Papers › On Valid Optimal Assignment Kernels and Applications to Graph Classification

On Valid Optimal Assignment Kernels and Applications to Graph Classification

3 Jun 2016NeurIPS 2016 12arXiv:1606.01141archive 2025-07-28

Nils M. Kriege, Pierre-Louis Giscard, Richard C. Wilson

The success of kernel methods has initiated the design of novel positive semidefinite functions, in particular for structured data. A leading design paradigm for this is the convolution kernel, which decomposes structured objects into their parts and sums over all pairs of parts. Assignment kernels, in contrast, are obtained from an optimal bijection between parts, which can provide a more valid notion of similarity. In general however, optimal assignments yield indefinite functions, which complicates their use in kernel methods. We characterize a class of base kernels used to compare parts that guarantees positive semidefinite optimal assignment kernels. These base kernels give rise to hierarchies from which the optimal assignment kernels are computed in linear time by histogram intersection. We apply these results by developing the Weisfeiler-Lehman optimal assignment kernel for graphs. It provides high classification accuracy on widely-used benchmark data sets improving over the original Weisfeiler-Lehman kernel.

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Tasks

ClassificationGeneral ClassificationGraph Classification

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Results from the paper archive 2025-07-28

TaskDatasetModelMetricValueRank at snapshotLeaderboardReport
Graph Classification MUTAG WL-OA Accuracy 84.5% #64 of 74 Archive leaderboard report
Graph Classification NCI1 WL-OA Accuracy 86.1% #6 of 69 Archive leaderboard report
Graph Classification NCI109 WL-OA Accuracy 86.3 #2 of 38 Archive leaderboard report
Graph Classification PROTEINS WL-OA Accuracy 76.4% #48 of 103 Archive leaderboard report

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Methods

Convolution

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