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

Identification of functionally related enzymes by learning-to-rank methods

Enzyme sequences and structures are routinely used in the biological sciences as queries to search for functionally related enzymes in online databases. To this end, one usually departs from some notion of similarity, comparing two enzymes by looking for correspondences in their sequences, structures or surfaces. For a given query, the search operation results in a ranking of the enzymes in the database, from very similar to dissimilar enzymes, while information about the biological function of annotated database enzymes is ignored. In this work we show that rankings of that kind can be substantially improved by applying kernel-based learning algorithms. This approach enables the detection of statistical dependencies between similarities of the active cleft and the biological function of annotated enzymes. This is in contrast to search-based approaches, which do not take annotated training data into account. Similarity measures based on the active cleft are known to outperform sequence-based or structure-based measures under certain conditions. We consider the Enzyme Commission (EC) classification hierarchy for obtaining annotated enzymes during the training phase. The results of a set of sizeable experiments indicate a consistent and significant improvement for a set of similarity measures that exploit information about small cavities in the surface of enzymes

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

kLog: A Language for Logical and Relational Learning with Kernels

We introduce kLog, a novel approach to statistical relational learning. Unlike standard approaches, kLog does not represent a probability distribution directly. It is rather a language to perform kernel-based learning on expressive logical and relational representations. kLog allows users to specify learning problems declaratively. It builds on simple but powerful concepts: learning from interpretations, entity/relationship data modeling, logic programming, and deductive databases. Access by the kernel to the rich representation is mediated by a technique we call graphicalization: the relational representation is first transformed into a graph --- in particular, a grounded entity/relationship diagram. Subsequently, a choice of graph kernel defines the feature space. kLog supports mixed numerical and symbolic data, as well as background knowledge in the form of Prolog or Datalog programs as in inductive logic programming systems. The kLog framework can be applied to tackle the same range of tasks that has made statistical relational learning so popular, including classification, regression, multitask learning, and collective classification. We also report about empirical comparisons, showing that kLog can be either more accurate, or much faster at the same level of accuracy, than Tilde and Alchemy. kLog is GPLv3 licensed and is available at http://klog.dinfo.unifi.it along with tutorials

Efficient Regularized Least-Squares Algorithms for Conditional Ranking on Relational Data

In domains like bioinformatics, information retrieval and social network analysis, one can find learning tasks where the goal consists of inferring a ranking of objects, conditioned on a particular target object. We present a general kernel framework for learning conditional rankings from various types of relational data, where rankings can be conditioned on unseen data objects. We propose efficient algorithms for conditional ranking by optimizing squared regression and ranking loss functions. We show theoretically, that learning with the ranking loss is likely to generalize better than with the regression loss. Further, we prove that symmetry or reciprocity properties of relations can be efficiently enforced in the learned models. Experiments on synthetic and real-world data illustrate that the proposed methods deliver state-of-the-art performance in terms of predictive power and computational efficiency. Moreover, we also show empirically that incorporating symmetry or reciprocity properties can improve the generalization performance

A kernel-based framework for learning graded relations from data

Driven by a large number of potential applications in areas like bioinformatics, information retrieval and social network analysis, the problem setting of inferring relations between pairs of data objects has recently been investigated quite intensively in the machine learning community. To this end, current approaches typically consider datasets containing crisp relations, so that standard classification methods can be adopted. However, relations between objects like similarities and preferences are often expressed in a graded manner in real-world applications. A general kernel-based framework for learning relations from data is introduced here. It extends existing approaches because both crisp and graded relations are considered, and it unifies existing approaches because different types of graded relations can be modeled, including symmetric and reciprocal relations. This framework establishes important links between recent developments in fuzzy set theory and machine learning. Its usefulness is demonstrated through various experiments on synthetic and real-world data.Comment: This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessibl

A simple yet effective baseline for non-attributed graph classification

Graphs are complex objects that do not lend themselves easily to typical learning tasks. Recently, a range of approaches based on graph kernels or graph neural networks have been developed for graph classification and for representation learning on graphs in general. As the developed methodologies become more sophisticated, it is important to understand which components of the increasingly complex methods are necessary or most effective. As a first step, we develop a simple yet meaningful graph representation, and explore its effectiveness in graph classification. We test our baseline representation for the graph classification task on a range of graph datasets. Interestingly, this simple representation achieves similar performance as the state-of-the-art graph kernels and graph neural networks for non-attributed graph classification. Its performance on classifying attributed graphs is slightly weaker as it does not incorporate attributes. However, given its simplicity and efficiency, we believe that it still serves as an effective baseline for attributed graph classification. Our graph representation is efficient (linear-time) to compute. We also provide a simple connection with the graph neural networks. Note that these observations are only for the task of graph classification while existing methods are often designed for a broader scope including node embedding and link prediction. The results are also likely biased due to the limited amount of benchmark datasets available. Nevertheless, the good performance of our simple baseline calls for the development of new, more comprehensive benchmark datasets so as to better evaluate and analyze different graph learning methods. Furthermore, given the computational efficiency of our graph summary, we believe that it is a good candidate as a baseline method for future graph classification (or even other graph learning) studies.Comment: 13 pages. Shorter version appears at 2019 ICLR Workshop: Representation Learning on Graphs and Manifolds. arXiv admin note: text overlap with arXiv:1810.00826 by other author

A Comparative Study of Pairwise Learning Methods based on Kernel Ridge Regression

Many machine learning problems can be formulated as predicting labels for a pair of objects. Problems of that kind are often referred to as pairwise learning, dyadic prediction or network inference problems. During the last decade kernel methods have played a dominant role in pairwise learning. They still obtain a state-of-the-art predictive performance, but a theoretical analysis of their behavior has been underexplored in the machine learning literature. In this work we review and unify existing kernel-based algorithms that are commonly used in different pairwise learning settings, ranging from matrix filtering to zero-shot learning. To this end, we focus on closed-form efficient instantiations of Kronecker kernel ridge regression. We show that independent task kernel ridge regression, two-step kernel ridge regression and a linear matrix filter arise naturally as a special case of Kronecker kernel ridge regression, implying that all these methods implicitly minimize a squared loss. In addition, we analyze universality, consistency and spectral filtering properties. Our theoretical results provide valuable insights in assessing the advantages and limitations of existing pairwise learning methods.Comment: arXiv admin note: text overlap with arXiv:1606.0427