When Polymer Architecture Changes, Representation Stops Being Preprocessing
TL;DR for operators A materials team choosing a surrogate model for polymer screening should not treat molecular representation as a preprocessing detail. PolyBench261 compares language-model, graph-based, and descriptor-based approaches across 249,962 polymer-property datapoints, eight properties, four polymer architectures, and four evaluation tasks. Graph-based Polymer Chemprop (PC) and Polymer Periodic Graph (PPG) generally achieve the lowest errors on the evaluated in-distribution tasks. ...