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Classical many-particle systems with unique disordered ground states

Physical Review E 2017年第4期96卷 042146-042146页

作者： G. Zhang F. H. Stillinger S. Torquato Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Classical ground states (global energy-minimizing configurations) of many-particle systems are typically unique crystalline structures, implying zero enumeration entropy of distinct patterns (aside from trivial symmetry operations). By contrast, the few previously known disordered classical ground states of many-particle systems are all high-entropy (highly degenerate) states. Here we show computationally that our recently proposed “perfect-glass” many-particle model [Sci. Rep. 6, 36963 (2016)] possesses disordered classical ground states with a zero entropy: a highly counterintuitive situation . For all of the system sizes, parameters, and space dimensions that we have numerically investigated, the disordered ground states are unique such that they can always be superposed onto each other or their mirror image. At low energies, the density of states obtained from simulations matches those calculated from the harmonic approximation near a single ground state, further confirming ground-state uniqueness. Our discovery provides singular examples in which entropy and disorder are at odds with one another. The zero-entropy ground states provide a unique perspective on the celebrated Kauzmann-entropy crisis in which the extrapolated entropy of a supercooled liquid drops below that of the crystal. We expect that our disordered unique patterns to be of value in fields beyond glass physics, including applications in cryptography as pseudorandom functions with tunable computational complexity.

关键词： Nonequilibrium statistical mechanics Pattern formation

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Reed-Muller Codes Polarize

Reed-Muller Codes Polarize

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Annual IEEE Symposium on Foundations of Computer Science

作者： Emmanuel Abbe Min Ye Mathematics Institute and the School of Computer and Communication Sciences at EPFL Switzerland Program in Applied and Computational Mathematics in Princeton University USA Department of Electrical Engineering Princeton University USA

Reed-Muller (RM) codes were introduced in 1954 and have long been conjectured to achieve Shannon's capacity on symmetric channels. The activity on this conjecture has recently been revived with the emergence of polar codes. RM codes and polar codes are generated by the same matrix G_m= [1/1 0/1] ^⊗m but using different subset of rows. RM codes select simply rows having largest weights. Polar codes select instead rows having the largest conditional mutual information proceeding top to down in G_m; while this is a more elaborate and channel-dependent rule, the top-to-down ordering allows Arikan to show that the conditional mutual information polarizes, and this gives directly a capacity-achieving code on any symmetric channel. RM codes are yet to be proved to have such a property, despite the recent success for the erasure channel. In this paper, we connect RM codes to polarization theory. We show that proceeding in the RM code ordering, i.e., not top-to-down but from the lightest to the heaviest rows in G_m, the conditional mutual information again polarizes. We further demonstrate that it does so faster than for polar codes. This implies that G_m contains another code, different than the polar code and called here the twin-RM code, that is provably capacity-achieving on any symmetric channel. This gives in particular a necessary condition for RM codes to achieve capacity on symmetric channels. It further gives a sufficient condition if the rows with largest conditional mutual information correspond to the heaviest rows, i.e., if the twin-RM code is the RM code. We demonstrate here that the two codes are at least similar and give further evidence that they are indeed the same.

关键词： Polar codes Mutual information Channel capacity Decoding Entropy Boolean functions

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Learning High-Dimensional McKean-Vlasov Forward-Backward Stochastic Differential Equations with General Distribution Dependence

arXiv

引用

arXiv 2022年

作者： Han, Jiequn Hu, Ruimeng Long, Jihao Center for Computational Mathematics Flatiron Institute New YorkNY10010 United States Department of Mathematics Department of Statistics and Applied Probability University of California Santa BarbaraCA93106-3080 United States The Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544-1000 United States

One of the core problems in mean-field control and mean-field games is to solve the corresponding McKean-Vlasov forward-backward stochastic differential equations (MV-FBSDEs). Most existing methods are tailored to special cases in which the mean-field interaction only depends on expectation or other moments and thus is inadequate to solve problems when the mean-field interaction has full distribution dependence. In this paper, we propose a novel deep learning method for computing MV-FBSDEs with a general form of mean-field interactions. Specifically, built on fictitious play, we recast the problem into repeatedly solving standard FBSDEs with explicit coefficient functions. These coefficient functions are used to approximate the MV-FBSDEs’ model coefficients with full distribution dependence, and are updated by solving another supervising learning problem using training data simulated from the last iteration’s FBSDE solutions. We use deep neural networks to solve standard BSDEs and approximate coefficient functions in order to solve high-dimensional MV-FBSDEs. Under proper assumptions on the learned functions, we prove that the convergence of the proposed method is free of the curse of dimensionality (CoD) by using a class of integral probability metrics (IPMs) previously developed in [Han, Hu and Long, arXiv:2104.12036]. The proved theorem shows the advantage of the method in high dimensions. We present the numerical performance in high-dimensional MV-FBSDE problems, including a mean-field game example of the well-known Cucker-Smale model whose cost depends on the full distribution of the forward *** Codes 65C30, 68T07, 49N80, 68Q25 © 2022, CC BY.

