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Graph Neural Networks (GNNs) have established themselves as the preferred methodology in a multitude of domains, ranging from computer vision to computational biology, especially in contexts where data inherently conform to graph structures. While many existing methods have endeavored to model GNNs using various techniques, a prevalent challenge they grapple with is the issue of over-smoothing. This paper presents new Graph Neural Network models that incorporate two first-order Partial Differential Equations (PDEs). These models do not increase complexity but effectively mitigate the over-smoothing problem. Our experimental findings highlight the capacity of our new PDE model to achieve comparable results with higher-order PDE models and fix the over-smoothing problem up to 64 layers. These results underscore the adaptability and versatility of GNNs, indicating that unconventional approaches can yield outcomes on par with established techniques.

Algebraic multigrid (AMG) is known to be an effective solver for many sparse symmetric positive definite (SPD) linear systems. For SPD systems, the convergence theory of AMG is well-understood in terms of the $A$-norm, but in a nonsymmetric setting, such an energy norm is non-existent. For this reason, convergence of AMG for nonsymmetric systems of equations remains an open area of research. A particular aspect missing from theory of nonsymmetric and indefinite AMG is the incorporation of general relaxation schemes. In the SPD setting, the classical form of optimal AMG interpolation provides a useful insight in determining the best possible two-grid convergence rate of a method based on an arbitrary symmetrized relaxation scheme. In this work, we discuss a generalization of the optimal AMG convergence theory targeting nonsymmetric problems, using a certain matrix-induced orthogonality of the left and right eigenvectors of a generalized eigenvalue problem relating the system matrix and relaxation operator. We show that using this generalization of the optimal convergence theory, one can obtain a measure of the spectral radius of the two grid error transfer operator that is mathematically equivalent to the derivation in the SPD setting for optimal interpolation, which instead uses norms. In addition, this generalization of the optimal AMG convergence theory can be further extended for symmetric indefinite problems, such as those arising from saddle point systems so that one can obtain a precise convergence rate of the resulting two-grid method based on optimal interpolation. We provide supporting numerical examples of the convergence theory for nonsymmetric advection-diffusion problems, two-dimensional Dirac equation motivated by $\gamma_5$-symmetry, and the mixed Darcy flow problem corresponding to a saddle point system., Comment: 20 pages, 5 figures, submitted for publication in the SIAM journal on scientific computing, copper mountain special section, iterative methods, 2024

Anderson acceleration (AA) is widely used for accelerating the convergence of an underlying fixed-point iteration $\bm{x}_{k+1} = \bm{q}( \bm{x}_{k} )$, $k = 0, 1, \ldots$, with $\bm{x}_k \in \mathbb{R}^n$, $\bm{q} \colon \mathbb{R}^n \to \mathbb{R}^n$. Despite AA's widespread use, relatively little is understood theoretically about the extent to which it may accelerate the underlying fixed-point iteration. To this end, we analyze a restarted variant of AA with a restart size of one, a method closely related to GMRES(1). We consider the case of $\bm{q}( \bm{x} ) = M \bm{x} + \bm{b}$ with matrix $M \in \mathbb{R}^{n \times n}$ either symmetric or skew-symmetric. For both classes of $M$ we compute the worst-case root-average asymptotic convergence factor of the AA method, partially relying on conjecture in the symmetric setting, proving that it is strictly smaller than that of the underlying fixed-point iteration. For symmetric $M$, we show that the AA residual iteration corresponds to a fixed-point iteration for solving an eigenvector-dependent nonlinear eigenvalue problem (NEPv), and we show how this can result in the convergence factor strongly depending on the initial iterate, which we quantify exactly in certain special cases. Conversely, for skew-symmetric $M$ we show that the AA residual iteration is closely related to a power iteration for $M$, and how this results in the convergence factor being independent of the initial iterate. Supporting numerical results are given, which also indicate the theory is applicable to the more general setting of nonlinear $\bm{q}$ with Jacobian at the fixed point that is symmetric or skew symmetric., Comment: This version is a significant update of previous versions, including changes to the title and many other major changes throughout the document

