Fast, Accurate and Interpretable Graph Classification with Topological Kernels

Abstract

We introduce a novel class of explicit feature maps based on topological indices that represent each graph by a compact feature vector, enabling fast and interpretable graph classification. Using radial basis function kernels on these compact vectors, we define a measure of similarity between graphs. We perform evaluation on standard molecular datasets and observe that classification accuracies based on single topological-index feature vectors underperform compared to state-of-the-art substructure-based kernels. However, we achieve significantly faster Gram matrix evaluation -- up to $20\times$ faster -- compared to the Weisfeiler--Lehman subtree kernel. To enhance performance, we propose two extensions: 1) concatenating multiple topological indices into an \emph{Extended Feature Vector} (EFV), and 2) \emph{Linear Combination of Topological Kernels} (LCTK) by linearly combining Radial Basis Function kernels computed on feature vectors of individual topological graph indices. These extensions deliver up to $12\%$ percent accuracy gains across all the molecular datasets. A complexity analysis highlights the potential for exponential quantum speedup for some of the vector components. Our results indicate that LCTK and EFV offer a favourable trade-off between accuracy and efficiency, making them strong candidates for practical graph learning applications.