Advanced Methods for Knowledge Discovery from Complex Data

Chapter 4: Predictive Graph Mining with Kernel Methods

Thomas G rtner

Summary. Graphs are a major tool for modeling objects with complex data structures. Devising learning algorithms that are able to handle graph representations is thus a core issue in knowledge discovery with complex data. While a significant amount of recent research has been devoted to inducing functions on the vertices of the graph, we concentrate on the task of inducing a function on the set of graphs. Application areas of such learning algorithms range from computer vision to biology and beyond. Here, we present a number of results on extending kernel methods to complex data, in general, and graph representations, in particular. With the very good performance of kernel methods on data that can easily be embedded in a Euclidean space, kernel methods have the potential to overcome some of the major weaknesses of previous approaches to learning from complex data. In order to apply kernel methods to graph data, we propose two different kernel functions and compare them on a relational reinforcement learning problem and a molecule classification problem.

4.1 Introduction

Graphs are an important tool for modeling complex data in a systematic way. Technically, different types of graphs can be used to model the objects. Conceptually, different aspects of the objects can be modeled by graphs: ( i) Each object is a vertex in a graph modeling the relation between the objects, and ( ii) each object is modeled by a graph. While a significant amount of recent research is devoted to case

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