This paper focuses on developing a reduction-based algebraic multigrid method that is suitable for solving general (non)symmetric linear systems and is naturally robust from pure advection to pure diffusion. Initial motivation comes from a new reduction-based algebraic multigrid (AMG) approach, $\ell$AIR (local approximate ideal restriction), that was developed for solving advection-dominated problems. Though this new solver is very effective in the advection dominated regime, its performance degrades in cases where diffusion becomes dominant. This is consistent with the fact that in general, reduction-based AMG methods tend to suffer from growth in complexity and/or convergence rates as the problem size is increased, especially for diffusion dominated problems in two or three dimensions. Motivated by the success of $\ell$AIR in the advective regime, our aim in this paper is to generalize the AIR framework with the goal of improving the performance of the solver in diffusion dominated regimes. To do so, we propose a novel way to combine mode constraints as used commonly in energy minimization AMG methods with the local approximation of ideal operators used in $\ell$AIR. The resulting constrained $\ell$AIR (C$\ell$AIR) algorithm is able to achieve fast scalable convergence on advective and diffusive problems. In addition, it is able to achieve standard low complexity hierarchies in the diffusive regime through aggressive coarsening, something that has been previously difficult for reduction-based methods., Comment: Revised form published in the SIAM Journal on Scientific computing (SPECIAL SECTION Copper Mountain 2023), 22 pages, 7 Figures

Anderson acceleration (AA) is widely used for accelerating the convergence of nonlinear fixed-point methods $x_{k+1}=q(x_{k})$, $x_k \in \mathbb{R}^n$, but little is known about how to quantify the convergence acceleration provided by AA. As a roadway towards gaining more understanding of convergence acceleration by AA, we study AA($m$), i.e., Anderson acceleration with finite window size $m$, applied to the case of linear fixed-point iterations $x_{k+1}=M x_{k}+b$. We write AA($m$) as a Krylov method with polynomial residual update formulas, and derive recurrence relations for the AA($m$) polynomials. Writing AA($m$) as a Krylov method immediately implies that $k$ iterations of AA($m$) cannot produce a smaller residual than $k$ iterations of GMRES without restart (but without implying anything about the relative convergence speed of (windowed) AA($m$) versus restarted GMRES($m$)). We find that the AA($m$) residual polynomials observe a periodic memory effect where increasing powers of the error iteration matrix $M$ act on the initial residual as the iteration number increases. We derive several further results based on these polynomial residual update formulas, including orthogonality relations, a lower bound on the AA(1) acceleration coefficient $\beta_k$, and explicit nonlinear recursions for the AA(1) residuals and residual polynomials that do not include the acceleration coefficient $\beta_k$. Using these recurrence relations we also derive new residual convergence bounds for AA(1) in the linear case, demonstrating how the per-iteration residual reduction $||r_{k+1}||/||r_{k}||$ depends strongly on the residual reduction in the previous iteration and on the angle between the prior residual vectors $r_k$ and $r_{k-1}$. We apply these results to study the influence of the initial guess on the asymptotic convergence factor of AA(1), and to study AA(1) residual convergence patterns., Comment: this version resubmitted to journal on Nov 22, 2022

Fully implicit Runge-Kutta (IRK) methods have many desirable accuracy and stability properties as time integration schemes, but high-order IRK methods are not commonly used in practice with large-scale numerical PDEs because of the difficulty of solving the stage equations. This paper introduces a theoretical and algorithmic framework for solving the nonlinear equations that arise from IRK methods (and discontinuous Galerkin discretizations in time) applied to nonlinear numerical PDEs, including PDEs with algebraic constraints. Several new linearizations of the nonlinear IRK equations are developed, offering faster and more robust convergence than the often-considered simplified Newton, as well as an effective preconditioner for the true Jacobian if exact Newton iterations are desired. Inverting these linearizations requires solving a set of block 2x2 systems. Under quite general assumptions, it is proven that the preconditioned 2x2 operator's condition number is bounded by a small constant close to one, independent of the spatial discretization, spatial mesh, and time step, and with only weak dependence on the number of stages or integration accuracy. Moreover, the new method is built using the same preconditioners needed for backward Euler-type time stepping schemes, so can be readily added to existing codes. The new methods are applied to several challenging fluid flow problems, including the compressible Euler and Navier Stokes equations, and the vorticity-streamfunction formulation of the incompressible Euler and Navier Stokes equations. Up to 10th-order accuracy is demonstrated using Gauss IRK, while in all cases 4th-order Gauss IRK requires roughly half the number of preconditioner applications as required by standard SDIRK methods., Comment: 30 pages, accepted to SISC

