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- ItemInfluence of cell shape, inhomogeneities and diffusion barriers in cell polarization models(Philadelphia, Pa. : IOP Publ., 2015) Giese, Wolfgang; Eigel, Martin; Westerheide, Sebastian; Engwer, Christian; Klipp, EddaIn silico experiments bear the potential for further understanding of biological transport processes by allowing a systematic modification of any spatial property and providing immediate simulation results. Cell polarization and spatial reorganization of membrane proteins are fundamental for cell division, chemotaxis and morphogenesis. We chose the yeast Saccharomyces cerevisiae as an exemplary model system which entails the shuttling of small Rho GTPases such as Cdc42 and Rho, between an active membrane-bound form and an inactive cytosolic form. We used partial differential equations to describe the membrane-cytosol shuttling of proteins. In this study, a consistent extension of a class of 1D reaction-diffusion systems into higher space dimensions is suggested. The membrane is modeled as a thin layer to allow for lateral diffusion and the cytosol is modeled as an enclosed volume. Two well-known polarization mechanisms were considered. One shows the classical Turing-instability patterns, the other exhibits wave-pinning dynamics. For both models, we investigated how cell shape and diffusion barriers like septin structures or bud scars influence the formation of signaling molecule clusters and subsequent polarization. An extensive set of in silico experiments with different modeling hypotheses illustrated the dependence of cell polarization models on local membrane curvature, cell size and inhomogeneities on the membrane and in the cytosol. In particular, the results of our computer simulations suggested that for both mechanisms, local diffusion barriers on the membrane facilitate Rho GTPase aggregation, while diffusion barriers in the cytosol and cell protrusions limit spontaneous molecule aggregations of active Rho GTPase locally.
- ItemA local hybrid surrogate-based finite element tearing interconnecting dual-primal method for nonsmooth random partial differential equations(Chichester [u.a.] : Wiley, 2021) Eigel, Martin; Gruhlke, RobertA domain decomposition approach for high-dimensional random partial differential equations exploiting the localization of random parameters is presented. To obtain high efficiency, surrogate models in multielement representations in the parameter space are constructed locally when possible. The method makes use of a stochastic Galerkin finite element tearing interconnecting dual-primal formulation of the underlying problem with localized representations of involved input random fields. Each local parameter space associated to a subdomain is explored by a subdivision into regions where either the parametric surrogate accuracy can be trusted or where instead one has to resort to Monte Carlo. A heuristic adaptive algorithm carries out a problem-dependent hp-refinement in a stochastic multielement sense, anisotropically enlarging the trusted surrogate region as far as possible. This results in an efficient global parameter to solution sampling scheme making use of local parametric smoothness exploration for the surrogate construction. Adequately structured problems for this scheme occur naturally when uncertainties are defined on subdomains, for example, in a multiphysics setting, or when the Karhunen–Loève expansion of a random field can be localized. The efficiency of the proposed hybrid technique is assessed with numerical benchmark problems illustrating the identification of trusted (possibly higher order) surrogate regions and nontrusted sampling regions. © 2020 The Authors. International Journal for Numerical Methods in Engineering published by John Wiley & Sons Ltd.
- ItemConvergence bounds for empirical nonlinear least-squares(Les Ulis : EDP Sciences, 2022) Eigel, Martin; Schneider, Reinhold; Trunschke, PhilippWe consider best approximation problems in a nonlinear subset ℳ of a Banach space of functions (𝒱,∥•∥). The norm is assumed to be a generalization of the L 2-norm for which only a weighted Monte Carlo estimate ∥•∥n can be computed. The objective is to obtain an approximation v ∈ ℳ of an unknown function u ∈ 𝒱 by minimizing the empirical norm ∥u − v∥n. We consider this problem for general nonlinear subsets and establish error bounds for the empirical best approximation error. Our results are based on a restricted isometry property (RIP) which holds in probability and is independent of the specified nonlinear least squares setting. Several model classes are examined and the analytical statements about the RIP are compared to existing sample complexity bounds from the literature. We find that for well-studied model classes our general bound is weaker but exhibits many of the same properties as these specialized bounds. Notably, we demonstrate the advantage of an optimal sampling density (as known for linear spaces) for sets of functions with sparse representations.
