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.

Node centrality for continuous-time quantum walks

The study of complex networks has recently attracted increasing interest because of the large variety of systems that can be modeled using graphs. A fundamental operation in the analysis of complex networks is that of measuring the centrality of a vertex. In this paper, we propose to measure vertex centrality using a continuous-time quantum walk. More specifically, we relate the importance of a vertex to the influence that its initial phase has on the interference patterns that emerge during the quantum walk evolution. To this end, we make use of the quantum Jensen-Shannon divergence between two suitably defined quantum states. We investigate how the importance varies as we change the initial state of the walk and the Hamiltonian of the system. We find that, for a suitable combination of the two, the importance of a vertex is almost linearly correlated with its degree. Finally, we evaluate the proposed measure on two commonly used networks. © 2014 Springer-Verlag Berlin Heidelberg.

Transitive state alignment for the quantum jensen-shannon kernel

Kernel methods provide a convenient way to apply a wide range of learning techniques to complex and structured data by shifting the representational problem from one of finding an embedding of the data to that of defining a positive semidefinite kernel. One problem with the most widely used kernels is that they neglect the locational information within the structures, resulting in less discrimination. Correspondence-based kernels, on the other hand, are in general more discriminating, at the cost of sacrificing positive-definiteness due to their inability to guarantee transitivity of the correspondences between multiple graphs. In this paper we generalize a recent structural kernel based on the Jensen-Shannon divergence between quantum walks over the structures by introducing a novel alignment step which rather than permuting the nodes of the structures, aligns the quantum states of their walks. This results in a novel kernel that maintains localization within the structures, but still guarantees positive definiteness. Experimental evaluation validates the effectiveness of the kernel for several structural classification tasks. © 2014 Springer-Verlag Berlin Heidelberg.

A quantum Jensen-Shannon graph kernel using the continuous-time quantum walk

In this paper, we use the quantum Jensen-Shannon divergence as a means to establish the similarity between a pair of graphs and to develop a novel graph kernel. In quantum theory, the quantum Jensen-Shannon divergence is defined as a distance measure between quantum states. In order to compute the quantum Jensen-Shannon divergence between a pair of graphs, we first need to associate a density operator with each of them. Hence, we decide to simulate the evolution of a continuous-time quantum walk on each graph and we propose a way to associate a suitable quantum state with it. With the density operator of this quantum state to hand, the graph kernel is defined as a function of the quantum Jensen-Shannon divergence between the graph density operators. We evaluate the performance of our kernel on several standard graph datasets from bioinformatics. We use the Principle Component Analysis (PCA) on the kernel matrix to embed the graphs into a feature space for classification. The experimental results demonstrate the effectiveness of the proposed approach. © 2013 Springer-Verlag.

A continuous-time quantum walk kernel for unattributed graphs

Kernel methods provide a way to apply a wide range of learning techniques to complex and structured data by shifting the representational problem from one of finding an embedding of the data to that of defining a positive semidefinite kernel. In this paper, we propose a novel kernel on unattributed graphs where the structure is characterized through the evolution of a continuous-time quantum walk. More precisely, given a pair of graphs, we create a derived structure whose degree of symmetry is maximum when the original graphs are isomorphic. With this new graph to hand, we compute the density operators of the quantum systems representing the evolutions of two suitably defined quantum walks. Finally, we define the kernel between the two original graphs as the quantum Jensen-Shannon divergence between these two density operators. The experimental evaluation shows the effectiveness of the proposed approach. © 2013 Springer-Verlag.

Attributed graph similarity from the quantum Jensen-Shannon divergence

One of the most fundamental problem that we face in the graph domain is that of establishing the similarity, or alternatively the distance, between graphs. In this paper, we address the problem of measuring the similarity between attributed graphs. In particular, we propose a novel way to measure the similarity through the evolution of a continuous-time quantum walk. Given a pair of graphs, we create a derived structure whose degree of symmetry is maximum when the original graphs are isomorphic, and where a subset of the edges is labeled with the similarity between the respective nodes. With this compositional structure to hand, we compute the density operators of the quantum systems representing the evolution of two suitably defined quantum walks. We define the similarity between the two original graphs as the quantum Jensen-Shannon divergence between these two density operators, and then we show how to build a novel kernel on attributed graphs based on the proposed similarity measure. We perform an extensive experimental evaluation both on synthetic and real-world data, which shows the effectiveness the proposed approach. © 2013 Springer-Verlag.

