Solving partial differential equations (PDEs) is a common task in numerical mathematics and scientific computing. Typical discretization schemes, for example, finite element (FE), finite volume (FV), or finite difference (FD) methods, have the disadvantage that the computations have to be repeated once the boundary conditions (BCs) or the geometry change slightly; typical examples requiring the solution of many similar problems are time-dependent and inverse problems or uncertainty quantification.

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A computational framework is presented to numerically simulate the effects of antihypertensive drugs, in particular calcium channel blockers, on the mechanical response of arterial walls. A stretch-dependent smooth muscle model by Uhlmann and Balzani is modified to describe the interaction of pharmacological drugs and the inhibition of smooth muscle activation. The coupled deformation-diffusion problem is then solved using the finite element software FEDDLib and overlapping Schwarz preconditioners from the Trilinos package FROSch. These preconditioners include highly scalable parallel GDSW (generalized Dryja–Smith–Widlund) and RGDSW (reduced GDSW) preconditioners. Simulation results show the expected increase in the lumen diameter of an idealized artery due to the drug-induced reduction of smooth muscle contraction, as well as a decrease in the rate of arterial contraction in the presence of calcium channel blockers. Strong and weak parallel scalability of the resulting computational implementation are also analyzed.

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Monolithic fluid–structure interaction (FSI) of blood flow with arterial walls is considered, making use of sophisticated nonlinear wall models. These incorporate the effects of almost incompressibility as well as of the anisotropy caused by embedded collagen fibers. In the literature, relatively simple structural models such as Neo-Hooke are often considered for FSI with arterial walls. Such models lack, both, anisotropy and incompressibility. In this paper, numerical simulations of idealized heart beats in a curved benchmark geometry, using simple and sophisticated arterial wall models, are compared: we consider three different almost incompressible, anisotropic arterial wall models as a reference and, for comparison, a simple, isotropic Neo-Hooke model using four different parameter sets. The simulations show significant quantitative and qualitative differences in the stresses and displacements as well as the lumen cross sections. For the Neo-Hooke models, a significantly larger amplitude in the in- and outflow areas during the heart beat is observed, presumably due to the lack of fiber stiffening. For completeness, we also consider a linear elastic wall using 16 different parameter sets. However, using our benchmark setup, we were not successful in achieving good agreement with our nonlinear reference calculation.

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The Fast and Robust Overlapping Schwarz framework [7, 8], which is part of the Trilinos Software library [18], contains a parallel implementation of the generalized Dryja–Smith–Widlund (GDSW) preconditioner.

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A new reduced-dimension adaptive generalized Dryja-Smith-Widlund (GDSW) overlapping Schwarz method for linear second-order elliptic problems in three dimensions is introduced. It is robust with respect to large contrasts of the coefficients of the partial differential equations. The condition number bound of the new method is shown to be independent of the coefficient contrast and only dependent on a user-prescribed tolerance. The interface of the nonoverlapping domain decomposition is partitioned into nonoverlapping patches. The new coarse space is obtained by selecting a few eigenvectors of certain local eigenproblems which are defined on these patches. These eigenmodes are energy-minimally extended to the interior of the nonoverlapping subdomains and added to the coarse space. By using a new interface decomposition, the reduced-dimension adaptive GDSW overlapping Schwarz method usually has a smaller coarse space than existing GDSW and adaptive GDSW domain decomposition methods. A robust condition number estimate is proven for the new reduced-dimension adaptive GDSW method which is also valid for existing adaptive GDSW methods. Numerical results for the equations of isotropic linear elasticity in three dimensions confirming the theoretical findings are presented.