- ItemNumerical upscaling of parametric microstructures in a possibilistic uncertainty framework with tensor trains(Heidelberg : Springer, 2022) Eigel, Martin; Gruhlke, Robert; Moser, Dieter; Grasedyck, LarsA fuzzy arithmetic framework for the efficient possibilistic propagation of shape uncertainties based on a novel fuzzy edge detection method is introduced. The shape uncertainties stem from a blurred image that encodes the distribution of two phases in a composite material. The proposed framework employs computational homogenisation to upscale the shape uncertainty to a effective material with fuzzy material properties. For this, many samples of a linear elasticity problem have to be computed, which is significantly sped up by a highly accurate low-rank tensor surrogate. To ensure the continuity of the underlying mapping from shape parametrisation to the upscaled material behaviour, a diffeomorphism is constructed by generating an appropriate family of meshes via transformation of a reference mesh. The shape uncertainty is then propagated to measure the distance of the upscaled material to the isotropic and orthotropic material class. Finally, the fuzzy effective material is used to compute bounds for the average displacement of a non-homogenized material with uncertain star-shaped inclusion shapes.
- ItemAdaptive stochastic Galerkin FEM for lognormal coefficients in hierarchical tensor representations(Berlin ; Heidelberg : Springer, 2020) Eigel, Martin; Marschall, Manuel; Pfeffer, Max; Schneider, ReinholdStochastic Galerkin methods for non-affine coefficient representations are known to cause major difficulties from theoretical and numerical points of view. In this work, an adaptive Galerkin FE method for linear parametric PDEs with lognormal coefficients discretized in Hermite chaos polynomials is derived. It employs problem-adapted function spaces to ensure solvability of the variational formulation. The inherently high computational complexity of the parametric operator is made tractable by using hierarchical tensor representations. For this, a new tensor train format of the lognormal coefficient is derived and verified numerically. The central novelty is the derivation of a reliable residual-based a posteriori error estimator. This can be regarded as a unique feature of stochastic Galerkin methods. It allows for an adaptive algorithm to steer the refinements of the physical mesh and the anisotropic Wiener chaos polynomial degrees. For the evaluation of the error estimator to become feasible, a numerically efficient tensor format discretization is developed. Benchmark examples with unbounded lognormal coefficient fields illustrate the performance of the proposed Galerkin discretization and the fully adaptive algorithm.
- ItemLow-rank tensor reconstruction of concentrated densities with application to Bayesian inversion(Dordrecht [u.a.] : Springer Science + Business Media B.V, 2022) Eigel, Martin; Gruhlke, Robert; Marschall, ManuelThis paper presents a novel method for the accurate functional approximation of possibly highly concentrated probability densities. It is based on the combination of several modern techniques such as transport maps and low-rank approximations via a nonintrusive tensor train reconstruction. The central idea is to carry out computations for statistical quantities of interest such as moments based on a convenient representation of a reference density for which accurate numerical methods can be employed. Since the transport from target to reference can usually not be determined exactly, one has to cope with a perturbed reference density due to a numerically approximated transport map. By the introduction of a layered approximation and appropriate coordinate transformations, the problem is split into a set of independent approximations in seperately chosen orthonormal basis functions, combining the notions h- and p-refinement (i.e. “mesh size” and polynomial degree). An efficient low-rank representation of the perturbed reference density is achieved via the Variational Monte Carlo method. This nonintrusive regression technique reconstructs the map in the tensor train format. An a priori convergence analysis with respect to the error terms introduced by the different (deterministic and statistical) approximations in the Hellinger distance and the Kullback–Leibler divergence is derived. Important applications are presented and in particular the context of Bayesian inverse problems is illuminated which is a main motivation for the developed approach. Several numerical examples illustrate the efficacy with densities of different complexity and degrees of perturbation of the transport to the reference density. The (superior) convergence is demonstrated in comparison to Monte Carlo and Markov Chain Monte Carlo methods.