关键词： Stochastic systems

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Hyper-molecules: On the representation and recovery of dynamical structures, with application to flexible macro-molecular structures in cryo-EM

arXiv

引用

arXiv 2019年

作者： Lederman, Roy R. Andén, Joakim Singer, Amit Department of Statistics and Data Science Yale University New HavenCT United States Center for Computational Mathematics Flatiron Institute New YorkNY United States Department of Mathematics and Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States

Cryo-electron microscopy (cryo-EM), the subject of the 2017 Nobel Prize in Chemistry, is a technology for determining the 3-D structure of macromolecules from many noisy 2-D projections of instances of these macromolecules, whose orientations and positions are unknown. The molecular structures are not rigid objects, but flexible objects involved in dynamical processes. The different conformations are exhibited by different instances of the macromolecule observed in a cryo-EM experiment, each of which is recorded as a particle image. The range of conformations and the conformation of each particle are not known a priori;one of the great promises of cryo-EM is to map this conformation space. Remarkable progress has been made in determining rigid structures from homogeneous samples of molecules in spite of the unknown orientation of each particle image and significant progress has been made in recovering a few distinct states from mixtures of rather distinct conformations, but more complex heterogeneous samples remain a major challenge. We introduce the "hyper-molecule" framework for modeling structures across different states of heterogeneous molecules, including continuums of states. The key idea behind this framework is representing heterogeneous macromolecules as high-dimensional objects, with the additional dimensions representing the conformation space. This idea is then refined to model properties such as localized heterogeneity. In addition, we introduce an algorithmic framework for recovering such maps of heterogeneous objects from experimental data using a Bayesian formulation of the problem and Markov chain Monte Carlo (MCMC) algorithms to address the computational challenges in recovering these high dimensional hyper-molecules. We demonstrate these ideas in a prototype applied to synthetic data. Copyright © 2019, The Authors. All rights reserved.

关键词： Medical imaging

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Towards a mathematical understanding of neural network-based machine learning: What we know and what we don't

arXiv

引用

arXiv 2020年

作者： Weinan, E. Ma, Chao Wojtowytsch, Stephan Wu, Lei Department of Mathematics Princeton University United States Program in Applied and Computational Mathematics Princeton University United States Department of Mathematics Stanford University United States Beijing Institute of Big Data Research China

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Multiple time scale numerical methods for the inverted pendulum problem

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Lecture Notes in computational Science and Engineering 2005年 44卷 241-261页

作者： Sharp, Richard Tsai, Yen-Hsi Engquist, Björn Program in Applied and Computational Mathematics Princeton University NJ 08544 United States Department of Mathematics University of Texas at Austin 1 University Station C1200 Austin TX 78712 United States

ISBN: (纸本)9783540253358

In this article, we study a class of numerical ODE schemes that use a time filtering strategy and operate in two time scales. The algorithms follow the framework of the heterogeneous multiscale methods (HMM) [1]. We apply the methods to compute the averaged path of the inverted pendulum under a highly oscillatory vertical forcing on the pivot. The averaged equation for related problems has been studied analytically in [9]. We prove and show numerically that the proposed methods approximate the averaged equation and thus compute the average path of the inverted pendulum.

关键词： Inverted pendulum

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Designed interaction potentials via inverse methods for self-assembly

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Physical Review E 2006年第1期73卷 011406-011406页

作者： Mikael Rechtsman Frank Stillinger Salvatore Torquato Department of Physics Princeton University Princeton New Jersey 08544 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics and PRISM Princeton New Jersey 08544 USA

We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and greater control over colloidal interaction potentials, we propose and discuss two computational algorithms that search for optimal potentials for self-assembly of a given target configuration. The first optimizes the potential near the ground state and the second near the melting point. We begin by applying these techniques to assembling open structures in two dimensions (square and honeycomb lattices) using only circularly symmetric pair interaction potentials; we demonstrate that the algorithms do indeed cause self-assembly of the target lattice. Our approach is distinguished from previous work in that we consider (i) lattice sums, (ii) mechanical stability (phonon spectra), and (iii) annealed Monte Carlo simulations. We also devise circularly symmetric potentials that yield chainlike structures as well as systems of clusters.