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A convolution neural network (CNN)-based approach for the construction of reduced order surrogate models for computational fluid dynamics (CFD) simulations is introduced; it is inspired by the approach of Guo, Li, and Iori [X. Guo, W. Li, and F. Iorio, Convolutional neural networks for steady flow approximation, in Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, KDD '16, New York, USA, 2016, ACM, pp. 481–490]. In particular, the neural networks are trained in order to predict images of the flow field in a channel with varying obstacle based on an image of the geometry of the channel. A classical CNN with bottleneck structure and a U-Net are compared while varying the input format, the number of decoder paths, as well as the loss function used to train the networks. This approach yields very low prediction errors, in particular, when using the U-Net architecture. Furthermore, the models are also able to generalize to unseen geometries of the same type. A transfer learning approach enables the model to be trained to a new type of geometries with very low training cost. Finally, based on this transfer learning approach, a sequential learning strategy is introduced, which significantly reduces the amount of necessary training data.@en

In this article, different nonlinear domain decomposition methods are applied to nonlinear problems with highly heterogeneous coefficient functions with jumps. In order to obtain a robust solver with respect to nonlinear as well as linear convergence, adaptive coarse spaces are employed. First, as an example for a nonlinearly left-preconditioned domain decomposition method, the two-level restricted nonlinear Schwarz method H1-RASPEN (Hybrid Restricted Additive Schwarz Preconditioned Exact Newton) is combined with an adaptive GDSW (generalized Dryja-Smith-Widlund) coarse space. Second, as an example for a nonlinearly right-preconditioned domain decomposition method, a nonlinear FETI-DP (Finite Element Tearing and Interconnecting-Dual Primal) method is equipped with an edge-based adaptive coarse space. Both approaches are compared with the respective nonlinear domain decomposition methods with classical coarse spaces as well as with the respective Newton-Krylov methods with adaptive coarse spaces. For some two-dimensional p-Laplace model problems with different spatial coefficient distributions, it can be observed that the best linear and nonlinear convergence can only be obtained when combining the nonlinear domain decomposition methods with adaptive coarse spaces.

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For complex model problems with coefficient or material distributions with large jumps along or across the domain decomposition interface, the convergence rate of classic domain decomposition methods for scalar elliptic problems usually deteriorates. In particular, the classic condition number bounds [1, 12] will depend on the contrast of the coefficient function. As a remedy, different adaptive coarse spaces, e.g. [4, 13], have been developed which are obtained by solving certain generalized eigenvalue problems on local parts of the interface, i.e., edges and/or faces.

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The course of an epidemic can often be successfully described mathematically using compartment models. These models result in a system of ordinary differential equations. Two well-known examples are the SIR and the SEIR models. The transition rates between the different compartments are defined by certain parameters that are specific for the respective virus. Often, these parameters are known from the literature or can be determined using statistics. However, the contact rate or the related effective reproduction number are in general not constant in time and thus cannot easily be determined. Here, a new machine learning approach based on physics-informed neural networks is presented that can learn the contact rate from given data for the dynamical systems given by the SIR and SEIR models. The new method generalizes an already known approach for the identification of constant parameters to the variable or time-dependent case. After introducing the new method, it is tested for synthetic data generated by the numerical solution of SIR and SEIR models. The case of exact and perturbed data is considered. In all cases, the contact rate can be learned very satisfactorily. Finally, the SEIR model in combination with physics-informed neural networks is used to learn the contact rate for COVID-19 data given by the course of the epidemic in Germany. The simulation of the number of infected individuals over the course of the epidemic, using the learned contact rate, shows a very promising accordance with the data.

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Scientific machine learning (SciML), an area of research where techniques from machine learning and scientific computing are combined, has become of increasing importance and receives growing attention. Here, our focus is on a very specific area within SciML given by the combination of domain decomposition methods (DDMs) with machine learning techniques for the solution of partial differential equations. The aim of the present work is to make an attempt of providing a review of existing and also new approaches within this field as well as to present some known results in a unified framework; no claim of completeness is made. As a concrete example of machine learning enhanced DDMs, an approach is presented which uses neural networks to reduce the computational effort in adaptive DDMs while retaining their robustness. More precisely, deep neural networks are used to predict the geometric location of constraints which are needed to define a robust coarse space. Additionally, two recently published deep domain decomposition approaches are presented in a unified framework. Both approaches use physics-constrained neural networks to replace the discretization and solution of the subdomain problems of a given decomposition of the computational domain. Finally, a brief overview is given of several further approaches which combine machine learning with ideas from DDMs to either increase the performance of already existing algorithms or to create completely new methods.

