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Hyperuniformity scaling of maximally random jammed packings of two-dimensional binary disks

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arXiv 2024年

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

Jammed (mechanically rigid) polydisperse circular-disk packings in two dimensions (2D) are popular models for structural glass formers. Maximally random jammed (MRJ) states, which are the most disordered packings subject to strict jamming, have been shown to be hyperuniform. The characterization of the hyperuniformity of MRJ circular-disk packings has covered only a very small part of the possible parameter space for the disk-size distributions. Hyperuniform heterogeneous media are those that anomalously suppress large-scale volume-fraction fluctuations compared to those in typical disordered systems, i.e., their spectral densities χV (k) tend to zero as the wavenumber k ≡ |k| tends to zero and are often described by the power-law χV (k) ∼ kα as k → 0 where α is the so-called hyperuniformity scaling exponent. In this work, we generate and characterize the structure of strictly jammed binary circular-disk packings with a size ratio β = DL/DS, where DL and DS are the large and small disk diameters, respectively, and molar ratio of the two disk sizes is 1:1. In particular, by characterizing the rattler fraction φR, the fraction of configurations in an ensemble with fixed β that are isostatic, and the n-fold orientational order metrics n of ensembles of packings with a wide range of size ratios β, we show that size ratios 1.2 β 2.0 produce maximally random jammed (MRJ)-like states, which we show are the most disordered strictly jammed packings according to several criteria. Using the large-R scaling of the volume fraction variance σ2 V (R) associated with a spherical sampling window of radius R, we extract the hyperuniformity scaling exponent α from these packings, and find the function α (β) is maximized at β = 1.4 (with α = 0.450±0.002) within the range 1.2 ≤ β ≤ 2.0. Just outside of this range of β values, α (β) begins to decrease more quickly, and far outside of this range the packings are nonhyperuniform, i.e., α = 0. Moreover, we compute the spectral density χV (k

关键词： Disks (structural components)

Gaussian Process Port-Hamiltonian Systems: Bayesian Learning with Physics Prior

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Gaussian Process Port-Hamiltonian Systems: Bayesian Learning...

IEEE Conference on Decision and Control

作者： Thomas Beckers Jacob Seidman Paris Perdikaris George J. Pappas Department of Electrical and Systems Engineering University of Pennsylvania Philadelphia PA USA graduate program in Applied Mathematics and Computational Science University of Pennsylvania Philadelphia PA USA Department of Mechanical Engineering and Applied Mechanics University of Pennsylvania Philadelphia PA USA

ISBN: (数字)9781665467612

ISBN: (纸本)9781665467629

Data-driven approaches achieve remarkable results for the modeling of complex dynamics based on collected data. However, these models often neglect basic physical principles which determine the behavior of any real-world system. This omission is unfavorable in two ways: The models are not as data-efficient as they could be by incorporating physical prior knowledge, and the model itself might not be physically correct. We propose Gaussian Process Port-Hamiltonian systems (GPPHS) as a physics-informed Bayesian learning approach with uncertainty quantification. The Bayesian nature of GP-PHS uses collected data to form a distribution over all possible Hamiltonians instead of a single point estimate. Due to the underlying physics model, a GP-PHS generates passive systems with respect to designated inputs and outputs. Further, the proposed approach preserves the compositional nature of Port-Hamiltonian systems.

关键词： Uncertainty Gaussian processes Probabilistic logic Data models Bayes methods Behavioral sciences Kernel

Three-dimensional construction of hyperuniform, nonhyperuniform, and antihyperuniform disordered heterogeneous materials and their transport properties via spectral density functions

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Physical Review E 2025年第3期111卷 035310-035310页

作者： Wenlong Shi Yang Jiao Salvatore Torquato Materials Science and Engineering Arizona State University Tempe Arizona 85287 USA Department of Physics Arizona State University Tempe Arizona 85287 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Institute of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Rigorous theories connecting physical properties of a heterogeneous material to its microstructure offer a promising avenue to guide the computational material design and optimization. The spectral density function χ̃V(k), which can be obtained experimentally from scattering data, enables accurate determination of various transport and wave propagation characteristics, including the time-dependent diffusion spreadability S(t) and effective dynamic dielectric constant εe for electromagnetic wave propagation. Moreover, χ̃V(k) determines rigorous upper bounds on the fluid permeability K. Given the importance of χ̃V(k), we present here an efficient Fourier-space based computational framework to construct three-dimensional (3D) statistically isotropic two-phase heterogeneous materials corresponding to targeted spectral density functions. In particular, we employ a variety of analytical functional forms for χ̃V(k) that satisfy all known necessary conditions to construct disordered stealthy hyperuniform, standard hyperuniform, nonhyperuniform, and antihyperuniform two-phase heterogeneous material systems at varying phase volume fractions. We show that by tuning the correlations in the system across length scales via the targeted functions, one can generate a rich spectrum of distinct structures within each of the above classes of materials. Importantly, we present the first realization of antihyperuniform two-phase heterogeneous materials in 3D, which are characterized by autocovariance function χV(r) with a power-law tail, resulting in microstructures that contain clusters of dramatically different sizes and morphologies. We also determine the diffusion spreadability S(t) and estimate the fluid permeability K associated with all of the constructed materials directly from the corresponding spectral densities. Although it is well established that the long-time asymptotic scaling behavior of S(t) only depends on the functional form of χ̃V(k), with the stealthy hyperuniform a

