Learning what matters - Sampling interesting patterns

In the field of exploratory data mining, local structure in data can be described by patterns and discovered by mining algorithms. Although many solutions have been proposed to address the redundancy problems in pattern mining, most of them either provide succinct pattern sets or take the interests of the user into account-but not both. Consequently, the analyst has to invest substantial effort in identifying those patterns that are relevant to her specific interests and goals. To address this problem, we propose a novel approach that combines pattern sampling with interactive data mining. In particular, we introduce the LetSIP algorithm, which builds upon recent advances in 1) weighted sampling in SAT and 2) learning to rank in interactive pattern mining. Specifically, it exploits user feedback to directly learn the parameters of the sampling distribution that represents the user's interests. We compare the performance of the proposed algorithm to the state-of-the-art in interactive pattern mining by emulating the interests of a user. The resulting system allows efficient and interleaved learning and sampling, thus user-specific anytime data exploration. Finally, LetSIP demonstrates favourable trade-offs concerning both quality-diversity and exploitation-exploration when compared to existing methods.Comment: PAKDD 2017, extended versio

Conserving Approximations in Time-Dependent Density Functional Theory

In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach to many-body perturbation theory (MBPT) as developed during the sixties and later expanded by us in the mid nineties. Due to this feature the resulting response functions obey a large number of conservation laws such as particle and momentum conservation and sum rules. The quality of the obtained results is governed by the physical processes built in through MBPT but also by the choice of variational expressions. We here present several conserving response functions of different sophistication to be used in the calculation of the optical response of solids and nano-scale systems.Comment: 11 pages, 4 figures, revised versio

On the compatibility of causality and symmetry (Comments on "Analysis of causality in time-dependent density functional theory")

It is argued that there exists the only one inverse of the linear response function $\chi$, i.e. $\chi^{-1}$, which depends symmetrically of its spatial-times variables, see M.K. Harbola, and A. Banerjee, Phys. Rev. A {\bf 60}, 5101 (1999). Some brief comments on this consideration are presented. We show instead, that it is possible to construct the causal inverse also. At the same time we confirm the main statement of M.K. Harbola and A. Banerjee that in fact there is no contradiction between the symmetry and causality.Comment: 4 pages, LaTe

Kadanoff-Baym approach to time-dependent quantum transport in AC and DC fields

We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different conserving many-body approximations for the self-energy. Our formulation incorporates basic conservation laws, such as particle conservation, and includes both initial correlations and initial embedding effects, without restrictions on the time-dependence of the external driving field. We present results for the time-dependent density, current and dipole moment for a correlated tight binding chain connected to one-dimensional non-interacting leads exposed to DC and AC biases of various forms. We find that the self-consistent 2B and GW approximations are in extremely good agreement with each other at all times, for the long-range interactions that we consider. In the DC case we show that the oscillations in the transients can be understood from interchain and lead-chain transitions in the system and find that the dominant frequency corresponds to the HOMO-LUMO transition of the central wire. For AC biases with odd inversion symmetry odd harmonics to high harmonic order in the driving frequency are observed in the dipole moment, whereas for asymmetric applied bias also even harmonics have considerable intensity. In both cases we find that the HOMO-LUMO transition strongly mixes with the harmonics leading to harmonic peaks with enhanced intensity at the HOMO-LUMO transition energy.Comment: 16 pages, 9 figures. Submitted at "Progress in Nonequilibrium Green's Functions IV" conferenc

Yet another surprise in the problem of classical diamagnetism

The well known Bohr-van Leeuwen Theorem states that the orbital diamagnetism of classical charged particles is identically zero in equilibrium. However, results based on real space-time approach using the classical Langevin equation predicts non-zero diamagnetism for classical unbounded (finite or infinite) systems. Here we show that the recently discovered Fluctuation Theorems, namely, the Jarzynski Equality or the Crooks Fluctuation Theorem surprisingly predict a free energy that depends on magnetic field as well as on the friction coefficient, in outright contradiction to the canonical equilibrium results. However, in the cases where the Langevin approach is consistent with the equilibrium results, the Fluctuation Theorems lead to results in conformity with equilibrium statistical mechanics. The latter is demonstrated analytically through a simple example that has been discussed recently.Comment: 6 pages, 6 figure

Design and characterization of SiON integrated optics components for optical coherence tomography

Optical coherence tomography (OCT) is a technique for high resolution imaging of biological tissues with a depth range of a few millimeters. OCT is based on interferometry to enable depth ranging. Currently, optical components for OCT are rather bulky and expensive; the use of integrated optical circuits presents a great opportunity to reduce costs and enhance system functionality and performance. We present the design and characterization of SiON-based integrated optics waveguides, splitters, couplers and interferometers for OCT operating at a wavelength of 1.3 um

Correlation effects in bistability at the nanoscale: steady state and beyond

The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximation. The system is driven out of equilibrium by an external bias and the non-equilibrium properties are determined by real-time propagation using both time-dependent density functional theory (TDDFT) and many-body perturbation theory (MBPT). In TDDFT the exchange-correlation effects are described within a recently proposed adiabatic local density approximation (ALDA). In MBPT the electron-electron interaction is incorporated in a many-body self-energy which is then approximated at the Hartree-Fock (HF), second-Born (2B) and GW level. Assuming the existence of a steady-state and solving directly the steady-state equations we find multiple solutions in the HF approximation and within the ALDA. In these cases we investigate if and how these solutions can be reached through time evolution and how to reversibly switch between them. We further show that for the same cases the inclusion of dynamical correlation effects suppresses bistability.Comment: 13 pages, 12 figure

The Influence of Pregnancy on the Recurrence of Cutaneous Malignant Melanoma in Women

Objective. The aim of this study was to determine whether pregnancy increases the recurrence risk of cutaneous malignant melanoma (CMM) in women with a history of stage I CMM. Methods. The electronic medical databases of Medline and Embase were explored. All 1084 obtained articles were screened on title and abstract using predetermined inclusion and exclusion criteria. A critical appraisal of relevance and validity was conducted on the remaining full text available articles. Results. Two studies were selected. Both studies revealed no significant difference in disease-free survival between women with stage I CMM and the control population. Conclusion. Pregnancy does not increase the recurrence risk of CMM in women with a history of stage I CMM

Total energies from variational functionals of the Green function and the renormalized four-point vertex

We derive variational expressions for the grand potential or action in terms of the many-body Green function $G$ which describes the propagation of particles and the renormalized four-point vertex $\Gamma$ which describes the scattering of two particles in many-body systems. The main ingredient of the variational functionals is a term we denote as the $\Xi$-functional which plays a role analogously to the usual $\Phi$-functional studied by Baym (G.Baym, Phys.Rev. 127, 1391 (1962)) in connection with the conservation laws in many-body systems. We show that any $\Xi$-derivable theory is also $\Phi$-derivable and therefore respects the conservation laws. We further set up a computational scheme to obtain accurate total energies from our variational functionals without having to solve computationally expensive sets of self-consistent equations. The input of the functional is an approximate Green function $\tilde{G}$ and an approximate four-point vertex $\tilde{\Gamma}$ obtained at a relatively low computational cost. The variational property of the functional guarantees that the error in the total energy is only of second order in deviations of the input Green function and vertex from the self-consistent ones that make the functional stationary. The functionals that we will consider for practical applications correspond to infinite order summations of ladder and exchange diagrams and are therefore particularly suited for applications to highly correlated systems. Their practical evaluation is discussed in detail.Comment: 21 pages, 10 figures. Physical Review B (accepted