Ten Problems in Polymer Reactivity Prediction

The phrase “polymer theory” is typically associated with classical predictions of structural, thermodynamic, or mechanical properties in which chemical structure is treated nonspecifically. This is because historically, modeling chemically specific polymer phenomena or predicting their properties required prohibitively costly computational methods. However, recent methodological developments have made previously inaccessible polymer reactivity predictions now potentially addressable with a combination of data-driven and physics-based computational approaches. This perspective highlights ten such problems, showcases related previous successes, and speculates on what the near future holds as working solutions to polymer reactivity prediction become available.