Artificial Intelligence for Conjugated Polymers

Conjugated polymers have garnered significant attention due to their diverse applications in electronics, photonics, and energy storage. However, realizing their full potential poses a formidable challenge, as their design has historically relied on iterative adjustments and continuous inspiration from researchers. Traditional methods often struggle to efficiently navigate their vast chemical landscape. Herein, the application of artificial intelligence (AI), specifically machine learning (ML), needs to be discussed in the realm of conjugated polymers. Our paper emphasizes the importance of understanding the structure–property relationships of these polymers and how ML can facilitate property prediction and inverse-design. We delve into various chemical fingerprints, structural descriptors, and ML algorithms, showcasing their utility across a spectrum of applications, including simulations, glass transition temperature determination, photovoltaics, reorganization energy for charge transport, photocatalysts, and sensors. Finally, we give some outlooks in this filed and propose unexplored areas within the field that hold the potential to benefit from ML techniques.