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Accuracy of a one-dimensional reduction of dynamical systems on networks

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arXiv 2021年

作者： Kundu, Prosenjit Kori, Hiroshi Masuda, Naoki Department of Mathematics State University of New York BuffaloNY14260-2900 United States Department of Complexity Science and Engineering The University of Tokyo Chiba277-8561 Japan Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo BuffaloNY14260-5030 United States

Resilience is an ability of a system with which the system can adjust its activity to maintain its functionality when it is perturbed. To study resilience of dynamics on networks, Gao et al. [Nature, 530, 307 (2016)] proposed a theoretical framework to reduce dynamical systems on networks, which are high dimensional in general, to one-dimensional dynamical systems. The accuracy of this one-dimensional reduction relies on several assumption in addition to the assumption that the network has a negligible degree correlation. In the present study, we analyze the accuracy of the one-dimensional reduction assuming networks without degree correlation. We do so mainly through examining the validity of the individual assumptions underlying the method. Across five dynamical system models, we find that the accuracy of the one-dimensional reduction hinges on the spread of the equilibrium value of the state variable across the nodes in most cases. Specifically, the one-dimensional reduction tends to be accurate when the dispersion of the node's state is small. We also find that the correlation between the node's state and the node's degree, which is common for various dynamical systems on networks, is unrelated to the accuracy of the one-dimensional reduction. © 2021, CC BY.

关键词： Dynamical systems

Special issue on genome wide association study

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Quantitative Biology 2021年第2期9卷 105-106页

作者： Lin Hou Qiongshi Lu Can Yang Hongyu Zhao Center for Statistical Science Department of Industrial EngineeringMOE Key Laboratory of BioinformaticsSchool of Life SciencesTsinghua UniversityBeijing 100084China Department of Biostatistics and Medical Informatics Department of StatisticsCenter for Demography of Health and AgingUniversity of Wisconsin-MadisonWl 53726USA Department of Mathematics the Hong Kong University of Science and TechnologyHong KongChina Department of Biostatistics Yale School of Public HealthNew HavenCT 06510USA Department of Genetics Yale UniversityNew HavenCT 06510USA Program of Computational Biology and Bioinformatics Yale UniversityNew HavenCT 06510USA

Since the first success of genome wide association study(GWAS)was reported in 2005 by Hoh and colleagues on the identification of a major gene for age related macular degeneration,many thousands of published studies have reported reproducible association signals between hundreds of thousands of genetic variants and thousands of traits and diseases in the past 16 *** is a growing number of biobanks with up to one million participants developed across the world to facilitate genetic studies of complex traits through ***,many consortium projects have been initiated to collect diverse types of data that have proved very valuable for integrated analysis of GWAS *** rich data present both great opportunities and challenges to scientists on data management,computation,analysis,integration,and *** special issue of Quantitative Biology collects nine papers that cover major progresses,challenges,and future directions for GWAS analysis.

关键词： hundreds GWAS initiated

Calibrated Langevin-dynamics simulations of intrinsically disordered proteins

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Physical Review E 2014年第4期90卷 042709-042709页

作者： W. Wendell Smith Po-Yi Ho Corey S. O'Hern Department of Physics Yale University New Haven Connecticut 06520-8120 USA Integrated Graduate Program in Physical and Engineering Biology Yale University New Haven Connecticut 06520-8114 USA Department of Mechanical Engineering and Materials Science Yale University New Haven Connecticut 06520-8286 USA Department of Applied Physics Yale University New Haven Connecticut 06520-8267 USA Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA

We perform extensive coarse-grained (CG) Langevin dynamics simulations of intrinsically disordered proteins (IDPs), which possess fluctuating conformational statistics between that for excluded volume random walks and collapsed globules. Our CG model includes repulsive steric, attractive hydrophobic, and electrostatic interactions between residues and is calibrated to a large collection of single-molecule fluorescence resonance energy transfer data on the interresidue separations for 36 pairs of residues in five IDPs: α−, β−, and γ-synuclein, the microtubule-associated protein τ, and prothymosin α. We find that our CG model is able to recapitulate the average interresidue separations regardless of the choice of the hydrophobicity scale, which shows that our calibrated model can robustly capture the conformational dynamics of IDPs. We then employ our model to study the scaling of the radius of gyration with chemical distance in 11 known IDPs. We identify a strong correlation between the distance to the dividing line between folded proteins and IDPs in the mean charge and hydrophobicity space and the scaling exponent of the radius of gyration with chemical distance along the protein.

