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

Quantum kernels for unattributed graphs using discrete-time quantum walks

In this paper, we develop a new family of graph kernels where the graph structure is probed by means of a discrete-time quantum walk. Given a pair of graphs, we let a quantum walk evolve on each graph and compute a density matrix with each walk. With the density matrices for the pair of graphs to hand, the kernel between the graphs is defined as the negative exponential of the quantum Jensen–Shannon divergence between their density matrices. In order to cope with large graph structures, we propose to construct a sparser version of the original graphs using the simplification method introduced in Qiu and Hancock (2007). To this end, we compute the minimum spanning tree over the commute time matrix of a graph. This spanning tree representation minimizes the number of edges of the original graph while preserving most of its structural information. The kernel between two graphs is then computed on their respective minimum spanning trees. We evaluate the performance of the proposed kernels on several standard graph datasets and we demonstrate their effectiveness and efficiency

A quantum Jensen-Shannon graph kernel for unattributed graphs

In this paper, we use the quantum Jensen-Shannon divergence as a means of measuring the information theoretic dissimilarity of graphs and thus develop a novel graph kernel. In quantum mechanics, the quantum Jensen-Shannon divergence can be used to measure the dissimilarity of quantum systems specified in terms of their density matrices. We commence by computing the density matrix associated with a continuous-time quantum walk over each graph being compared. In particular, we adopt the closed form solution of the density matrix introduced in Rossi et al. (2013) [27,28] to reduce the computational complexity and to avoid the cumbersome task of simulating the quantum walk evolution explicitly. Next, we compare the mixed states represented by the density matrices using the quantum Jensen-Shannon divergence. With the quantum states for a pair of graphs described by their density matrices to hand, the quantum graph kernel between the pair of graphs is defined using the quantum Jensen-Shannon divergence between the graph density matrices. We evaluate the performance of our kernel on several standard graph datasets from both bioinformatics and computer vision. The experimental results demonstrate the effectiveness of the proposed quantum graph kernel

A novel entropy-based graph signature from the average mixing matrix

In this paper, we propose a novel entropic signature for graphs, where we probe the graphs by means of continuous-time quantum walks. More precisely, we characterise the structure of a graph through its average mixing matrix. The average mixing matrix is a doubly-stochastic matrix that encapsulates the time-averaged behaviour of a continuous-time quantum walk on the graph, i.e., the ij-th element of the average mixing matrix represents the time-averaged transition probability of a continuous-time quantum walk from the vertex vi to the vertex vj. With this matrix to hand, we can associate a probability distribution with each vertex of the graph. We define a novel entropic signature by concatenating the average Shannon entropy of these probability distributions with their Jensen-Shannon divergence. We show that this new entropic measure can encaspulate the rich structural information of the graphs, thus allowing to discriminate between different structures. We explore the proposed entropic measure on several graph datasets abstracted from bioinformatics databases and we compare it with alternative entropic signatures in the literature. The experimental results demonstrate the effectiveness and efficiency of our method

An aligned subtree kernel for weighted graphs

In this paper, we develop a new entropic matching kernel for weighted graphs by aligning depth-based representations. We demonstrate that this kernel can be seen as an aligned subtree kernel that incorporates explicit subtree correspondences, and thus addresses the drawback of neglecting the relative locations between substructures that arises in the R-convolution kernels. Experiments on standard datasets demonstrate that our kernel can easily outperform state-of-the-art graph kernels in terms of classification accuracy

Fast depth-based subgraph kernels for unattributed graphs

In this paper, we investigate two fast subgraph kernels based on a depth-based representation of graph-structure. Both methods gauge depth information through a family of K-layer expansion subgraphs rooted at a vertex [1]. The first method commences by computing a centroid-based complexity trace for each graph, using a depth-based representation rooted at the centroid vertex that has minimum shortest path length variance to the remaining vertices [2]. This subgraph kernel is computed by measuring the Jensen-Shannon divergence between centroid-based complexity entropy traces. The second method, on the other hand, computes a depth-based representation around each vertex in turn. The corresponding subgraph kernel is computed using isomorphisms tests to compare the depth-based representation rooted at each vertex in turn. For graphs with n vertices, the time complexities for the two new kernels are O(n 2) and O(n 3), in contrast to O(n 6) for the classic Gärtner graph kernel [3]. Key to achieving this efficiency is that we compute the required Shannon entropy of the random walk for our kernels with O(n 2) operations. This computational strategy enables our subgraph kernels to easily scale up to graphs of reasonably large sizes and thus overcome the size limits arising in state-of-the-art graph kernels. Experiments on standard bioinformatics and computer vision graph datasets demonstrate the effectiveness and efficiency of our new subgraph kernels

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

Complex Networks from Classical to Quantum

Recent progress in applying complex network theory to problems in quantum information has resulted in a beneficial crossover. Complex network methods have successfully been applied to transport and entanglement models while information physics is setting the stage for a theory of complex systems with quantum information-inspired methods. Novel quantum induced effects have been predicted in random graphs---where edges represent entangled links---and quantum computer algorithms have been proposed to offer enhancement for several network problems. Here we review the results at the cutting edge, pinpointing the similarities and the differences found at the intersection of these two fields.Comment: 12 pages, 4 figures, REVTeX 4-1, accepted versio