关键词： THERMAL-EXPANSION MICROSTRUCTURES SYSTEM PORES MODEL

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A Flow Artist for High-Dimensional Cellular Data

A Flow Artist for High-Dimensional Cellular Data

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IEEE Workshop on Machine Learning for Signal Processing

作者： Kincaid MacDonald Dhananjay Bhaskar Guy Thampakkul Nhi Nguyen Joia Zhang Michael Perlmutter Ian Adelstein Smita Krishnaswamy Department of Mathematics Yale University Department of Genetics Yale School of Medicine Department of Computer Science Yale University Department of Mathematics Pomona College Applied Mathematics Program Yale University Department of Statistics University of Washington Department of Mathematics Boise State University Computational Biology and Bioinformatics Program Yale University

We consider the problem of embedding point cloud data sampled from an underlying manifold with an associated flow or velocity. Such data arises in many contexts where static snapshots of dynamic entities are measured, including in high-throughput biology such as single-cell transcriptomics. Existing embedding techniques either do not utilize velocity information or embed the coordinates and velocities independently, i.e., they either impose velocities on top of an existing point embedding or embed points within a prescribed vector field. Here we present FlowArtist, a neural network that embeds points while jointly learning a vector field around the points. The combination allows FlowArtist to better separate and visualize velocity-informed structures. Our results, on toy datasets and single-cell RNA velocity data, illustrate the value of utilizing coordinate and velocity information in tandem for embedding and visualizing high-dimensional data.

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Diffusion spreadability as a probe of the microstructure of complex media across length scales

arXiv

引用

arXiv 2021年

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

Understanding time-dependent diffusion processes in multiphase media is of great importance in physics, chemistry, materials science, petroleum engineering and biology. Consider the time-dependent problem of mass transfer of a solute between two phases and assume that the solute is initially distributed in one phase (phase 2) and absent from the other (phase 1). We desire the fraction of total solute present in phase 1 as a function of time, S(t), which we call the spreadability, since it is a measure of the spreadability of diffusion information as a function of time. We derive exact direct-space formulas for S(t) in any Euclidean space dimension d in terms of the autocovariance function as well as corresponding Fourier representations of S(t) in terms of the spectral density, which are especially useful when scattering information is available experimentally or theoretically. These are singular results because they are rare examples of mass transport problems where exact solutions are possible. We derive closed-form general formulas for the short- and long-time behaviors of the spreadability in terms of crucial small- and large-scale microstructural information, respectively. The long-time behavior of S(t) enables one to distinguish the entire spectrum of microstructures that span from hyperuniform to nonhyperuniform media. For hyperuniform media, disordered or not, we show that the "excess" spreadability, S(∞) − S(t), decays to its long-time behavior exponentially faster than that of any nonhyperuniform two-phase medium, the "slowest" being antihyperuniform media. The stealthy hyperuniform class is characterized by an excess spreadability with the fastest decay rate among all translationally invariant microstructures. We obtain exact results for S(t) for a variety of specific ordered and disordered model microstructures across dimensions that span from hyperuniform to antihyperuniform media. Moreover, we establish a remarkable connection between the spreadability

关键词： Microstructure

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Manifold learning with arbitrary norms

arXiv

引用

arXiv 2020年

作者： Kileel, Joe Moscovich, Amit Zelesko, Nathan Singer, Amit Department of Mathematics Oden Institute University of Texas at Austin United States Department of Statistics and Operations Research Tel-Aviv University Israel Department of Mathematics Brown University United States Department of Mathematics and Program in Applied and Computational Mathematics Princeton University

Manifold learning methods play a prominent role in nonlinear dimensionality reduction and other tasks involving high-dimensional data sets with low intrinsic dimensionality. Many of these methods are graph-based: they associate a vertex with each data point and a weighted edge with each pair. Existing theory shows that the Laplacian matrix of the graph converges to the Laplace-Beltrami operator of the data manifold, under the assumption that the pairwise affinities are based on the Euclidean norm. In this paper, we determine the limiting differential operator for graph Laplacians constructed using any norm. Our proof involves an interplay between the second fundamental form of the manifold and the convex geometry of the given norm's unit ball. To demonstrate the potential benefits of non-Euclidean norms in manifold learning, we consider the task of mapping the motion of large molecules with continuous variability. In a numerical simulation we show that a modified Laplacian eigenmaps algorithm, based on the Earthmover's distance, outperforms the classic Euclidean Laplacian eigenmaps, both in terms of computational cost and the sample size needed to recover the intrinsic geometry. Copyright © 2020, The Authors. All rights reserved.

关键词： Mathematical operators

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