Graph Kernels

We present a unified framework to study graph kernels, special cases of which include the random walk (Gärtner et al., 2003; Borgwardt et al., 2005) and marginalized (Kashima et al., 2003, 2004; Mahé et al., 2004) graph kernels. Through reduction to a Sylvester equation we improve the time complexity of kernel computation between unlabeled graphs with n vertices from O(n^6) to O(n^3). We find a spectral decomposition approach even more efficient when computing entire kernel matrices. For labeled graphs we develop conjugate gradient and fixed-point methods that take O(dn^3) time per iteration, where d is the size of the label set. By extending the necessary linear algebra to Reproducing Kernel Hilbert Spaces (RKHS) we obtain the same result for d-dimensional edge kernels, and O(n^4) in the infinite-dimensional case; on sparse graphs these algorithms only take O(n^2) time per iteration in all cases. Experiments on graphs from bioinformatics and other application domains show that these techniques can speed up computation of the kernel by an order of magnitude or more. We also show that certain rational kernels (Cortes et al., 2002, 2003, 2004) when specialized to graphs reduce to our random walk graph kernel. Finally, we relate our framework to R-convolution kernels (Haussler, 1999) and provide a kernel that is close to the optimal assignment kernel of Fröhlich et al. (2006) yet provably positive semi-definite

A Survey on Graph Kernels

Graph kernels have become an established and widely-used technique for solving classification tasks on graphs. This survey gives a comprehensive overview of techniques for kernel-based graph classification developed in the past 15 years. We describe and categorize graph kernels based on properties inherent to their design, such as the nature of their extracted graph features, their method of computation and their applicability to problems in practice. In an extensive experimental evaluation, we study the classification accuracy of a large suite of graph kernels on established benchmarks as well as new datasets. We compare the performance of popular kernels with several baseline methods and study the effect of applying a Gaussian RBF kernel to the metric induced by a graph kernel. In doing so, we find that simple baselines become competitive after this transformation on some datasets. Moreover, we study the extent to which existing graph kernels agree in their predictions (and prediction errors) and obtain a data-driven categorization of kernels as result. Finally, based on our experimental results, we derive a practitioner's guide to kernel-based graph classification

Graph kernels between point clouds

Point clouds are sets of points in two or three dimensions. Most kernel methods for learning on sets of points have not yet dealt with the specific geometrical invariances and practical constraints associated with point clouds in computer vision and graphics. In this paper, we present extensions of graph kernels for point clouds, which allow to use kernel methods for such ob jects as shapes, line drawings, or any three-dimensional point clouds. In order to design rich and numerically efficient kernels with as few free parameters as possible, we use kernels between covariance matrices and their factorizations on graphical models. We derive polynomial time dynamic programming recursions and present applications to recognition of handwritten digits and Chinese characters from few training examples

Graph Kernels via Functional Embedding

We propose a representation of graph as a functional object derived from the power iteration of the underlying adjacency matrix. The proposed functional representation is a graph invariant, i.e., the functional remains unchanged under any reordering of the vertices. This property eliminates the difficulty of handling exponentially many isomorphic forms. Bhattacharyya kernel constructed between these functionals significantly outperforms the state-of-the-art graph kernels on 3 out of the 4 standard benchmark graph classification datasets, demonstrating the superiority of our approach. The proposed methodology is simple and runs in time linear in the number of edges, which makes our kernel more efficient and scalable compared to many widely adopted graph kernels with running time cubic in the number of vertices

Graph Classification with 2D Convolutional Neural Networks

Graph learning is currently dominated by graph kernels, which, while powerful, suffer some significant limitations. Convolutional Neural Networks (CNNs) offer a very appealing alternative, but processing graphs with CNNs is not trivial. To address this challenge, many sophisticated extensions of CNNs have recently been introduced. In this paper, we reverse the problem: rather than proposing yet another graph CNN model, we introduce a novel way to represent graphs as multi-channel image-like structures that allows them to be handled by vanilla 2D CNNs. Experiments reveal that our method is more accurate than state-of-the-art graph kernels and graph CNNs on 4 out of 6 real-world datasets (with and without continuous node attributes), and close elsewhere. Our approach is also preferable to graph kernels in terms of time complexity. Code and data are publicly available.Comment: Published at ICANN 201

Measuring the expressivity of graph kernels through the rademacher complexity

Graph kernels are widely adopted in real-world applications that involve learning on graph data. Different graph kernels have been proposed in literature, but no theoretical comparison among them is present. In this paper we provide a formal definition for the expressiveness of a graph kernel by means of the Rademacher Complexity, and analyze the differences among some state-of-the-art graph kernels. Results on real world datasets confirm some known properties of graph kernels, showing that the Rademacher Complexity is indeed a suitable measure for this analysis