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

Adaptive feature selection based on the most informative graph-based features

In this paper, we propose a novel method to adaptively select the most informative and least redundant feature subset, which has strong discriminating power with respect to the target label. Unlike most traditional methods using vectorial features, our proposed approach is based on graph-based features and thus incorporates the relationships between feature samples into the feature selection process. To efficiently encapsulate the main characteristics of the graph-based features, we probe each graph structure using the steady state random walk and compute a probability distribution of the walk visiting the vertices. Furthermore, we propose a new information theoretic criterion to measure the joint relevance of different pairwise feature combinations with respect to the target feature, through the Jensen-Shannon divergence measure between the probability distributions from the random walk on different graphs. By solving a quadratic programming problem, we use the new measure to automatically locate the subset of the most informative features, that have both low redundancy and strong discriminating power. Unlike most existing state-of-the-art feature selection methods, the proposed information theoretic feature selection method can accommodate both continuous and discrete target features. Experiments on the problem of P2P lending platforms in China demonstrate the effectiveness of the proposed method

Graph Convolutional Neural Networks based on Quantum Vertex Saliency

This paper proposes a new Quantum Spatial Graph Convolutional Neural Network (QSGCNN) model that can directly learn a classification function for graphs of arbitrary sizes. Unlike state-of-the-art Graph Convolutional Neural Network (GCNN) models, the proposed QSGCNN model incorporates the process of identifying transitive aligned vertices between graphs, and transforms arbitrary sized graphs into fixed-sized aligned vertex grid structures. In order to learn representative graph characteristics, a new quantum spatial graph convolution is proposed and employed to extract multi-scale vertex features, in terms of quantum information propagation between grid vertices of each graph. Since the quantum spatial convolution preserves the grid structures of the input vertices (i.e., the convolution layer does not change the original spatial sequence of vertices), the proposed QSGCNN model allows to directly employ the traditional convolutional neural network architecture to further learn from the global graph topology, providing an end-to-end deep learning architecture that integrates the graph representation and learning in the quantum spatial graph convolution layer and the traditional convolutional layer for graph classifications. We demonstrate the effectiveness of the proposed QSGCNN model in relation to existing state-of-the-art methods. The proposed QSGCNN model addresses the shortcomings of information loss and imprecise information representation arising in existing GCN models associated with the use of SortPooling or SumPooling layers. Experiments on benchmark graph classification datasets demonstrate the effectiveness of the proposed QSGCNN model