Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Convolutional networks are powerful visual models that yield hierarchies of features. We show that convolutional networks by themselves, trained end-to-end, pixels-to-pixels, exceed the state-of-the-art in semantic segmentation. Our key insight is to build “fully convolutional” networks that take input of arbitrary size and produce correspondingly-sized output with efficient inference and learning. We define and detail the space of fully convolutional networks, explain their application to spatially dense prediction tasks, and draw connections to prior models. We adapt contemporary classification networks (AlexNet [20], the VGG net [31], and GoogLeNet [32]) into fully convolutional networks and transfer their learned representations by fine-tuning [3] to the segmentation task. We then define a skip architecture that combines semantic information from a deep, coarse layer with appearance information from a shallow, fine layer to produce accurate and detailed segmentations. Our fully convolutional network achieves state-of-the-art segmentation of PASCAL VOC (20% relative improvement to 62.2% mean IU on 2012), NYUDv2, and SIFT Flow, while inference takes less than one fifth of a second for a typical image.

/pdf/fully-convolutional-networks-for-semantic-segmentation-12doqdxh6d.pdf

Fully convolutional networks for semantic segmentation

Suppose x is an unknown vector in Ropfm (a digital image or signal); we plan to measure n general linear functionals of x and then reconstruct. If x is known to be compressible by transform coding with a known transform, and we reconstruct via the nonlinear procedure defined here, the number of measurements n can be dramatically smaller than the size m. Thus, certain natural classes of images with m pixels need only n=O(m1/4log5/2(m)) nonadaptive nonpixel samples for faithful recovery, as opposed to the usual m pixel samples. More specifically, suppose x has a sparse representation in some orthonormal basis (e.g., wavelet, Fourier) or tight frame (e.g., curvelet, Gabor)-so the coefficients belong to an lscrp ball for 0<ples1. The N most important coefficients in that expansion allow reconstruction with lscr2 error O(N1/2-1p/). It is possible to design n=O(Nlog(m)) nonadaptive measurements allowing reconstruction with accuracy comparable to that attainable with direct knowledge of the N most important coefficients. Moreover, a good approximation to those N important coefficients is extracted from the n measurements by solving a linear program-Basis Pursuit in signal processing. The nonadaptive measurements have the character of "random" linear combinations of basis/frame elements. Our results use the notions of optimal recovery, of n-widths, and information-based complexity. We estimate the Gel'fand n-widths of lscrp balls in high-dimensional Euclidean space in the case 0<ples1, and give a criterion identifying near- optimal subspaces for Gel'fand n-widths. We show that "most" subspaces are near-optimal, and show that convex optimization (Basis Pursuit) is a near-optimal way to extract information derived from these near-optimal subspaces

Compressed sensing

Function estimation/approximation is viewed from the perspective of numerical optimization in function space, rather than parameter space. A connection is made between stagewise additive expansions and steepest-descent minimization. A general gradient descent “boosting” paradigm is developed for additive expansions based on any fitting criterion.Specific algorithms are presented for least-squares, least absolute deviation, and Huber-M loss functions for regression, and multiclass logistic likelihood for classification. Special enhancements are derived for the particular case where the individual additive components are regression trees, and tools for interpreting such “TreeBoost” models are presented. Gradient boosting of regression trees produces competitive, highly robust, interpretable procedures for both regression and classification, especially appropriate for mining less than clean data. Connections between this approach and the boosting methods of Freund and Shapire and Friedman, Hastie and Tibshirani are discussed.

/pdf/greedy-function-approximation-a-gradient-boosting-machine-13vts2e34v.pdf

Greedy function approximation: A gradient boosting machine.

