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Smooth graph signal interpolation for big data

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arXiv 2018年

作者： Heimowitz, Ayelet Eldar, Yonina C. Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Faculty of Math and Computer Science Weizmann Institute of Science Rehovot Israel

In this paper we present the Markov variation, a smoothness measure which offers a probabilistic interpretation of graph signal smoothness. This measure is then used to develop an optimization framework for graph signal interpolation. Our approach is based on diffusion embedding vectors and the connection between diffusion maps and signal processing on graphs. As diffusion embedding vectors may be expensive to compute for large graphs, we present a computationally efficient method, based on the Nyström extension, for interpolation of signals over a graph. We demonstrate our approach on the MNIST dataset and a dataset of daily average temperatures around the US. We show that our method outperforms state of the art graph signal interpolation methods on both datasets, and that our computationally efficient reconstruction achieves slightly reduced accuracy with a large speedup. Copyright © 2018, The Authors. All rights reserved.

关键词： computational efficiency

Robust preconditioning for space-time isogeometric analysis of parabolic evolution problems

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arXiv 2018年

作者： Hofer, Christoph Langer, Ulrich Neumüller, Martin Doctoral Program 'Computational Mathematics' Johannes Kepler University Altenbergerstr. 69 LinzA-4040 Austria Institute of Computational Mathematics Johannes Kepler University Altenbergerstr. 69 LinzA-4040 Austria Johann Radon Institute for Computational and Applied Mathematics Austrian Academy of Sciences Altenbergerstr. 69 LinzA-4040 Austria

We propose and investigate new robust preconditioners for space-time Isogeometric Analysis of parabolic evolution problems. These preconditioners are based on a time parallel multigrid method. We consider a decomposition of the space-time cylinder into time-slabs which are coupled via a discontinuous Galerkin technique. The time-slabs provide the structure for the timeparallel multigrid solver. The most important part of the multigrid method is the smoother. We utilize the special structure of the involved operator to decouple its application into several spatial problems by means of generalized eigenvalue or Schur decompositions. Some of these problems have a symmetric saddle point structure, for which we present robust preconditions. Finally, we present numerical experiments confirming the robustness of our space-time IgA solver. Copyright © 2018, The Authors. All rights reserved.

关键词： Galerkin methods

Hard convex lens-shaped particles: Characterization of dense disordered packings

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Physical Review E 2019年第6期100卷 062902-062902页

作者： Giorgio Cinacchi Salvatore Torquato Departamento de Física Teórica de la Materia Condensada Instituto de Física de la Materia Condensada (IFIMAC) Instituto de Ciencias de Materiales “Nicolás Cabrera” Universidad Autónoma de Madrid Ciudad Universitaria de Cantoblanco E-28049 Madrid Spain Department of Chemistry and Department of Physics Institute for the Science and Technology of Materials Program for Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Among the family of hard convex lens-shaped particles (lenses), the one with aspect ratio equal to 2/3 is “optimal” in the sense that the maximally random jammed (MRJ) packings of such lenses achieve the highest packing fraction ϕMRJ≃0.73 [G. Cinacchi and S. Torquato, Soft Matter 14, 8205 (2018)]. This value is only a few percent lower than ϕDKP=0.76210⋯, the packing fraction of the corresponding densest-known crystalline (degenerate) packings [G. Cinacchi and S. Torquato, J. Chem. Phys. 143, 224506 (2015)]. By exploiting the appreciably reduced propensity that a system of such optimal lenses has to positionally and orientationally order, disordered packings of them are progressively generated by a Monte Carlo method–based procedure from the dilute equilibrium isotropic fluid phase to the dense nonequilibrium MRJ state. This allows us to closely monitor how the (micro)structure of these packings changes in the process of formation of the MRJ state. The gradual changes undergone by the many structural descriptors calculated here can coherently and consistently be traced back to the gradual increase in contacts between the hard particles until the isostatic mean value of ten contact neighbors per lens is reached at the effectively hyperuniform MRJ state. Compared to the MRJ state of hard spheres, the MRJ state of such optimal lenses is denser (less porous), more disordered, and rattler-free. This set of characteristics makes them good glass formers. It is possible that this conclusion may also hold for other hard convex uniaxial particles with a correspondingly similar aspect ratio, be they oblate or prolate, and that, by using suitable biaxial variants of them, that set of characteristics might further improve.

