers with specific properties have evolved to be a significant materials informatics platform by learning hidden knowledge from materials data as well as smartly navigating the chemical space in an optimized way. In this review, we first summarize the progress in the representation of polymers, a prerequisite step for the inverse design of polymers. Then, we systematically introduce three data-driven strategies implemented for the inverse design of polymers, i.e., high-throughput virtual screening, global optimization, and generative models. Finally, we discuss the challenges and opportunities of the data-driven strategies as well as optimization algorithms employed in the inverse design of polymers.