Introduction to a Transient World. Fourier Kingdom. Discrete Revolution. Time Meets Frequency. Frames. Wavelet Zoom. Wavelet Bases. Wavelet Packet and Local Cosine Bases. An Approximation Tour. Estimations are Approximations. Transform Coding. Appendix A: Mathematical Complements. Appendix B: Software Toolboxes.

http://ahvazdownload.persiangig.com/document/article/39.pdf

A wavelet tour of signal processing

Multiresolution representations are effective for analyzing the information content of images. The properties of the operator which approximates a signal at a given resolution were studied. It is shown that the difference of information between the approximation of a signal at the resolutions 2/sup j+1/ and 2/sup j/ (where j is an integer) can be extracted by decomposing this signal on a wavelet orthonormal basis of L/sup 2/(R/sup n/), the vector space of measurable, square-integrable n-dimensional functions. In L/sup 2/(R), a wavelet orthonormal basis is a family of functions which is built by dilating and translating a unique function psi (x). This decomposition defines an orthogonal multiresolution representation called a wavelet representation. It is computed with a pyramidal algorithm based on convolutions with quadrature mirror filters. Wavelet representation lies between the spatial and Fourier domains. For images, the wavelet representation differentiates several spatial orientations. The application of this representation to data compression in image coding, texture discrimination and fractal analysis is discussed. >

/pdf/a-theory-for-multiresolution-signal-decomposition-the-530tw5pzq7.pdf

A theory for multiresolution signal decomposition: the wavelet representation

The authors introduce an algorithm, called matching pursuit, that decomposes any signal into a linear expansion of waveforms that are selected from a redundant dictionary of functions. These waveforms are chosen in order to best match the signal structures. Matching pursuits are general procedures to compute adaptive signal representations. With a dictionary of Gabor functions a matching pursuit defines an adaptive time-frequency transform. They derive a signal energy distribution in the time-frequency plane, which does not include interference terms, unlike Wigner and Cohen class distributions. A matching pursuit isolates the signal structures that are coherent with respect to a given dictionary. An application to pattern extraction from noisy signals is described. They compare a matching pursuit decomposition with a signal expansion over an optimized wavepacket orthonormal basis, selected with the algorithm of Coifman and Wickerhauser see (IEEE Trans. Informat. Theory, vol. 38, Mar. 1992). >

Matching pursuits with time-frequency dictionaries

The mathematical characterization of singularities with Lipschitz exponents is reviewed. Theorems that estimate local Lipschitz exponents of functions from the evolution across scales of their wavelet transform are reviewed. It is then proven that the local maxima of the wavelet transform modulus detect the locations of irregular structures and provide numerical procedures to compute their Lipschitz exponents. The wavelet transform of singularities with fast oscillations has a particular behavior that is studied separately. The local frequency of such oscillations is measured from the wavelet transform modulus maxima. It has been shown numerically that one- and two-dimensional signals can be reconstructed, with a good approximation, from the local maxima of their wavelet transform modulus. As an application, an algorithm is developed that removes white noises from signals by analyzing the evolution of the wavelet transform maxima across scales. In two dimensions, the wavelet transform maxima indicate the location of edges in images. >

Singularity detection and processing with wavelets

A multiscale Canny edge detection is equivalent to finding the local maxima of a wavelet transform. The authors study the properties of multiscale edges through the wavelet theory. For pattern recognition, one often needs to discriminate different types of edges. They show that the evolution of wavelet local maxima across scales characterize the local shape of irregular structures. Numerical descriptors of edge types are derived. The completeness of a multiscale edge representation is also studied. The authors describe an algorithm that reconstructs a close approximation of 1-D and 2-D signals from their multiscale edges. For images, the reconstruction errors are below visual sensitivity. As an application, a compact image coding algorithm that selects important edges and compresses the image data by factors over 30 has been implemented. >

/pdf/characterization-of-signals-from-multiscale-edges-5bbx839vhy.pdf

Stéphane Mallat

Papers

A theory for multiresolution signal decomposition: the wavelet representation

A wavelet tour of signal processing

Matching pursuits with time-frequency dictionaries

Singularity detection and processing with wavelets

Characterization of Signals From Multiscale Edges