Fully implicit Runge-Kutta (IRK) methods have many desirable properties as time integration schemes in terms of accuracy and stability, but high-order IRK methods are not commonly used in practice with numerical PDEs due to the difficulty of solving the stage equations. This paper introduces a theoretical and algorithmic preconditioning framework for solving the systems of equations that arise from IRK methods applied to linear numerical PDEs (without algebraic constraints). This framework also naturally applies to discontinuous Galerkin discretizations in time. Under quite general assumptions on the spatial discretization that yield stable time integration, the preconditioned operator is proven to have condition number bounded by a small, order-one constant, independent of the spatial mesh and time-step size, and with only weak dependence on number of stages/polynomial order; for example, the preconditioned operator for 10th-order Gauss IRK has condition number less than two, independent of the spatial discretization and time step. The new method can be used with arbitrary existing preconditioners for backward Euler-type time stepping schemes, and is amenable to the use of three-term recursion Krylov methods when the underlying spatial discretization is symmetric. The new method is demonstrated to be effective on various high-order finite-difference and finite-element discretizations of linear parabolic and hyperbolic problems, demonstrating fast, scalable solution of up to 10th order accuracy. The new method consistently outperforms existing block preconditioning approaches, and in several cases, the new method can achieve 4th-order accuracy using Gauss integration with roughly half the number of preconditioner applications and wallclock time as required using standard diagonally implicit RK methods., Comment: 30 pages, accepted to SISC

Parallel-in-time methods, such as multigrid reduction-in-time (MGRIT) and Parareal, provide an attractive option for increasing concurrency when simulating time-dependent PDEs in modern high-performance computing environments. While these techniques have been very successful for parabolic equations, it has often been observed that their performance suffers dramatically when applied to advection-dominated problems or purely hyperbolic PDEs using standard rediscretization approaches on coarse grids. In this paper, we apply MGRIT or Parareal to the constant-coefficient linear advection equation, appealing to existing convergence theory to provide insight into the typically non-scalable or even divergent behavior of these solvers for this problem. To overcome these failings, we replace rediscretization on coarse grids with improved coarse-grid operators that are computed by applying optimization techniques to approximately minimize error estimates from the convergence theory. One of our main findings is that, in order to obtain fast convergence as for parabolic problems, coarse-grid operators should take into account the behavior of the hyperbolic problem by tracking the characteristic curves. Our approach is tested for schemes of various orders using explicit or implicit Runge-Kutta methods combined with upwind-finite-difference spatial discretizations. In all cases, we obtain scalable convergence in just a handful of iterations, with parallel tests also showing significant speed-ups over sequential time-stepping. Our insight of tracking characteristics on coarse grids provides a key idea for solving the long-standing problem of efficient parallel-in-time integration for hyperbolic PDEs., Comment: Some rewriting compared to V-2. This version has been accepted for publication in Numerical Linear Algebra with Applications

We consider the parallel time integration of the linear advection equation with the Parareal and two-level multigrid-reduction-in-time (MGRIT) algorithms. Our aim is to develop a better understanding of the convergence behaviour of these algorithms for this problem, which is known to be poor relative to the diffusion equation, its model parabolic counterpart. Using Fourier analysis, we derive new convergence estimates for these algorithms which, in conjunction with existing convergence theory, provide insight into the origins of this poor performance. We then use this theory to explore improved coarse-grid time-stepping operators. For several high-order discretizations of the advection equation, we demonstrate that there exist non-standard coarse-grid time stepping operators that yield significant improvements over the standard choice of rediscretization., Comment: This work was submitted to the Student Paper Competition of the 19th Copper Mountain Conference On Multigrid Methods, Copper Mountain, CO, USA. Much of this manuscript has formed the foundations of a full-length manuscript for which a preprint is available at arXiv:1910.03726