Ring Repeating Unit: An Upgraded Structure Representation of Linear Condensation Polymers for Property Prediction

Unique structure representation of polymers plays a crucial role in developing models for polymer property prediction and polymer design by data-centric approaches. Currently, monomer and repeating unit (RU) approximations are widely used to represent polymer structures for generating feature descriptors in the modeling of quantitative structure–property relationships (QSPR). However, such conventional structure representations may not uniquely approximate heterochain polymers due to the diversity of monomer combinations and the potential multi-RUs. In this study, the so-called ring repeating unit (RRU) method that can uniquely represent polymers with a broad range of structure diversity is proposed for the first time. As a proof of concept, an RRU-based QSPR model was developed to predict the associated glass transition temperature (Tg) of polyimides (PIs) with deterministic values. Comprehensive model validations including external, internal, and Y-random validations were performed. Also, an RU-based QSPR model developed based on the same large database of 1321 PIs provides nonunique prediction results, which further prove the necessity of RRU-based structure representation. Promising results obtained by the application of the RRU-based model confirm that the as-developed RRU method provides an effective representation that accurately captures the sequence of repeat units and thus realizes reliable polymer property prediction by data-driven approaches.