Nino Shervashidze

In this article, we propose a family of efficient kernels for large graphs with discrete node labels. Key to our method is a rapid feature extraction scheme based on the Weisfeiler-Lehman test of isomorphism on graphs. It maps the original graph to a sequence of graphs, whose node attributes capture topological and label information. A family of kernels can be defined based on this Weisfeiler-Lehman sequence of graphs, including a highly efficient kernel comparing subtree-like patterns. Its runtime scales only linearly in the number of edges of the graphs and the length of the Weisfeiler-Lehman graph sequence. In our experimental evaluation, our kernels outperform state-of-the-art graph kernels on several graph classification benchmark data sets in terms of accuracy and runtime. Our kernels open the door to large-scale applications of graph kernels in various disciplines such as computational biology and social network analysis.

PDF Web [BibTex]

2011

Shervashidze, N., Schweitzer, P., van Leeuwen, E., Mehlhorn, K., Borgwardt, M. Weisfeiler-Lehman Graph Kernels Journal of Machine Learning Research, 12, pages: 2539-2561, September 2011 (article)

PDF Web [BibTex]

2010

Spatio-Spectral Remote Sensing Image Classification With Graph Kernels

Camps-Valls, G., Shervashidze, N., Borgwardt, K.

IEEE Geoscience and Remote Sensing Letters, 7(4):741-745, October 2010 (article)

Abstract

This letter presents a graph kernel for spatio-spectral remote sensing image classification with support vector machines (SVMs). The method considers higher order relations in the neighborhood (beyond pairwise spatial relations) to iteratively compute a kernel matrix for SVM learning. The proposed kernel is easy to compute and constitutes a powerful alternative to existing approaches. The capabilities of the method are illustrated in several multi- and hyperspectral remote sensing images acquired over both urban and agricultural areas.

Web DOI [BibTex]

2010

Camps-Valls, G., Shervashidze, N., Borgwardt, K. Spatio-Spectral Remote Sensing Image Classification With Graph Kernels IEEE Geoscience and Remote Sensing Letters, 7(4):741-745, October 2010 (article)

Web DOI [BibTex]

2009

A flowering-time gene network model for association analysis in Arabidopsis thaliana

Klotzbücher, K., Kobayashi, Y., Shervashidze, N., Borgwardt, K., Weigel, D.

2009(39):95-96, German Conference on Bioinformatics (GCB '09), September 2009 (poster)

Abstract

In our project we want to determine a set of single nucleotide polymorphisms (SNPs), which have a major effect on the flowering time of Arabidopsis thaliana. Instead of performing a genome-wide association study on all SNPs in the genome of Arabidopsis thaliana, we examine the subset of SNPs from the flowering-time gene network model. We are interested in how the results of the association study vary when using only the ascertained subset of SNPs from the flowering network model, and when additionally using the information encoded by the structure of the network model. The network model is compiled from the literature by manual analysis and contains genes which have been found to affect the flowering time of Arabidopsis thaliana [Far+08; KW07]. The genes in this model are annotated with the SNPs that are located in these genes, or in near proximity to them. In a baseline comparison between the subset of SNPs from the graph and the set of all SNPs, we omit the structural information and calculate the correlation between the individual SNPs and the flowering time phenotype by use of statistical methods. Through this we can determine the subset of SNPs with the highest correlation to the flowering time. In order to further refine this subset, we include the additional information provided by the network structure by conducting a graph-based feature pre-selection. In the further course of this project we want to validate and examine the resulting set of SNPs and their corresponding genes with experimental methods.

PDF Web [BibTex]

2009

Klotzbücher, K., Kobayashi, Y., Shervashidze, N., Borgwardt, K., Weigel, D. A flowering-time gene network model for association analysis in Arabidopsis thaliana 2009(39):95-96, German Conference on Bioinformatics (GCB '09), September 2009 (poster)

PDF Web [BibTex]

The graphlet spectrum

Kondor, R., Shervashidze, N., Borgwardt, K.

In Proceedings of the 26th International Conference on Machine Learning (ICML 2009), pages: 529-536, (Editors: Danyluk, A. , L. Bottou, M. Littman), ACM Press, New York, NY, USA, 26th International Conference on Machine Learning (ICML), June 2009 (inproceedings)

Abstract

Current graph kernels suffer from two limitations: graph kernels based on counting particular types of subgraphs ignore the relative position of these subgraphs to each other, while graph kernels based on algebraic methods are limited to graphs without node labels. In this paper we present the graphlet spectrum, a system of graph invariants derived by means of group representation theory that capture information about the number as well as the position of labeled subgraphs in a given graph. In our experimental evaluation the graphlet spectrum outperforms state-of-the-art graph kernels.