关键词： LANGEVIN equations SIMULATION methods & models CONFORMATIONAL analysis MICROTUBULE-associated proteins HYDROPHOBIC compounds

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

An Eulerian Approach to Fluid‐Structure Coupling Problems Suitable for Voxel‐Based Geometry

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AIP Conference Proceedings 2010年第1期1207卷 324-328页

作者： Kazuyasu Sugiyama Shintaro Takeuchi Satoshi Ii Shu Takagi Yoichiro Matsumoto aDept. of Mechanical Engineering The Univ. of Tokyo Japan bDept. of Mechanical Engineering The Univ. of Tokyo Japan cDept. of Mechanical Engineering The Univ. of Tokyo Japan dOrgan and Body Scale Team Computational Science Research Program RIKEN Japan eDept. of Mechanical Engineering The Univ. of Tokyo Japan fDept. of Mechanical Engineering The Univ. of Tokyo Japan

A new simulation method for solving fluid‐structure coupling problems suitable for voxel‐based geometry has been developed. All the basic equations are numerically solved on a fixed Cartesian grid in a finite difference scheme. An incompressible fluid flow solver is extended to the incompressible fluid‐structure system. A volume‐of‐fluid approach is applied to describing the multi‐component geometry. The temporal change in the solid deformation is described on the Eulerian frame by updating a left Cauchy‐Green deformation tensor, which expresses constitutive equations of the hyperelastic Cauchy stress for e.g. neo‐Hookean material. Two validations are made: one is a comparison with the available simulation of the solid motion in the lid‐driven flow (Zhao et al. (2008) J. Comput. Phys. 227, 3114), in which the deformed solid motion is solved in the finite element approach, the other is an examination of the reversibility in shape of the hyperelastic material under no stress situation. The present method is confirmed to well capture the material deformation and the reversal.

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Modeling subgrid-scale forces by spatial artificial neural networks in large eddy simulation of turbulence

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Physical Review Fluids 2020年第5期5卷 054606-054606页

作者： Chenyue Xie Jianchun Wang Weinan E Shenzhen Key Laboratory of Complex Aerospace Flows Center for Complex Flows and Soft Matter Research Department of Mechanics and Aerospace Engineering Southern University of Science and Technology Shenzhen 518055 People's Republic of China Department of Mathematics Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Spatial artificial neural network (ANN) models are developed for subgrid-scale (SGS) forces in the large eddy simulation (LES) of turbulence. The input features are based on the first-order derivatives of the filtered velocity field at different spatial locations. The correlation coefficients of SGS forces predicted by the spatial artifical neural network (SANN) models with reasonable spatial stencil geometry can be made larger than 0.99 in an a priori analysis, and the relative error of SGS forces can be made smaller than 15%, much smaller than that of the traditional gradient model. In a posteriori analysis, a detailed comparison is made on the results of LES using the SANN model, implicit large eddy simulation (ILES), the dynamic Smagorinsky model (DSM), and the dynamic mixed model (DMM) at grid resolution of 643. It is shown that the SANN model performs better than the ILES, DSM, and DMM models in the prediction of the spectrum and other statistical properties of the velocity field, as well as the instantaneous flow structures. These results suggest that artificial neural network with consideration of spatial characteristics is a very effective tool for developing advanced SGS models in LES of turbulence.