关键词： Spectral density

Bayesian Formulations for Graph Spectral Denoising

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arXiv 2023年

作者： Leone, Sam Sun, Xingzhi Perlmutter, Michael Krishnaswamy, Smita Program for Applied Mathematics Yale University United States Department of Computer Science Yale University United States Department of Mathematics Boise State University United States Department of Genetics Yale School of Medicine United States Wu Tsai Institute Yale University United States FAIR Meta AI United States Computational Biology and Bioinformatics Program Yale University United States

Here we consider the problem of denoising features associated to complex data, modeled as signals on a graph, via a smoothness prior. This is motivated in part by settings such as single-cell RNA where the data is very high-dimensional, but its structure can be captured via an affinity graph. This allows us to utilize ideas from graph signal processing. In particular, we present algorithms for the cases where the signal is perturbed by Gaussian noise, dropout, and uniformly distributed noise. The signals are assumed to follow a prior distribution defined in the frequency domain which favors signals which are smooth across the edges of the graph. By pairing this prior distribution with our three models of noise generation, we propose Maximum A Posteriori (M.A.P.) estimates of the true signal in the presence of noisy data and provide algorithms for computing the M.A.P. Finally, we demonstrate the algorithms' ability to effectively restore signals from white noise on image data and from severe dropout in single-cell RNA sequence data. © 2023, CC BY.

关键词： Frequency domain analysis

Multi-index Sequential Monte Carlo ratio estimators for Bayesian Inverse problems

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arXiv 2022年

作者： Law, Kody J.H. Walton, Neil Yang, Shangda Jasra, Ajay School of Mathematics University of Manchester ManchesterM13 9PL United Kingdom Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia

We consider the problem of estimating expectations with respect to a target distribution with an unknown normalizing constant, and where even the unnormalized target needs to be approximated at finite resolution. This setting is ubiquitous across science and engineering applications, for example in the context of Bayesian inference where a physics-based model governed by an intractable partial differential equation (PDE) appears in the likelihood. A multi-index Sequential Monte Carlo (MISMC) method is used to construct ratio estimators which provably enjoy the complexity improvements of multi-index Monte Carlo (MIMC) as well as the efficiency of Sequential Monte Carlo (SMC) for inference. In particular, the proposed method provably achieves the canonical complexity of MSE−1, while single level methods require MSE−ξ for ξ > 1. This is illustrated on examples of Bayesian inverse problems with an elliptic PDE forward model in 1 and 2 spatial dimensions, where ξ = 5/4 and ξ = 3/2, respectively. It is also illustrated on more challenging log Gaussian process models, where single level complexity is approximately ξ = 9/4 and multilevel Monte Carlo (or MIMC with an inappropriate index set) gives ξ = 5/4 + ω, for any ω > 0, whereas our method is again canonical. We also provide novel theoretical verification of the product-form convergence results which MIMC requires for Gaussian processes built in spaces of mixed regularity defined in the spectral domain, which facilitates acceleration with fast Fourier transform methods via a cumulant embedding strategy, and may be of independent interest in the context of spatial statistics and machine learning. Copyright © 2022, The Authors. All rights reserved.

关键词： Inverse problems

Sequential Markov Chain Monte Carlo for Lagrangian Data Assimilation with Applications to Unknown Data Locations

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arXiv 2023年

作者： Ruzayqat, Hamza Beskos, Alexandros Crisan, Dan Jasra, Ajay Kantas, Nikolas Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia Department of Statistical Science University College London LondonWC1E 6BT United Kingdom Department of Mathematics Imperial College London LondonSW7 2AZ United Kingdom

We consider a class of high-dimensional spatial filtering problems, where the spatial locations of observations are unknown and driven by the partially observed hidden signal. This problem is exceptionally challenging as not only is high-dimensional, but the model for the signal yields longer-range time dependencies through the observation locations. Motivated by this model we revisit a lesser-known and provably convergent computational methodology from [4, 11, 28] that uses sequential Markov Chain Monte Carlo (MCMC) chains. We extend this methodology for data filtering problems with unknown observation locations. We benchmark our algorithms on Linear Gaussian state space models against competing ensemble methods and demonstrate a significant improvement in both execution speed and accuracy. Finally, we implement a realistic case study on a high-dimensional rotating shallow water model (of about 104 - 105 dimensions) with real and synthetic data. The data is provided by the National Oceanic and Atmospheric Administration (NOAA) and contains observations from ocean drifters in a domain of the Atlantic Ocean restricted to the longitude and latitude intervals [-51◦,-41◦], [17◦,27◦] *** Codes 62M20, 60G35, 60J20, 94A12, 93E11, 65C40 © 2023, CC BY.

