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Fast Neighborhood Subgraph Pairwise Distance Kernel

2020-02-26 | |  100 |   56 |   0

Abstract

We introduce a novel graph kernel called the Neighborhood Subgraph Pairwise Distance Kernel. The kernel decomposes a graph into all pairs of neighborhood subgraphs of small radius at increasing distances. We show that using a fast graph invariant we obtain significant speed-ups in the Gram matrix computation. Finally, we test the novel kernel on a wide range of chemoinformatics tasks, from antiviral to anticarcinogenic to toxicological activity prediction, and observe competitive performance when compared against several recent graph kernel methods.

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