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Computational Fluid Dynamics (CFD) simulations are a numerical tool to model and analyze the behavior of fluid flow. However, accurate simulations are generally very costly because they require high grid resolutions. In this paper, an alternative approach for computing flow predictions using Convolutional Neural Networks (CNNs) is described; in particular, a classical CNN as well as the U-Net architecture are used. First, the networks are trained in an expensive offline phase using flow fields computed by CFD simulations. Afterwards, the evaluation of the trained neural networks is very cheap. Here, the focus is on the dependence of the stationary flow in a channel on variations of the shape and the location of an obstacle. CNNs perform very well on validation data, where the averaged error for the best networks is below 3%. In addition to that, they also generalize very well to new data, with an averaged error below 10%.

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Different parallel two-level overlapping Schwarz preconditioners with Generalized Dryja–Smith–Widlund (GDSW) and Reduced dimension GDSW (RGDSW) coarse spaces for elasticity problems are considered. GDSW type coarse spaces can be constructed from the fully assembled system matrix, but they additionally need the index set of the interface of the corresponding nonoverlapping domain decomposition and the null space of the elasticity operator, i.e., the rigid body motions. In this paper, fully algebraic variants, which are constructed solely from the uniquely distributed system matrix, are compared to the classical variants which make use of this additional information; the fully algebraic variants use an approximation of the interface and an incomplete algebraic null space. Nevertheless, the parallel performance of the fully algebraic variants is competitive compared to the classical variants for a stationary homogeneous model problem and a dynamic heterogenous model problem with coefficient jumps in the shear modulus; the largest parallel computations were performed on 4096 MPI (Message Passing Interface) ranks. The parallel implementations are based on the Trilinos package FROSch.

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The convergence rate of classic domain decomposition methods in general deteriorates severely for large discontinuities in the coefficient functions of the considered partial differential equation. To retain the robustness for such highly heterogeneous problems, the coarse space can be enriched by additional coarse basis functions. These can be obtained by solving local generalized eigenvalue problems on subdomain edges. In order to reduce the number of eigenvalue problems and thus the computational cost, we use a neural network to predict the geometric location of critical edges, i.e., edges where the eigenvalue problem is indispensable. As input data for the neural network, we use function evaluations of the coefficient function within the two subdomains adjacent to an edge. In the present article, we examine the effect of computing the input data only in a neighborhood of the edge, i.e., on slabs next to the edge. We show numerical results for both the training data as well as for a concrete test problem in form of a microsection subsection for linear elasticity problems. We observe that computing the sampling points only in one half or one quarter of each subdomain still provides robust algorithms.

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The hybrid ML-FETI-DP algorithm combines the advantages of adaptive coarse spaces in domain decomposition methods and certain supervised machine learning techniques. Adaptive coarse spaces ensure robustness of highly scalable domain decomposition solvers, even for highly heterogeneous coefficient distributions with arbitrary coefficient jumps. However, their construction requires the setup and solution of local generalized eigenvalue problems, which is typically computationally expensive. The idea of ML-FETI-DP is to interpret the coefficient distribution as image data and predict whether an eigenvalue problem has to be solved or can be neglected while still maintaining robustness of the adaptive FETI-DP method. For this purpose, neural networks are used as image classifiers. In the present work, the ML-FETI-DP algorithm is extended to three dimensions, which requires both a complex data preprocessing procedure to construct consistent input data for the neural network as well as a representative training and validation data set to ensure generalization properties of the machine learning model. Numerical experiments for stationary diffusion and linear elasticity problems with realistic coefficient distributions show that a large number of eigenvalue problems can be saved; in the best case of the numerical results presented here, 97% of the eigenvalue problems can be avoided being set up and solved.@en