关键词： Granular packing Jamming Colloids Disordered systems Granular materials Lyotropic liquid crystals Monte Carlo methods

Volume growth, curvature, and buser-type inequalities in graphs

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arXiv 2018年

作者： Benson, Brian Ralli, Peter Tetali, Prasad Department of Mathematics University of California RiversideCA United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States School of Mathematics Georgia Institute of Technology AtlantaGA United States

We study the volume growth of metric balls as a function of the radius in discrete spaces, and focus on the relationship between volume growth and discrete curvature. We improve volume growth bounds under a lower bound on the so-called Ollivier curvature, and discuss similar results under other types of discrete Ricci curvature. Following recent work in the continuous setting of Riemannian manifolds (by the first author), we then bound the eigenvalues of the Laplacian of a graph under bounds on the volume growth. In particular, λ2of the graph can be bounded using a weighted discrete Hardy inequality and the higher eigenvalues of the graph can be bounded by the eigenvalues of a tridiagonal matrix times a multiplicative factor, both of which only depend on the volume growth of the graph. As a direct application, we relate the eigenvalues to the Cheeger isoperimetric constant. Using these methods, we describe classes of graphs for which the Cheeger inequality is tight on the second eigenvalue. We also describe a method for proving Buser's Inequality in graphs, particularly under a lower bound assumption on curvature. Copyright © 2018, The Authors. All rights reserved.

关键词： Eigenvalues and eigenfunctions

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

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Physical Review Letters 2018年第14期120卷 143001-143001页

作者： Linfeng Zhang Jiequn Han Han Wang Roberto Car Weinan E Department of Mathematics and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA and Center for Data Science Beijing International Center for Mathematical Research Peking University Beijing Institute of Big Data Research Beijing 100871 People’s Republic of China

We introduce a scheme for molecular simulations, the deep potential molecular dynamics (DPMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data. The neural network model preserves all the natural symmetries in the problem. It is first-principles based in the sense that there are no ad hoc components aside from the network model. We show that the proposed scheme provides an efficient and accurate protocol in a variety of systems, including bulk materials and molecules. In all these cases, DPMD gives results that are essentially indistinguishable from the original data, at a cost that scales linearly with system size.

关键词： Classical statistical mechanics Density functional theory First-principles calculations Interatomic & molecular potentials Learning Neuronal networks Potential energy surfaces Solid-state chemistry Thermal properties Van der Waals interaction Molecular dynamics

Hyperuniform states of matter

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arXiv 2018年

作者： Torquato, Salvatore Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Hyperuniform states of matter are correlated systems that are characterized by an anomalous suppression of long-wavelength (i.e., large-length-scale) density fluctuations compared to those found in garden-variety disordered systems, such as ordinary fluids and amorphous solids. All perfect crystals, perfect quasicrystals and special disordered systems are hyperuniform. Thus, the hyperuniformity concept enables a unified framework to classify and structurally characterize crystals, quasicrystals and the exotic disordered varieties. While disordered hyperuniform systems were largely unknown in the scientific community over a decade ago, now there is a realization that such systems arise in a host of contexts across the physical, materials, chemical, mathematical, engineering, and biological sciences, including disordered ground states, glass formation, jamming, Coulomb systems, spin systems, photonic and electronic band structure, localization of waves and excitations, self-organization, fluid dynamics, number theory, stochastic point processes, integral and stochastic geometry, the immune system, and photoreceptor cells. Such unusual amorphous states can be obtained via equilibrium or nonequilibrium routes, and come in both quantum-mechanical and classical varieties. The connections of hyperuniform states of matter to many different areas of fundamental science appear to be profound and yet our theoretical understanding of these unusual systems is only in its infancy. The purpose of this review article is to introduce the reader to the theoretical foundations of hyperuniform ordered and disordered systems. Special focus will be placed on fundamental and practical aspects of the disordered kinds, including our current state of knowledge of these exotic amorphous systems as well as their formation and novel physical properties. Copyright © 2018, The Authors. All rights reserved.

