Scott MacLachlan

J. H. Adler, D. B. Emerson, S. P. MacLachlan et al.

This paper investigates energy-minimization finite-element approaches for the computation of nematic liquid crystal equilibrium configurations. We compare the performance of these methods when the necessary unit-length constraint is enforced by either continuous Lagrange multipliers or a penalty functional. Building on previous work in [1,2], the penalty method is derived and the linearizations within the nonlinear iteration are shown to be well-posed under certain assumptions. In addition, the paper discusses the effects of tailored trust-region methods and nested iteration for both formulations. Such methods are aimed at increasing the efficiency and robustness of each algorithms' nonlinear iterations. Three representative, free-elastic, equilibrium problems are considered to examine each method's performance. The first two configurations have analytical solutions and, therefore, convergence to the true solution is considered. The third problem considers more complicated boundary conditions, relevant in ongoing research, simulating surface nano-patterning. A multigrid approach is introduced and tested for a flexoelectrically coupled model to establish scalability for highly complicated applications. The Lagrange multiplier method is found to outperform the penalty method in a number of measures, trust regions are shown to improve robustness, and nested iteration proves highly effective at reducing computational costs.

Ali Taghibakhshi, Nicolas Nytko, Tareq Zaman et al.

Domain decomposition methods are widely used and effective in the approximation of solutions to partial differential equations. Yet the optimal construction of these methods requires tedious analysis and is often available only in simplified, structured-grid settings, limiting their use for more complex problems. In this work, we generalize optimized Schwarz domain decomposition methods to unstructured-grid problems, using Graph Convolutional Neural Networks (GCNNs) and unsupervised learning to learn optimal modifications at subdomain interfaces. A key ingredient in our approach is an improved loss function, enabling effective training on relatively small problems, but robust performance on arbitrarily large problems, with computational cost linear in problem size. The performance of the learned linear solvers is compared with both classical and optimized domain decomposition algorithms, for both structured- and unstructured-grid problems.

Ali Taghibakhshi, Nicolas Nytko, Tareq Uz Zaman et al.

Domain decomposition methods (DDMs) are popular solvers for discretized systems of partial differential equations (PDEs), with one-level and multilevel variants. These solvers rely on several algorithmic and mathematical parameters, prescribing overlap, subdomain boundary conditions, and other properties of the DDM. While some work has been done on optimizing these parameters, it has mostly focused on the one-level setting or special cases such as structured-grid discretizations with regular subdomain construction. In this paper, we propose multigrid graph neural networks (MG-GNN), a novel GNN architecture for learning optimized parameters in two-level DDMs\@. We train MG-GNN using a new unsupervised loss function, enabling effective training on small problems that yields robust performance on unstructured grids that are orders of magnitude larger than those in the training set. We show that MG-GNN outperforms popular hierarchical graph network architectures for this optimization and that our proposed loss function is critical to achieving this improved performance.

Nicolas Nytko, Ali Taghibakhshi, Tareq Uz Zaman et al.

Sparse matrix representations are ubiquitous in computational science and machine learning, leading to significant reductions in compute time, in comparison to dense representation, for problems that have local connectivity. The adoption of sparse representation in leading ML frameworks such as PyTorch is incomplete, however, with support for both automatic differentiation and GPU acceleration missing. In this work, we present an implementation of a CSR-based sparse matrix wrapper for PyTorch with CUDA acceleration for basic matrix operations, as well as automatic differentiability. We also present several applications of the resulting sparse kernels to optimization problems, demonstrating ease of implementation and performance measurements versus their dense counterparts.

Alexander Bihlo, Scott MacLachlan

We formulate a general criterion for the exact preservation of the "lake at rest" solution in general mesh-based and meshless numerical schemes for the strong form of the shallow-water equations with bottom topography. The main idea is a careful mimetic design for the spatial derivative operators in the momentum flux equation that is paired with a compatible averaging rule for the water column height arising in the bottom topography source term. We prove consistency of the mimetic difference operators analytically and demonstrate the well-balanced property numerically using finite difference and RBF-FD schemes in the one- and two-dimensional cases.

James Brannick, Scott P. MacLachlan, Jacob B. Schroder et al.