- ItemNumerical upscaling of parametric microstructures in a possibilistic uncertainty framework with tensor trains(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2021) Eigel, Martin; Gruhlke, Robert; Moser, DieterWe develop a new fuzzy arithmetic framework for efficient possibilistic uncertainty quantification. The considered application is an edge detection task with the goal to identify interfaces of blurred images. In our case, these represent realisations of composite materials with possibly very many inclusions. The proposed algorithm can be seen as computational homogenisation and results in a parameter dependent representation of composite structures. For this, many samples for a linear elasticity problem have to be computed, which is significantly sped up by a highly accurate low-rank tensor surrogate. To ensure the continuity of the underlying effective material tensor map, an appropriate diffeomorphism is constructed to generate a family of meshes reflecting the possible material realisations. In the application, the uncertainty model is propagated through distance maps with respect to consecutive symmetry class tensors. Additionally, the efficacy of the best/worst estimate analysis of the homogenisation map as a bound to the average displacement for chessboard like matrix composites with arbitrary star-shaped inclusions is demonstrated.
- ItemLow rank surrogates for polymorphic fields with application to fuzzy-stochastic partial differential equations(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2019) Eigel, Martin; Grasedyck, Lars; Gruhlke, Robert; Moser, DieterWe consider a general form of fuzzy-stochastic PDEs depending on the interaction of probabilistic and non-probabilistic ("possibilistic") influences. Such a combined modelling of aleatoric and epistemic uncertainties for instance can be applied beneficially in an engineering context for real-world applications, where probabilistic modelling and expert knowledge has to be accounted for. We examine existence and well-definedness of polymorphic PDEs in appropriate function spaces. The fuzzy-stochastic dependence is described in a high-dimensional parameter space, thus easily leading to an exponential complexity in practical computations. To aleviate this severe obstacle in practise, a compressed low-rank approximation of the problem formulation and the solution is derived. This is based on the Hierarchical Tucker format which is constructed with solution samples by a non-intrusive tensor reconstruction algorithm. The performance of the proposed model order reduction approach is demonstrated with two examples. One of these is the ubiquitous groundwater flow model with Karhunen-Loeve coefficient field which is generalized by a fuzzy correlation length.
- ItemPricing high-dimensional Bermudan options with hierarchical tensor formats(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2021) Bayer, Christian; Eigel, Martin; Sallandt, Leon; Trunschke, PhilippAn efficient compression technique based on hierarchical tensors for popular option pricing methods is presented. It is shown that the ``curse of dimensionality" can be alleviated for the computation of Bermudan option prices with the Monte Carlo least-squares approach as well as the dual martingale method, both using high-dimensional tensorized polynomial expansions. This discretization allows for a simple and computationally cheap evaluation of conditional expectations. Complexity estimates are provided as well as a description of the optimization procedures in the tensor train format. Numerical experiments illustrate the favourable accuracy of the proposed methods. The dynamical programming method yields results comparable to recent Neural Network based methods.
- ItemDynamical low-rank approximations of solutions to the Hamilton--Jacobi--Bellman equation(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2021) Eigel, Martin; Schneider, Reinhold; Sommer, DavidWe present a novel method to approximate optimal feedback laws for nonlinar optimal control basedon low-rank tensor train (TT) decompositions. The approach is based on the Dirac-Frenkel variationalprinciple with the modification that the optimisation uses an empirical risk. Compared to currentstate-of-the-art TT methods, our approach exhibits a greatly reduced computational burden whileachieving comparable results. A rigorous description of the numerical scheme and demonstrations ofits performance are provided.