Weisfeiler and Leman Go Walking: Random Walk Kernels Revisited

Weisfeiler and Leman Go Walking: Random Walk Kernels Revisited

Abstract

Random walk kernels have been introduced in seminal work on graph learning and were later largely superseded by kernels based on the Weisfeiler-Leman test for graph isomorphism. We give a unified view on both classes of graph kernels. We study walk-based node refinement methods and formally relate them to several widely-used techniques, including Morgan's algorithm for molecule canonization and the Weisfeiler-Leman test. We define corresponding walk-based kernels on nodes that allow fine-grained parameterized neighborhood comparison, reach Weisfeiler-Leman expressiveness, and are computed using the kernel trick. From this we show that classical random walk kernels with only minor modifications regarding definition and computation are as expressive as the widely-used Weisfeiler-Leman subtree kernel but support non-strict neighborhood comparison. We verify experimentally that walk-based kernels reach or even surpass the accuracy of Weisfeiler-Leman kernels in real-world classification tasks.

Grafik Top
Authors
  • Kriege, Nils M.
Grafik Top
Shortfacts
Category
Paper in Conference Proceedings or in Workshop Proceedings (Paper)
Event Title
Thirty-sixth Conference on Neural Information Processing Systems
Divisions
Data Mining and Machine Learning
Event Location
New Orleans
Event Type
Conference
Event Dates
28.11.2022-09.12.2022
Date
28 November 2022
Export
Grafik Top