Algebraic multigrid (AMG) methods are powerful solvers with linear or near-linear computational complexity for certain classes of linear systems, Ax=b. Broadening the scope of problems that AMG can effectively solve requires the development of improved interpolation operators. Such development is often based on AMG convergence theory. However, convergence theory in AMG tends to have a disconnect with AMG in practice due to the practical constraints of (i) maintaining matrix sparsity in transfer and coarse-grid operators, and (ii) retaining linear complexity in the setup and solve phase. This paper presents a review of fundamental results in AMG convergence theory, followed by a discussion on how these results can be used to motivate interpolation operators in practice. A general weighted energy minimization functional is then proposed to form interpolation operators, and a novel `diagonal' preconditioner for Sylvester- or Lyapunov-type equations developed simultaneously. Although results based on the weighted energy minimization typically underperform compared to a fully constrained energy minimization, numerical results provide new insight into the role of energy minimization and constraint vectors in AMG interpolation.

J. H. Adler, D. B. Emerson, P. E. Farrell et al.

Multiple equilibrium states arise in many physical systems, including various types of liquid crystal structures. Having the ability to reliably compute such states enables more accurate physical analysis and understanding of experimental behavior. This paper adapts and extends a deflation technique for the computation of multiple distinct solutions arising in the context of modeling equilibrium configurations of nematic and cholesteric liquid crystals. The deflation method is applied as part of an overall free-energy variational approach and is modified to fit the framework of optimization of a functional with pointwise constraints. It is shown that multigrid methods designed for the undeflated systems may be applied to efficiently solve the linear systems arising in the application of deflation. For the numerical algorithm, the deflation approach is interwoven with nested iteration, creating a dynamic and efficient method that further enables the discovery of distinct solutions. Finally, four numerical experiments are performed demonstrating the efficacy and accuracy of the algorithm in detecting important physical phenomena, including bifurcation and disclination behaviors. The final numerical experiment expands the algorithm to model cholesteric liquid crystals and illustrates the full discovery power of the deflation process.

J. H. Adler, I. Lashuk, S. P. MacLachlan et al.

This paper analyzes the discrete energy laws associated with first-order system least-squares (FOSLS) discretizations of time-dependent partial differential equations. Using the heat equation and the time-dependent Stokes' equation as examples, we discuss how accurately a FOSLS finite-element formulation adheres to the underlying energy law associated with the physical system. Using regularity arguments involving the initial condition of the system, we are able to give bounds on the convergence of the discrete energy law to its expected value (zero in the examples presented here). Numerical experiments are performed, showing that the discrete energy laws hold with order $\mathcal O\left(h^{2p}\right)$, where $h$ is the mesh spacing and $p$ is the order of the finite-element space. Thus, the energy law conformance is held with a higher order than the expected, $\mathcal{O}\left(h^p\right)$, convergence of the finite-element approximation. Finally, we introduce an abstract framework for analyzing the energy laws of general FOSLS discretizations.

Boris D. Andrews, Pablo Brubeck, Patrick E. Farrell et al.

As the study of temporal and spatial discretization schemes continues to advance, recent work has focused on the use of Galerkin-in-time discretization schemes that enable broader structure-preservation than is known for Runge-Kutta integrators. While the promise of such discretizations is immense, their realization has, until now, generally relied on bespoke implementations that have limited their wider use. In this work, we present automation in Irksome for both discontinuous Galerkin and continuous Petrov-Galerkin time stepping of semidiscrete variational problems. The implementation supports auxiliary variables, flexible temporal quadrature, and monolithic algebraic solvers, and it enables switching between Runge-Kutta and Galerkin-in-time formulations with minimal changes to user code. Numerical examples illustrate accuracy, solver performance, and structure preservation across representative PDE systems.

Ali Taghibakhshi, Scott MacLachlan, Luke Olson et al.

Large sparse linear systems of equations are ubiquitous in science and engineering, such as those arising from discretizations of partial differential equations. Algebraic multigrid (AMG) methods are one of the most common methods of solving such linear systems, with an extensive body of underlying mathematical theory. A system of linear equations defines a graph on the set of unknowns and each level of a multigrid solver requires the selection of an appropriate coarse graph along with restriction and interpolation operators that map to and from the coarse representation. The efficiency of the multigrid solver depends critically on this selection and many selection methods have been developed over the years. Recently, it has been demonstrated that it is possible to directly learn the AMG interpolation and restriction operators, given a coarse graph selection. In this paper, we consider the complementary problem of learning to coarsen graphs for a multigrid solver, a necessary step in developing fully learnable AMG methods. We propose a method using a reinforcement learning (RL) agent based on graph neural networks (GNNs), which can learn to perform graph coarsening on small planar training graphs and then be applied to unstructured large planar graphs, assuming bounded node degree. We demonstrate that this method can produce better coarse graphs than existing algorithms, even as the graph size increases and other properties of the graph are varied. We also propose an efficient inference procedure for performing graph coarsening that results in linear time complexity in graph size.