3,166 research outputs found
A Quantum-inspired Similarity Measure for the Analysis of Complete Weighted Graphs
We develop a novel method for measuring the similarity between complete weighted graphs, which are probed by means of discrete-time quantum walks. Directly probing complete graphs using discrete-time quantum walks is intractable due to the cost of simulating the quantum walk. We overcome this problem by extracting a commute-time minimum spanning tree from the complete weighted graph. The spanning tree is probed by a discrete time quantum walk which is initialised using a weighted version of the Perron-Frobenius operator. This naturally encapsulates the edge weight information for the spanning tree extracted from the original graph. For each pair of complete weighted graphs to be compared, we simulate a discrete-time quantum walk on each of the corresponding commute time minimum spanning trees, and then compute the associated density matrices for the quantum walks. The probability of the walk visiting each edge of the spanning tree is given by the diagonal elements of the density matrices. The similarity between each pair of graphs is then computed using either a) the inner product or b) the negative exponential of the Jensen-Shannon divergence between the probability distributions. We show that in both cases the resulting similarity measure is positive definite and therefore corresponds to a kernel on the graphs. We perform a series of experiments on publicly available graph datasets from a variety of different domains, together with time-varying financial networks extracted from data for the New York Stock Exchange. Our experiments demonstrate the effectiveness of the proposed similarity measures
The Physics of Communicability in Complex Networks
A fundamental problem in the study of complex networks is to provide
quantitative measures of correlation and information flow between different
parts of a system. To this end, several notions of communicability have been
introduced and applied to a wide variety of real-world networks in recent
years. Several such communicability functions are reviewed in this paper. It is
emphasized that communication and correlation in networks can take place
through many more routes than the shortest paths, a fact that may not have been
sufficiently appreciated in previously proposed correlation measures. In
contrast to these, the communicability measures reviewed in this paper are
defined by taking into account all possible routes between two nodes, assigning
smaller weights to longer ones. This point of view naturally leads to the
definition of communicability in terms of matrix functions, such as the
exponential, resolvent, and hyperbolic functions, in which the matrix argument
is either the adjacency matrix or the graph Laplacian associated with the
network. Considerable insight on communicability can be gained by modeling a
network as a system of oscillators and deriving physical interpretations, both
classical and quantum-mechanical, of various communicability functions.
Applications of communicability measures to the analysis of complex systems are
illustrated on a variety of biological, physical and social networks. The last
part of the paper is devoted to a review of the notion of locality in complex
networks and to computational aspects that by exploiting sparsity can greatly
reduce the computational efforts for the calculation of communicability
functions for large networks.Comment: Review Article. 90 pages, 14 figures. Contents: Introduction;
Communicability in Networks; Physical Analogies; Comparing Communicability
Functions; Communicability and the Analysis of Networks; Communicability and
Localization in Complex Networks; Computability of Communicability Functions;
Conclusions and Prespective
Prediction of Atomization Energy Using Graph Kernel and Active Learning
Data-driven prediction of molecular properties presents unique challenges to
the design of machine learning methods concerning data
structure/dimensionality, symmetry adaption, and confidence management. In this
paper, we present a kernel-based pipeline that can learn and predict the
atomization energy of molecules with high accuracy. The framework employs
Gaussian process regression to perform predictions based on the similarity
between molecules, which is computed using the marginalized graph kernel. To
apply the marginalized graph kernel, a spatial adjacency rule is first employed
to convert molecules into graphs whose vertices and edges are labeled by
elements and interatomic distances, respectively. We then derive formulas for
the efficient evaluation of the kernel. Specific functional components for the
marginalized graph kernel are proposed, while the effect of the associated
hyperparameters on accuracy and predictive confidence are examined. We show
that the graph kernel is particularly suitable for predicting extensive
properties because its convolutional structure coincides with that of the
covariance formula between sums of random variables. Using an active learning
procedure, we demonstrate that the proposed method can achieve a mean absolute
error of 0.62 +- 0.01 kcal/mol using as few as 2000 training samples on the QM7
data set
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