The convergence rate of domain decomposition methods is generally determined by the eigenvalues of the preconditioned system. For second-order elliptic partial differential equations, coefficient discontinuities with a large contrast can lead to a deterioration of the convergence rate. Only by implementing an appropriate coarse space, or second level, a robust domain decomposition method can be obtained. In this article, a new frugal coarse space for FETI-DP (Finite Element Tearing and Interconnecting-Dual Primal) and BDDC (Balancing Domain Decomposition by Constraints) methods is presented, which has a lower set-up cost than competing adaptive coarse spaces. In particular, in contrast to adaptive coarse spaces, it does not require the solution of any local generalized eigenvalue problems. The approach considered here aims at a low-dimensional approximation of the adaptive coarse space by using appropriate weighted averages, and it is robust for a broad range of coefficient distributions for diffusion and elasticity problems. However, in general, for completely arbitrary coefficient distributions with high contrast, some additional, adaptively chosen constraints are necessary in order to guarantee robustness. In this article, the robustness is heuristically justified as well as numerically shown for several coefficient distributions. The new coarse space is compared to adaptive coarse spaces, and parallel scalability up to 262 144 parallel cores for a parallel BDDC implementation with the new coarse space is shown. The superiority of the new coarse space over classic coarse spaces with respect to parallel weak scalability and time-to-solution is confirmed by numerical experiments. Since the new frugal coarse space is computationally inexpensive, it could serve as a new default coarse space, which, for very challenging coefficient distributions, could then still be enhanced by adaptively chosen constraints.

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For second order elliptic partial differential equations, such as diffusion or elasticity, with arbitrary and high coefficient jumps, the convergence rate of domain decomposition methods with classical coarse spaces typically deteriorates. One remedy is the use of adaptive coarse spaces, which use eigenfunctions computed from local generalized eigenvalue problems to enrich the standard coarse space; see, e.g., [19, 6, 5, 4, 22, 23, 3, 16, 17, 14, 7, 8, 24, 1, 20, 2, 13, 21, 10, 9, 11]. This typically results in a condition number estimate of the form

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This article describes a parallel implementation of a two-level overlapping Schwarz preconditioner with the GDSW (Generalized Dryja–Smith–Widlund) coarse space described in previous work [12, 10, 15] into the Trilinos framework; cf. [16]. The software is a significant improvement of a previous implementation [12]; see Sec. 4 for results on the improved performance.

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The GDSW (Generalized Dryja–Smith–Widlund) preconditioner is a two-level overlapping Schwarz domain decomposition preconditioner [23] with exact local solvers [5, 4].

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Monolithic preconditioners for incompressible fluid flow problems can significantly improve the convergence speed compared with preconditioners based on incomplete block factorizations. However, the computational costs for the setup and the application of monolithic preconditioners are typically higher. In this article, several techniques are applied to monolithic two-level generalized Dryja-Smith-Widlund (GDSW) preconditioners to further improve the convergence speed and the computing time. In particular, reduced dimension GDSW coarse spaces, restricted and scaled versions of the first level, hybrid, and parallel coupling of the levels, and recycling strategies are investigated. Using a combination of all these improvements, for a small time-dependent Navier-Stokes problem on 240 message passing interface (MPI) ranks, a reduction of 86% of the time-to-solution can be obtained. Even without applying recycling strategies, the time-to-solution can be reduced by more than 50% for a larger steady Stokes problem on 4608 MPI ranks. For the largest problems with 11 979 MPI ranks, the scalability deteriorates drastically for the monolithic GDSW coarse space. On the other hand, using the reduced dimension coarse spaces, good scalability up to 11 979 MPI ranks, which corresponds to the largest problem configuration fitting on the employed supercomputer, could be achieved.

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The convergence rate of classical domain decomposition methods for diffusion or elasticity problems usually deteriorates when large coefficient jumps occur along or across the interface between subdomains. In fact, the constant in the classical condition number bounds [11, 12] will depend on the coefficient jump.

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