关键词： Location

Bayesian Parameter Inference for Partially Observed SDEs driven by Fractional Brownian Motion

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arXiv 2022年

作者： Maama, Mohamed Jasra, Ajay Ombao, Hernando Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955 Saudi Arabia Statistics Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955 Saudi Arabia

In this paper we consider Bayesian parameter inference for partially observed fractional Brownian motion (fBM) models. The approach we follow is to time-discretize the hidden process and then to design Markov chain Monte Carlo (MCMC) algorithms to sample from the posterior density on the parameters given data. We rely on a novel representation of the time discretization, which seeks to sample from an approximation of the posterior and then corrects via importance sampling;the approximation reduces the time (in terms of total observation time T) by O(T). This method is extended by using a multilevel MCMC method which can reduce the computational cost to achieve a given mean square error (MSE) versus using a single time discretization. Our methods are illustrated on simulated and real data. Copyright © 2022, The Authors. All rights reserved.

关键词： Mean square error

On the Particle Approximation of Lagged Feynman-Kac Formulae

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arXiv 2024年

作者： Awadelkarim, Elsiddig Caffarel, Michel Moral, Pierre Del Jasra, Ajay Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia University of Toulouse CNRS-Lab. de Chimie et Physique Quantiques Toulouse31062 France Centre de Recherche Inria Bordeaux Sud-Ouest Talence33405 France School of Data Science The Chinese University Hong Kong Shenzhen China

In this paper we examine the numerical approximation of the limiting invariant measure associated with Feynman-Kac formulae. These are expressed in a discrete time formulation and are associated with a Markov chain and a potential function. The typical application considered here is the computation of eigenvalues associated with non-negative operators as found, for example, in physics or particle simulation of rare-events. We focus on a novel lagged approximation of this invariant measure, based upon the introduction of a ratio of time-averaged Feynman-Kac marginals associated with a positive operator iterated l ∈ N times;a lagged Feynman-Kac formula. This estimator and its approximation using Diffusion Monte Carlo (DMC) have been extensively employed in the physics literature. In short, DMC is an iterative algorithm involving N ∈ N particles or walkers simulated in parallel, that undergo sampling and resampling operations. In this work, it is shown that for the DMC approximation of the lagged Feynman-Kac formula, one has an almost sure characterization of the L1-error as the time parameter (iteration) goes to infinity and this is at most of O(exp{−κl}/N), for_ κ > 0. In addition a non-asymptotic in time, and time uniform L1−bound is proved which is O(l/√N). We also prove a novel central limit theorem to give a characterization of the exact asymptotic in time variance. This analysis demonstrates that the strategy used in physics, namely, to run DMC with N and l small and, for long time enough, is mathematically justified. Our results also suggest how one should choose N and l in practice. We emphasize that these results are not restricted to physical applications;they have broad relevance to the general problem of particle simulation of the Feynman-Kac formula, which is utilized in a great variety of scientific and engineering fields. © 2024, CC BY.

关键词： Eigenvalues and eigenfunctions

Consensus dynamics and coherence in hierarchical small-world networks

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arXiv 2023年

作者： Liao, Yunhua Maama, Mohamed Aziz-Alaoui, M.A. Department of Mathematics Hunan University of Technology and Business Hunan Changsha410205 China Key Laboratory of Hunan Province for Statistical Learning and Intelligent Computation Hunan Changsha410205 China Applied Mathematics and Computational Science Program KAUST Thuwal23955-6900 Saudi Arabia Normandie Univ UNIHAVRE LMAH FR-CNRS-3335 ISCN Le Havre76600 France

The hierarchical small-world network is a real-world network. It models well the benefit transmission web of the pyramid selling in China and many other countries. In this paper, by applying the spectral graph theory, we study three important aspects of the consensus problem in the hierarchical small-world network: convergence speed, communication time-delay robustness, and network coherence. Firstly, we explicitly determine the Laplacian eigenvalues of the hierarchical small-world network by making use of its treelike structure. Secondly, we find that the consensus algorithm on the hierarchical small-world network converges faster than that on some well-studied sparse networks, but is less robust to time delay. The closed-form of the first-order and the second-order network coherence are also derived. Our result shows that the hierarchical small-world network has an optimal structure of noisy consensus dynamics. Therefore, we provide a positive answer to two open questions of Yi et al. Finally, we argue that some network structure characteristics, such as large maximum degree, small average path length, and large vertex and edge connectivity, are responsible for the strong robustness with respect to external perturbations. Copyright © 2023, The Authors. All rights reserved.

关键词： Eigenvalues and eigenfunctions