A nested alignment graph kernel through the dynamic time warping framework

In this paper, we propose a novel nested alignment graph kernel drawing on depth-based complexity traces and the dynamic time warping framework. Specifically, for a pair of graphs, we commence by computing the depth-based complexity traces rooted at the centroid vertices. The resulting kernel for the graphs is defined by measuring the global alignment kernel, which is developed through the dynamic time warping framework, between the complexity traces. We show that the proposed kernel simultaneously considers the local and global graph characteristics in terms of the complexity traces, but also provides richer statistic measures by incorporating the whole spectrum of alignment costs between these traces. Our experiments demonstrate the effectiveness and efficiency of the proposed kernel

A quantum Jensen-Shannon graph kernel using discrete-time quantum walks

In this paper, we develop a new graph kernel by using the quantum Jensen-Shannon divergence and the discrete-time quantum walk. To this end, we commence by performing a discrete-time quantum walk to compute a density matrix over each graph being compared. For a pair of graphs, we compare the mixed quantum states represented by their density matrices using the quantum Jensen-Shannon divergence. With the density matrices for a pair of graphs to hand, the quantum graph kernel between the pair of graphs is defined by exponentiating the negative quantum Jensen-Shannon divergence between the graph density matrices. We evaluate the performance of our kernel on several standard graph datasets, and demonstrate the effectiveness of the new kernel

On the Von Neumann Entropy of Graphs

The von Neumann entropy of a graph is a spectral complexity measure that has recently found applications in complex networks analysis and pattern recognition. Two variants of the von Neumann entropy exist based on the graph Laplacian and normalized graph Laplacian, respectively. Due to its computational complexity, previous works have proposed to approximate the von Neumann entropy, effectively reducing it to the computation of simple node degree statistics. Unfortunately, a number of issues surrounding the von Neumann entropy remain unsolved to date, including the interpretation of this spectral measure in terms of structural patterns, understanding the relation between its two variants, and evaluating the quality of the corresponding approximations. In this paper we aim to answer these questions by first analysing and comparing the quadratic approximations of the two variants and then performing an extensive set of experiments on both synthetic and real-world graphs. We find that 1) the two entropies lead to the emergence of similar structures, but with some significant differences; 2) the correlation between them ranges from weakly positive to strongly negative, depending on the topology of the underlying graph; 3) the quadratic approximations fail to capture the presence of non-trivial structural patterns that seem to influence the value of the exact entropies; 4) the quality of the approximations, as well as which variant of the von Neumann entropy is better approximated, depends on the topology of the underlying graph

An edge-based matching kernel through discrete-time quantum walks

In this paper, we propose a new edge-based matching kernel for graphs by using discrete-time quantum walks. To this end, we commence by transforming a graph into a directed line graph. The reasons of using the line graph structure are twofold. First, for a graph, its directed line graph is a dual representation and each vertex of the line graph represents a corresponding edge in the original graph. Second, we show that the discrete-time quantum walk can be seen as a walk on the line graph and the state space of the walk is the vertex set of the line graph, i.e., the state space of the walk is the edges of the original graph. As a result, the directed line graph provides an elegant way of developing new edge-based matching kernel based on discrete-time quantum walks. For a pair of graphs, we compute the h-layer depth-based representation for each vertex of their directed line graphs by computing entropic signatures (computed from discrete-time quantum walks on the line graphs) on the family of K-layer expansion subgraphs rooted at the vertex, i.e., we compute the depth-based representations for edges of the original graphs through their directed line graphs. Based on the new representations, we define an edge-based matching method for the pair of graphs by aligning the h-layer depth-based representations computed through the directed line graphs. The new edge-based matching kernel is thus computed by counting the number of matched vertices identified by the matching method on the directed line graphs. Experiments on standard graph datasets demonstrate the effectiveness of our new kernel

Designing labeled graph classifiers by exploiting the R\'enyi entropy of the dissimilarity representation

Representing patterns as labeled graphs is becoming increasingly common in the broad field of computational intelligence. Accordingly, a wide repertoire of pattern recognition tools, such as classifiers and knowledge discovery procedures, are nowadays available and tested for various datasets of labeled graphs. However, the design of effective learning procedures operating in the space of labeled graphs is still a challenging problem, especially from the computational complexity viewpoint. In this paper, we present a major improvement of a general-purpose classifier for graphs, which is conceived on an interplay between dissimilarity representation, clustering, information-theoretic techniques, and evolutionary optimization algorithms. The improvement focuses on a specific key subroutine devised to compress the input data. We prove different theorems which are fundamental to the setting of the parameters controlling such a compression operation. We demonstrate the effectiveness of the resulting classifier by benchmarking the developed variants on well-known datasets of labeled graphs, considering as distinct performance indicators the classification accuracy, computing time, and parsimony in terms of structural complexity of the synthesized classification models. The results show state-of-the-art standards in terms of test set accuracy and a considerable speed-up for what concerns the computing time.Comment: Revised versio