Manifold learning and the quantum Jensen-Shannon divergence kernel

The quantum Jensen-Shannon divergence kernel [1] was recently introduced in the context of unattributed graphs where it was shown to outperform several commonly used alternatives. In this paper, we study the separability properties of this kernel and we propose a way to compute a low-dimensional kernel embedding where the separation of the different classes is enhanced. The idea stems from the observation that the multidimensional scaling embeddings on this kernel show a strong horseshoe shape distribution, a pattern which is known to arise when long range distances are not estimated accurately. Here we propose to use Isomap to embed the graphs using only local distance information onto a new vectorial space with a higher class separability. The experimental evaluation shows the effectiveness of the proposed approach. © 2013 Springer-Verlag.

Approximate axial symmetries from continuous time quantum walks

The analysis of complex networks is usually based on key properties such as small-worldness and vertex degree distribution. The presence of symmetric motifs on the other hand has been related to redundancy and thus robustness of the networks. In this paper we propose a method for detecting approximate axial symmetries in networks. For each pair of nodes, we define a continuous-time quantum walk which is evolved through time. By measuring the probability that the quantum walker to visits each node of the network in this time frame, we are able to determine whether the two vertices are symmetrical with respect to any axis of the graph. Moreover, we show that we are able to successfully detect approximate axial symmetries too. We show the efficacy of our approach by analysing both synthetic and real-world data. © 2012 Springer-Verlag Berlin Heidelberg.

Quantum transition state theory and solving a first order master equation for complex reactions numerically

The field of chemical kinetics is an exciting and active field. The prevailing theories make a number of simplifying assumptions that do not always hold in actual cases. Another current problem concerns a development of efficient numerical algorithms for solving the master equations that arise in the description of complex reactions. The objective of the present work is to furnish a completely general and exact theory of reaction rates, in a form reminiscent of transition state theory, valid for all fluid phases and also to develop a computer program that can solve complex reactions by finding the concentrations of all participating substances as a function of time. To do so, the full quantum scattering theory is used for deriving the exact rate law, and then the resulting cumulative reaction probability is put into several equivalent forms that take into account all relativistic effects if applicable, including one that is strongly reminiscent of transition state theory, but includes corrections from scattering theory. Then two programs, one for solving complex reactions, the other for solving first order linear kinetic master equations to solve them, have been developed and tested for simple applications.

Nonlinear quantum transport in low-dimensional electronic devices

The study of transport processes in low-dimensional semiconductors requires a rigorous quantum mechanical treatment. However, a full-fledged quantum transport theory of electrons (or holes) in semiconductors of small scale, applicable in the presence of external fields of arbitrary strength, is still not available. In the literature, different approaches have been proposed, including: (a) the semiclassical Boltzmann equation, (b) perturbation theory based on Keldysh's Green functions, and (c) the Quantum Boltzmann Equation (QBE), previously derived by Van Vliet and coworkers, applicable in the realm of Kubo's Linear Response Theory (LRT). In the present work, we follow the method originally proposed by Van Vliet in LRT. The Hamiltonian in this approach is of the form: H = H°(E, B) + λV, where H0 contains the externally applied fields, and λV includes many-body interactions. This Hamiltonian differs from the LRT Hamiltonian, H = H° - AF(t) + λV, which contains the external field in the field-response part, -AF(t). For the nonlinear problem, the eigenfunctions of the system Hamiltonian, H°(E, B) , include the external fields without any limitation on strength. In Part A of this dissertation, both the diagonal and nondiagonal Master equations are obtained after applying projection operators to the von Neumann equation for the density operator in the interaction picture, and taking the Van Hove limit, (λ → 0 , t → ∞ , so that (λ2 t)n remains finite). Similarly, the many-body current operator J is obtained from the Heisenberg equation of motion. In Part B, the Quantum Boltzmann Equation is obtained in the occupation-number representation for an electron gas, interacting with phonons or impurities. On the one-body level, the current operator obtained in Part A leads to the Generalized Calecki current for electric and magnetic fields of arbitrary strength. Furthermore, in this part, the LRT results for the current and conductance are recovered in the limit of small electric fields. In Part C, we apply the above results to the study of both linear and nonlinear longitudinal magneto-conductance in quasi one-dimensional quantum wires (1D QW). We have thus been able to quantitatively explain the experimental results, recently published by C. Brick, et al., on these novel frontier-type devices.

