Luke Olson

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.

Carlo Janna, Andrea Franceschini, Jacob B. Schroder et al.

Algebraic multigrid (AMG) is one of the most widely used solution techniques for linear systems of equations arising from discretized partial differential equations. The popularity of AMG stems from its potential to solve linear systems in almost linear time, that is with an O(n) complexity, where n is the problem size. This capability is crucial at the present, where the increasing availability of massive HPC platforms pushes for the solution of very large problems. The key for a rapidly converging AMG method is a good interplay between the smoother and the coarse-grid correction, which in turn requires the use of an effective prolongation. From a theoretical viewpoint, the prolongation must accurately represent near kernel components and, at the same time, be bounded in the energy norm. For challenging problems, however, ensuring both these requirements is not easy and is exactly the goal of this work. We propose a constrained minimization procedure aimed at reducing prolongation energy while preserving the near kernel components in the span of interpolation. The proposed algorithm is based on previous energy minimization approaches utilizing a preconditioned restricted conjugate gradients method, but has new features and a specific focus on parallel performance and implementation. It is shown that the resulting solver, when used for large real-world problems from various application fields, exhibits excellent convergence rates and scalability and outperforms at least some more traditional AMG approaches.

Ehsan Saleh, Saba Ghaffari, Timothy Bretl et al.

This work proposes a solution for the problem of training physics-informed networks under partial integro-differential equations. These equations require an infinite or a large number of neural evaluations to construct a single residual for training. As a result, accurate evaluation may be impractical, and we show that naive approximations at replacing these integrals with unbiased estimates lead to biased loss functions and solutions. To overcome this bias, we investigate three types of potential solutions: the deterministic sampling approaches, the double-sampling trick, and the delayed target method. We consider three classes of PDEs for benchmarking; one defining Poisson problems with singular charges and weak solutions of up to 10 dimensions, another involving weak solutions on electro-magnetic fields and a Maxwell equation, and a third one defining a Smoluchowski coagulation problem. Our numerical results confirm the existence of the aforementioned bias in practice and also show that our proposed delayed target approach can lead to accurate solutions with comparable quality to ones estimated with a large sample size integral. Our implementation is open-source and available at https://github.com/ehsansaleh/btspinn.

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.

Amanda Bienz, Luke Olson, William Gropp

Algebraic multigrid (AMG) is often viewed as a scalable $\mathcal{O}(n)$ solver for sparse linear systems. Yet, parallel AMG lacks scalability due to increasingly large costs associated with communication, both in the initial construction of a multigrid hierarchy as well as the iterative solve phase. This work introduces a parallel implementation of AMG to reduce the cost of communication, yielding an increase in scalability. Standard inter-process communication consists of sending data regardless of the send and receive process locations. Performance tests show notable differences in the cost of intra- and inter-node communication, motivating a restructuring of communication. In this case, the communication schedule takes advantage of the less costly intra-node communication, reducing both the number and size of inter-node messages. Node-centric communication extends to the range of components in both the setup and solve phase of AMG, yielding an increase in the weak and strong scalability of the entire method.

Huda Ibeid, Siping Meng, Oliver Dobon et al.

To understand and predict the performance of scientific applications, several analytical and machine learning approaches have been proposed, each having its advantages and disadvantages. In this paper, we propose and validate a hybrid approach for performance modeling and prediction, which combines analytical and machine learning models. The proposed hybrid model aims to minimize prediction cost while providing reasonable prediction accuracy. Our validation results show that the hybrid model is able to learn and correct the analytical models to better match the actual performance. Furthermore, the proposed hybrid model improves the prediction accuracy in comparison to pure machine learning techniques while using small training datasets, thus making it suitable for hardware and workload changes.