PDF DOI [BibTex]

Kondor, R., Shervashidze, N., Borgwardt, K. The graphlet spectrum In Proceedings of the 26th International Conference on Machine Learning (ICML 2009), pages: 529-536, (Editors: Danyluk, A. , L. Bottou, M. Littman), ACM Press, New York, NY, USA, 26th International Conference on Machine Learning (ICML), June 2009 (inproceedings)

PDF DOI [BibTex]

Efficient Graphlet Kernels for Large Graph Comparison

Shervashidze, N., Vishwanathan, S., Petri, T., Mehlhorn, K., Borgwardt, K.

In JMLR Workshop and Conference Proceedings Volume 5: AISTATS 2009, pages: 488-495, (Editors: Van Dyk, D. , M. Welling), MIT Press, Cambridge, MA, USA, Twelfth International Conference on Artificial Intelligence and Statistics, April 2009 (inproceedings)

Abstract

State-of-the-art graph kernels do not scale to large graphs with hundreds of nodes and thousands of edges. In this article we propose to compare graphs by counting {it graphlets}, ie subgraphs with $k$ nodes where $k in { 3, 4, 5 }$. Exhaustive enumeration of all graphlets being prohibitively expensive, we introduce two theoretically grounded speedup schemes, one based on sampling and the second one specifically designed for bounded degree graphs. In our experimental evaluation, our novel kernels allow us to efficiently compare large graphs that cannot be tackled by existing graph kernels.

PDF Web [BibTex]

Shervashidze, N., Vishwanathan, S., Petri, T., Mehlhorn, K., Borgwardt, K. Efficient Graphlet Kernels for Large Graph Comparison In JMLR Workshop and Conference Proceedings Volume 5: AISTATS 2009, pages: 488-495, (Editors: Van Dyk, D. , M. Welling), MIT Press, Cambridge, MA, USA, Twelfth International Conference on Artificial Intelligence and Statistics, April 2009 (inproceedings)

PDF Web [BibTex]

Fast subtree kernels on graphs

Shervashidze, N., Borgwardt, K.

In Advances in Neural Information Processing Systems 22, pages: 1660-1668, (Editors: Bengio, Y. , D. Schuurmans, J. Lafferty, C. Williams, A. Culotta), Curran, Red Hook, NY, USA, 23rd Annual Conference on Neural Information Processing Systems (NIPS), 2009 (inproceedings)

Abstract

In this article, we propose fast subtree kernels on graphs. On graphs with n nodes and m edges and maximum degree d, these kernels comparing subtrees of height h can be computed in O(mh), whereas the classic subtree kernel by Ramon & G{\"a}rtner scales as O(n24dh). Key to this efficiency is the observation that the Weisfeiler-Lehman test of isomorphism from graph theory elegantly computes a subtree kernel as a byproduct. Our fast subtree kernels can deal with labeled graphs, scale up easily to large graphs and outperform state-of-the-art graph kernels on several classification benchmark datasets in terms of accuracy and runtime.

PDF Web [BibTex]

Shervashidze, N., Borgwardt, K. Fast subtree kernels on graphs In Advances in Neural Information Processing Systems 22, pages: 1660-1668, (Editors: Bengio, Y. , D. Schuurmans, J. Lafferty, C. Williams, A. Culotta), Curran, Red Hook, NY, USA, 23rd Annual Conference on Neural Information Processing Systems (NIPS), 2009 (inproceedings)

PDF Web [BibTex]

2008

Logistic Regression for Graph Classification

Shervashidze, N., Tsuda, K.

NIPS Workshop on "Structured Input - Structured Output" (NIPS SISO), December 2008 (talk)

Abstract

In this paper we deal with graph classification. We propose a new algorithm for performing sparse logistic regression for graphs, which is comparable in accuracy with other methods of graph classification and produces probabilistic output in addition. Sparsity is required for the reason of interpretability, which is often necessary in domains such as bioinformatics or chemoinformatics.

Web [BibTex]

2008

Shervashidze, N., Tsuda, K. Logistic Regression for Graph Classification NIPS Workshop on "Structured Input - Structured Output" (NIPS SISO), December 2008 (talk)

Web [BibTex]