关键词： Compressible flows Turbulence Artificial neural networks

Sensitivity Analysis of Wind Energy Resources with Bayesian non-Gaussian and nonstationary Functional ANOVA

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arXiv 2021年

作者： Zhang, Jiachen Crippa, Paola Genton, Marc G. Castruccio, Stefano Department of Applied and Computational Mathematics and Statistics University of Notre Dame United States Department of Civid and Environmental Engineering and Geoscience University of Notre Dame United States Statistics Program King Abdullah University of Science and Technology Saudi Arabia

The transition from non-renewable to renewable energies represents a global societal challenge, and developing a sustainable energy portfolio is an especially daunting task for developing countries where little to no information is available regarding the abundance of renewable resources such as wind. Weather model simulations are key to obtain such information when observational data are scarce and sparse over a country as large and geographically diverse as Saudi Arabia. However, output from such models is uncertain, as it depends on inputs such as the parametrization of the physical processes and the spatial resolution of the simulated domain. In such situations, a sensitivity analysis must be performed and the input may have a spatially heterogeneous influence of wind. In this work, we propose a latent Gaussian functional analysis of variance (ANOVA) model that relies on a nonstationary Gaussian Markov random field approximation of a continuous latent process. The proposed approach is able to capture the local sensitivity of Gaussian and non-Gaussian wind characteristics such as speed and threshold exceedances over a large simulation domain, and a continuous underlying process also allows us to assess the effect of different spatial resolutions. Our results indicate that (1) the non-local planetary boundary layer scheme and high spatial resolution are both instrumental in capturing wind speed and energy (especially over complex mountainous terrain), and (2) the impact of planetary boundary layer scheme and resolution on Saudi Arabia’s planned wind farms is small (at most 1.4%). Thus, our results lend support for the construction of these wind farms in the next decade. © 2021, CC BY-NC-ND.

关键词： Sensitivity analysis

Dimension reduction of dynamical systems on networks with leading and non-leading eigenvectors of adjacency matrices

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arXiv 2022年

作者： Masuda, Naoki Kundu, Prosenjit Department of Mathematics State University of New York BuffaloNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo BuffaloNY14260-5030 United States

Dimension reduction techniques for dynamical systems on networks are considered to promote our understanding of the original high-dimensional dynamics. One strategy of dimension reduction is to derive a low-dimensional dynamical system whose behavior approximates the observables of the original dynamical system that are weighted linear summations of the state variables at the different nodes. Recently proposed methods use the leading eigenvector of the adjacency matrix of the network as the mixture weights to obtain such observables. In the present study, we explore performances of this type of one-dimensional reductions of dynamical systems on networks when we use non-leading eigenvectors of the adjacency matrix as the mixture weights. Our theory predicts that non-leading eigenvectors can be more efficient than the leading eigenvector and enables us to select the eigenvector minimizing the error. We numerically verify that the optimal non-leading eigenvector outperforms the leading eigenvector for some dynamical systems and networks. We also argue that, despite our theory, it is practically better to use the leading eigenvector as the mixture weights to avoid misplacing the bifurcation point too distantly and to be resistant against dynamical noise. © 2022, CC BY.

关键词： Eigenvalues and eigenfunctions

Early Warnings for Multistage Transitions in Dynamics on Networks

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arXiv 2022年

作者： MacLaren, Neil G. Kundu, Prosenjit Masuda, Naoki Department of Mathematics State University of New York BuffaloNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo BuffaloNY14260-5030 United States

Successfully anticipating sudden major changes in complex systems is a practical concern. Such complex systems often form a heterogeneous network, which may show multistage transitions in which some nodes experience a regime shift earlier than others as an environment gradually changes. Here we investigate early warning signals for networked systems undergoing a multistage transition. We found that knowledge of both the ongoing multistage transition and network structure enables us to calculate effective early warning signals for multistage transitions. Furthermore, we found that small subsets of nodes could anticipate transitions as well as or even better than using all the nodes. Even if we fix the network and dynamical system, no single best subset of nodes provides good early warning signals, and a good choice of sentinel nodes depends on the tipping direction and the current stage of the dynamics within a multistage transition, which we systematically characterize. © 2022, CC BY.

关键词： Dynamics