关键词： Ground state

Regularized matrix data clustering and its application to image analysis

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arXiv 2018年

作者： Gao, Xu Shen, Weining Ombao, Hernando Department of Statistics University of California IrvineCA United States Program on Applied Mathematics & Computational Science King Abdullah University of Science and Technology Saudi Arabia

In this paper, we propose a regularized mixture probabilistic model to cluster matrix data and apply it to brain signals. The approach is able to capture the sparsity (low rank, small/zero values) of the original signals by introducing regularization terms into the likelihood function. Through a modified EM algorithm, our method achieves the optimal solution with low computational cost. Theoretical results are also provided to establish the consistency of the proposed estimators. Simulations show the advantages of the proposed method over other existing methods. We also apply the approach to two real datasets from different experiments. Promising results imply that the proposed method successfully characterizes signals with different patterns while yielding insightful scientific interpretation. Copyright © 2018, The Authors. All rights reserved.

关键词： Matrix algebra

Neural canonical transformation with symplectic flows

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arXiv 2019年

作者： Li, Shuo-Hui Dong, Chen-Xiao Zhang, Linfeng Wang, Lei Institute of Physics Chinese Academy of Sciences Beijing100190 China University of Chinese Academy of Sciences Beijing100049 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States CAS Center for Excellence in Topological Quantum Computation University of Chinese Academy of Sciences Beijing100190 China Songshan Lake Materials Laboratory Dongguan Guangdong523808 China

Canonical transformation plays a fundamental role in simplifying and solving classical Hamiltonian systems. We construct flexible and powerful canonical transformations as generative models using symplectic neural networks. The model transforms physical variables towards a latent representation with an independent harmonic oscillator Hamiltonian. Correspondingly, the phase space density of the physical system flows towards a factorized Gaussian distribution in the latent space. Since the canonical transformation preserves the Hamiltonian evolution, the model captures nonlinear collective modes in the learned latent representation. We present an efficient implementation of symplectic neural coordinate transformations and two ways to train the model. The variational free energy calculation is based on the analytical form of physical Hamiltonian. While the phase space density estimation only requires samples in the coordinate space for separable Hamiltonians. We demonstrate appealing features of neural canonical transformation using toy problems including two-dimensional ring potential and harmonic chain. Finally, we apply the approach to real-world problems such as identifying slow collective modes in alanine dipeptide and conceptual compression of the MNIST dataset. Copyright © 2019, The Authors. All rights reserved.

关键词： Hamiltonians

Factor Analysis for Spectral Estimation

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Factor Analysis for Spectral Estimation

International Conference on Sampling Theory and Applications

作者： Joakim Anden Amit Singer Program in Applied and Computational Mathematics Princeton University Department of Mathematics and Program in Applied and Computational Mathematics Princeton University

ISBN: (纸本)9781538615669

Power spectrum estimation is an important tool in many applications, such as the whitening of noise. The popular multitaper method enjoys significant success, but fails for short signals with few samples. We propose a statistical model where a signal is given by a random linear combination of fixed, yet unknown, stochastic sources. Given multiple such signals, we estimate the subspace spanned by the power spectra of these fixed sources. Projecting individual power spectrum estimates onto this subspace increases estimation accuracy. We provide accuracy guarantees for this method and demonstrate it on simulated and experimental data from cryo-electron microscopy.

关键词： Spectrum Analysis power spectra Subspace STATIONARY SOURCES Factor analysis Cryoelectron Microscopy Linear Combination statistical models (nuclear) signals Individual Power simulating