Spectral graph theory with applications to quantum adiabatic optimization

In this dissertation I draw a connection between quantum adiabatic optimization, spectral graph theory, heat-diffusion, and sub-stochastic processes through the operators that govern these processes and their associated spectra. In particular, we study Hamiltonians which have recently become known as ``stoquastic'' or, equivalently, the generators of sub-stochastic processes. The operators corresponding to these Hamiltonians are of interest in all of the settings mentioned above. I predominantly explore the connection between the spectral gap of an operator, or the difference between the two lowest energies of that operator, and certain equilibrium behavior. In the context of adiabatic optimization, this corresponds to the likelihood of solving the optimization problem of interest. I will provide an instance of an optimization problem that is easy to solve classically, but leaves open the possibility to being difficult adiabatically. Aside from this concrete example, the work in this dissertation is predominantly mathematical and we focus on bounding the spectral gap. Our primary tool for doing this is spectral graph theory, which provides the most natural approach to this task by simply considering Dirichlet eigenvalues of subgraphs of host graphs. I will derive tight bounds for the gap of one-dimensional, hypercube, and general convex subgraphs. The techniques used will also adapt methods recently used by Andrews and Clutterbuck to prove the long-standing ``Fundamental Gap Conjecture''.

Sense-making with Inscriptions in Quantum Mechanics

This document provides supporting materials for a paper submitted for review to the Physics Education Research Conference proceedings in July 2016, "Sense-making with Inscriptions in Quantum Mechanics."

Quantum of Vision

Visual inputs to artificial and biological visual systems are often quantized: cameras accumulate photons from the visual world, and the brain receives action potentials from visual sensory neurons. Collecting more information quanta leads to a longer acquisition time and better performance. In many visual tasks, collecting a small number of quanta is sufficient to solve the task well. The ability to determine the right number of quanta is pivotal in situations where visual information is costly to obtain, such as photon-starved or time-critical environments. In these situations, conventional vision systems that always collect a fixed and large amount of information are infeasible. I develop a framework that judiciously determines the number of information quanta to observe based on the cost of observation and the requirement for accuracy. The framework implements the optimal speed versus accuracy tradeoff when two assumptions are met, namely that the task is fully specified probabilistically and constant over time. I also extend the framework to address scenarios that violate the assumptions. I deploy the framework to three recognition tasks: visual search (where both assumptions are satisfied), scotopic visual recognition (where the model is not specified), and visual discrimination with unknown stimulus onset (where the model is dynamic over time). Scotopic classification experiments suggest that the framework leads to dramatic improvement in photon-efficiency compared to conventional computer vision algorithms. Human psychophysics experiments confirmed that the framework provides a parsimonious and versatile explanation for human behavior under time pressure in both static and dynamic environments.

Quantum phase estimation algorithms

Al contrario dei computer classici, i computer quantistici lavorano tramite le leggi della meccanica quantistica, e pertanto i qubit, ovvero l'unità base di informazione quantistica, possiedono proprietà estremamente interessanti di sovrapposizione ed entanglement. Queste proprietà squisitamente quantistiche sono alla base di innumerevoli algoritmi, i quali sono in molti casi più performanti delle loro controparti classiche. Obiettivo di questo lavoro di tesi è introdurre dal punto di vista teorico la logica computazionale quantistica e di riassumere brevemente una classe di tali algoritmi quantistici, ossia gli algoritmi di Quantum Phase Estimation, il cui scopo è stimare con precisione arbitraria gli autovalori di un dato operatore unitario. Questi algoritmi giocano un ruolo cruciale in vari ambiti della teoria dell'informazione quantistica e pertanto verranno presentati anche i risultati dell'implementazione degli algoritmi discussi sia su un simulatore che su un vero computer quantistico.

Quantum Dots As Biophotonics Tools.

This chapter provides a short review of quantum dots (QDs) physics, applications, and perspectives. The main advantage of QDs over bulk semiconductors is the fact that the size became a control parameter to tailor the optical properties of new materials. Size changes the confinement energy which alters the optical properties of the material, such as absorption, refractive index, and emission bands. Therefore, by using QDs one can make several kinds of optical devices. One of these devices transforms electrons into photons to apply them as active optical components in illumination and displays. Other devices enable the transformation of photons into electrons to produce QDs solar cells or photodetectors. At the biomedical interface, the application of QDs, which is the most important aspect in this book, is based on fluorescence, which essentially transforms photons into photons of different wavelengths. This chapter introduces important parameters for QDs' biophotonic applications such as photostability, excitation and emission profiles, and quantum efficiency. We also present the perspectives for the use of QDs in fluorescence lifetime imaging (FLIM) and Förster resonance energy transfer (FRET), so useful in modern microscopy, and how to take advantage of the usually unwanted blinking effect to perform super-resolution microscopy.