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184
A Survey of Kernels for Structured Data
, 2003
"... Kernel methods in general and support vector machines in particular have been successful in various learning tasks on data represented in a single table. Much ‘realworld’ data, however, is structured – it has no natural representation in a single table. Usually, to apply kernel methods to ‘realwor ..."
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Cited by 146 (2 self)
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Kernel methods in general and support vector machines in particular have been successful in various learning tasks on data represented in a single table. Much ‘realworld’ data, however, is structured – it has no natural representation in a single table. Usually, to apply kernel methods to ‘realworld’ data, extensive preprocessing is performed to embed the data into a real vector space and thus in a single table. This survey describes several approaches of defining positive definite kernels on structured instances directly.
Graph Kernels
, 2007
"... 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 complexit ..."
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Cited by 101 (9 self)
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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 fixedpoint 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 ddimensional edge kernels, and O(n 4) in the infinitedimensional 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 Rconvolution kernels (Haussler, 1999) and provide a kernel that is close to the optimal assignment kernel of Fröhlich et al. (2006) yet provably positive semidefinite.
Integrating structured biological data by kernel maximum mean discrepancy
 IN ISMB
, 2006
"... Motivation: Many problems in data integration in bioinformatics can be posed as one common question: Are two sets of observations generated by the same distribution? We propose a kernelbased statistical test for this problem, based on the fact that two distributions are different if and only if the ..."
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Cited by 86 (18 self)
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Motivation: Many problems in data integration in bioinformatics can be posed as one common question: Are two sets of observations generated by the same distribution? We propose a kernelbased statistical test for this problem, based on the fact that two distributions are different if and only if there exists at least one function having different expectation on the two distributions. Consequently we use the maximum discrepancy between function means as the basis of a test statistic. The Maximum Mean Discrepancy (MMD) can take advantage of the kernel trick, which allows us to apply it not only to vectors, but strings, sequences, graphs, and other common structured data types arising in molecular biology. Results: We study the practical feasibility of an MMDbased test on three central data integration tasks: Testing crossplatform comparability of microarray data, cancer diagnosis, and datacontent based schema matching for two different protein function classification schemas. In all of these experiments, including highdimensional ones, MMD is very accurate in finding samples that were generated from the same distribution, and outperforms its best competitors. Conclusions: We have defined a novel statistical test of whether two samples are from the same distribution, compatible with both multivariate and structured data, that is fast, easy to implement, and works well, as confirmed by our experiments.
Cyclic pattern kernels for Predictive graph mining
, 2004
"... With applications in biology, the worldwide web, and several other areas, mining of graphstructured objects has received significant interest recently. One of the major research directions in this field is concerned with predictive data mining in graph databases where each instance is represented ..."
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Cited by 73 (2 self)
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With applications in biology, the worldwide web, and several other areas, mining of graphstructured objects has received significant interest recently. One of the major research directions in this field is concerned with predictive data mining in graph databases where each instance is represented by a graph. Some of the proposed approaches for this task rely on the excellent classification performance of support vector machines. To control the computational cost of these approaches, the underlying kernel functions are based on frequent patterns. In contrast to these approaches, we propose a kernel function based on a natural set of cyclic and tree patterns independent of their frequency, and discuss its computational aspects. To practically demonstrate the effectiveness of our approach, we use the popular NCIHIV molecule dataset. Our experimental results show that cyclic pattern kernels can be computed quickly and offer predictive performance superior to recent graph kernels based on frequent patterns.
Kernels and Distances for Structured Data
 Machine Learning
, 2004
"... This paper brings together two strands of machine learning of increasing importance: kernel methods and highly structured data. We propose a general method for constructing a kernel following the syntactic structure of the data, as defined by its type signature in a higherorder logic. Our main theo ..."
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Cited by 66 (3 self)
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This paper brings together two strands of machine learning of increasing importance: kernel methods and highly structured data. We propose a general method for constructing a kernel following the syntactic structure of the data, as defined by its type signature in a higherorder logic. Our main theoretical result is the positive definiteness of any kernel thus defined. We report encouraging experimental results on a range of realworld datasets. By converting our kernel to a distance pseudometric for 1nearest neighbour, we were able to improve the best accuracy from the literature on the Diterpene dataset by more than 10%.
ShortestPath Kernels on Graphs
 In Proceedings of the 2005 International Conference on Data Mining
, 2005
"... Data mining algorithms are facing the challenge to deal with an increasing number of complex objects. For graph data, a whole toolbox of data mining algorithms becomes available by defining a kernel function on instances of graphs. Graph kernels based on walks, subtrees and cycles in graphs have bee ..."
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Cited by 62 (5 self)
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Data mining algorithms are facing the challenge to deal with an increasing number of complex objects. For graph data, a whole toolbox of data mining algorithms becomes available by defining a kernel function on instances of graphs. Graph kernels based on walks, subtrees and cycles in graphs have been proposed so far. As a general problem, these kernels are either computationally expensive or limited in their expressiveness. We try to overcome this problem by defining expressive graph kernels which are based on paths. As the computation of all paths and longest paths in a graph is NPhard, we propose graph kernels based on shortest paths. These kernels are computable in polynomial time, retain expressivity and are still positive definite. In experiments on classification of graph models of proteins, our shortestpath kernels show significantly higher classification accuracy than walkbased kernels. 1
Graph Kernels for Chemical Informatics
, 2005
"... Increased availability of large repositories of chemical compounds is creating new challenges and opportunities for the application of machine learning methods to problems in computational chemistry and chemical informatics. Because chemical compounds are often represented by the graph of their cova ..."
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Cited by 59 (7 self)
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Increased availability of large repositories of chemical compounds is creating new challenges and opportunities for the application of machine learning methods to problems in computational chemistry and chemical informatics. Because chemical compounds are often represented by the graph of their covalent bonds, machine learning methods in this domain must be capable of processing graphical structures with variable size. Here we first briefly review the literature on graph kernels and then introduce three new kernels (Tanimoto, MinMax, Hybrid) based on the idea of molecular fingerprints and counting labeled paths of depth up to d using depthfirst search from each possible vertex. The kernels are applied to three classification problems to predict mutagenicity, toxicity, and anticancer activity on three publicly available data sets. The kernels achieve performances at least comparable, and most often superior, to those previously reported in the literature reaching accuracies of 91.5 % on the Mutag dataset, 6567 % on the PTC (Predictive Toxicology Challenge) dataset, and 72 % on the NCI (National Cancer Institute) dataset. Properties and tradeoffs of these kernels, as well as other proposed kernels that leverage 1D or 3D representations of molecules, are briefly discussed.
Efficient graphlet kernels for large graph comparison
, 2009
"... Stateoftheart 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 graphlets, i.e., subgraphs with k nodes where k ∈ {3, 4, 5}. Exhaustive enumeration of all graphlets being prohibitively expensive, we i ..."
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Cited by 54 (10 self)
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Stateoftheart 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 graphlets, i.e., subgraphs with k nodes where k ∈ {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.