Confirmation Sampling for Exact Nearest Neighbor Search

Locality-sensitive hashing (LSH), introduced by Indyk and Motwani in STOC ’98, has been an extremely influential framework for nearest neighbor search in high-dimensional data sets. While theoretical work has focused on the approximate nearest neighbor problem, in practice LSH data structures with suitably chosen parameters are used to solve the exact nearest neighbor problem (with some error probability). Sublinear query time is often possible in practice even for exact nearest neighbor search, intuitively because the nearest neighbor tends to be significantly closer than other data points. However, theory offers little advice on how to choose LSH parameters outside of pre-specified worst-case settings. We introduce the technique of confirmation sampling for solving the exact nearest neighbor problem using LSH. First, we give a general reduction that transforms a sequence of data structures that each find the nearest neighbor with a small, unknown probability, into a data structure that returns the nearest neighbor with probability 1−δ , using as few queries as possible. Second, we present a new query algorithm for the LSH Forest data structure with L trees that is able to return the exact nearest neighbor of a query point within the same time bound as an LSH Forest of Ω(L) trees with internal parameters specifically tuned to the query and data

Next nearest neighbour Ising models on random graphs

This paper develops results for the next nearest neighbour Ising model on random graphs. Besides being an essential ingredient in classic models for frustrated systems, second neighbour interactions interactions arise naturally in several applications such as the colour diversity problem and graphical games. We demonstrate ensembles of random graphs, including regular connectivity graphs, that have a periodic variation of free energy, with either the ratio of nearest to next nearest couplings, or the mean number of nearest neighbours. When the coupling ratio is integer paramagnetic phases can be found at zero temperature. This is shown to be related to the locked or unlocked nature of the interactions. For anti-ferromagnetic couplings, spin glass phases are demonstrated at low temperature. The interaction structure is formulated as a factor graph, the solution on a tree is developed. The replica symmetric and energetic one-step replica symmetry breaking solution is developed using the cavity method. We calculate within these frameworks the phase diagram and demonstrate the existence of dynamical transitions at zero temperature for cases of anti-ferromagnetic coupling on regular and inhomogeneous random graphs.Comment: 55 pages, 15 figures, version 2 with minor revisions, to be published J. Stat. Mec

Vibrations of closed-shell Lennard-Jones icosahedral and cuboctahedral clusters and their effect on the cluster ground state energy

Vibrational spectra of closed shell Lennard-Jones icosahedral and cuboctahedral clusters are calculated for shell numbers between 2 and 9. Evolution of the vibrational density of states with the cluster shell number is examined and differences between icosahedral and cuboctahedral clusters described. This enabled a quantum calculation of quantum ground state energies of the clusters in the quasiharmonic approximation and a comparison of the differences between the two types of clusters. It is demonstrated that in the quantum treatment, the closed shell icosahedral clusters binding energies differ from those of cuboctahedral clusters more than is the case in classical treatment

Quantum Monte Carlo Study of Strongly Correlated Electrons: Cellular Dynamical Mean-Field Theory

We study the Hubbard model using the Cellular Dynamical Mean-Field Theory (CDMFT) with quantum Monte Carlo (QMC) simulations. We present the algorithmic details of CDMFT with the Hirsch-Fye QMC method for the solution of the self-consistently embedded quantum cluster problem. We use the one- and two-dimensional half-filled Hubbard model to gauge the performance of CDMFT+QMC particularly for small clusters by comparing with the exact results and also with other quantum cluster methods. We calculate single-particle Green's functions and self-energies on small clusters to study their size dependence in one- and two-dimensions.Comment: 14 pages, 18 figure

Resampling methods for parameter-free and robust feature selection with mutual information

Combining the mutual information criterion with a forward feature selection strategy offers a good trade-off between optimality of the selected feature subset and computation time. However, it requires to set the parameter(s) of the mutual information estimator and to determine when to halt the forward procedure. These two choices are difficult to make because, as the dimensionality of the subset increases, the estimation of the mutual information becomes less and less reliable. This paper proposes to use resampling methods, a K-fold cross-validation and the permutation test, to address both issues. The resampling methods bring information about the variance of the estimator, information which can then be used to automatically set the parameter and to calculate a threshold to stop the forward procedure. The procedure is illustrated on a synthetic dataset as well as on real-world examples