Subgraph Matching Kernels for Attributed Graphs

We propose graph kernels based on subgraph matchings, i.e. structure-preserving bijections between subgraphs. While recently proposed kernels based on common subgraphs (Wale et al., 2008; Shervashidze et al., 2009) in general can not be applied to attributed graphs, our approach allows to rate mappings of subgraphs by a flexible scoring scheme comparing vertex and edge attributes by kernels. We show that subgraph matching kernels generalize several known kernels. To compute the kernel we propose a graph-theoretical algorithm inspired by a classical relation between common subgraphs of two graphs and cliques in their product graph observed by Levi (1973). Encouraging experimental results on a classification task of real-world graphs are presented.Comment: Appears in Proceedings of the 29th International Conference on Machine Learning (ICML 2012

Faster Algorithms for the Maximum Common Subtree Isomorphism Problem

The maximum common subtree isomorphism problem asks for the largest possible isomorphism between subtrees of two given input trees. This problem is a natural restriction of the maximum common subgraph problem, which is ${\sf NP}$-hard in general graphs. Confining to trees renders polynomial time algorithms possible and is of fundamental importance for approaches on more general graph classes. Various variants of this problem in trees have been intensively studied. We consider the general case, where trees are neither rooted nor ordered and the isomorphism is maximum w.r.t. a weight function on the mapped vertices and edges. For trees of order $n$ and maximum degree $\Delta$ our algorithm achieves a running time of $\mathcal{O}(n^2\Delta)$ by exploiting the structure of the matching instances arising as subproblems. Thus our algorithm outperforms the best previously known approaches. No faster algorithm is possible for trees of bounded degree and for trees of unbounded degree we show that a further reduction of the running time would directly improve the best known approach to the assignment problem. Combining a polynomial-delay algorithm for the enumeration of all maximum common subtree isomorphisms with central ideas of our new algorithm leads to an improvement of its running time from $\mathcal{O}(n^6+Tn^2)$ to $\mathcal{O}(n^3+Tn\Delta)$, where $n$ is the order of the larger tree, $T$ is the number of different solutions, and $\Delta$ is the minimum of the maximum degrees of the input trees. Our theoretical results are supplemented by an experimental evaluation on synthetic and real-world instances

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

Gradual Weisfeiler-Leman: Slow and Steady Wins the Race

The classical Weisfeiler-Leman algorithm aka color refinement is fundamental for graph learning and central for successful graph kernels and graph neural networks. Originally developed for graph isomorphism testing, the algorithm iteratively refines vertex colors. On many datasets, the stable coloring is reached after a few iterations and the optimal number of iterations for machine learning tasks is typically even lower. This suggests that the colors diverge too fast, defining a similarity that is too coarse. We generalize the concept of color refinement and propose a framework for gradual neighborhood refinement, which allows a slower convergence to the stable coloring and thus provides a more fine-grained refinement hierarchy and vertex similarity. We assign new colors by clustering vertex neighborhoods, replacing the original injective color assignment function. Our approach is used to derive new variants of existing graph kernels and to approximate the graph edit distance via optimal assignments regarding vertex similarity. We show that in both tasks, our method outperforms the original color refinement with only moderate increase in running time advancing the state of the art

Designing q-Unique DNA Sequences with Integer Linear Programs and Euler Tours in De Bruijn Graphs

DNA nanoarchitechtures require carefully designed oligonucleotides with certain non-hybridization guarantees, which can be formalized as the q-uniqueness property on the sequence level. We study the optimization problem of finding a longest q-unique DNA sequence. We first present a convenient formulation as an integer linear program on the underlying De Bruijn graph that allows to flexibly incorporate a variety of constraints; solution times for practically relevant values of q are short. We then provide additional insights into the problem structure using the quotient graph of the De Bruijn graph with respect to the equivalence relation induced by reverse complementarity. Specifically, for odd q the quotient graph is Eulerian, so finding a longest q-unique sequence is equivalent to finding an Euler tour and solved in linear time with respect to the output string length. For even q, self-complementary edges complicate the problem, and the graph has to be Eulerized by deleting a minimum number of edges. Two sub-cases arise, for one of which we present a complete solution, while the other one remains open