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Training nonlinear parametrizations such as deep neural networks to numerically approximate solutions of partial differential equations is often based on minimizing a loss that includes the residual, which is analytically available in limited settings only. At the same time, empirically estimating the training loss is challenging because residuals and related quantities can have high variance, especially for transport-dominated and high-dimensional problems that exhibit local features such as waves and coherent structures. Thus, estimators based on data samples from un-informed, uniform distributions are inefficient. This work introduces Neural Galerkin schemes that estimate the training loss with data from adaptive distributions, which are empirically represented via ensembles of particles. The ensembles are actively adapted by evolving the particles with dynamics coupled to the nonlinear parametrizations of the solution fields so that the ensembles remain informative for estimating the training loss. Numerical experiments indicate that few dynamic particles are sufficient for obtaining accurate empirical estimates of the training loss, even for problems with local features and with high-dimensional spatial domains.

The title of this paper is motivated by the title of the paper by Forsythe written in 1952 and published in Bull. Amer. Math. Soc., 59 (1953), pp. 299-329. Forsythe argues that solving a system of $n$ linear algebraic equations in $n$ unknowns is mathematically a lowly subject. His beautiful text graduates with what was at that time ``the newest process on the roster, the method of conjugate gradients.'' We consider it important to revisit, after 70 years, to what extent Forsythe's views, and the views presented in the related contemporary works of Hestenes, Stiefel, Lanczos, Karush, and Hayes, remain relevant today. Including, besides the conjugate gradient method (CG), also the generalized minimal residual method (GMRES), we point out building blocks that we consider central for the current mathematical and computational understanding of Krylov subspace methods. We accomplish this through a set of computed examples. We keep technical details to a minimum and provide references to the literature. This allows us to demonstrate the mathematical beauty and intricacies of the methods, and to recall some persistent misunderstandings as well as important open problems. We hope that this work can initiate further theoretical investigations of Krylov subspace methods. This paper can not cover all Krylov subspace methods. The principles discussed for CG and GMRES are, however, important for all of them. Further, practical computations always incorporate preconditioning. We will not deal with preconditioning techniques, but we will deal with the basic question of how preconditioning is motivated, and we will recall some recent analytic results.

We present a finite element scheme for fractional diffusion problems with varying diffusivity and fractional order. We consider a symmetric integral form of these nonlocal equations defined on general geometries and in arbitrary bounded domains. A number of challenges are encountered when discretizing these equations. The first comes from the heterogeneous kernel singularity in the fractional integral operator. The second comes from the dense discrete operator with its quadratic growth in memory footprint and arithmetic operations. An additional challenge comes from the need to handle volume conditions-the generalization of classical local boundary conditions to the nonlocal setting. Satisfying these conditions requires that the effect of the whole domain, including both the interior and exterior regions, can be computed on every interior point in the discretization. Performed directly, this would result in quadratic complexity. To address these challenges, we propose a strategy that decomposes the stiffness matrix into three components. The first is a sparse matrix that handles the singular near-field separately and is computed by adapting singular quadrature techniques available for the homogeneous case to the case of spatially variable order. The second component handles the remaining smooth part of the near-field as well as the far field and is approximated by a hierarchical $\mathcal{H}^{2}$ matrix that maintains linear complexity in storage and operations. The third component handles the effect of the global mesh at every node and is written as a weighted mass matrix whose density is computed by a fast-multipole type method. The resulting algorithm has therefore overall linear space and time complexity. Analysis of the consistency of the stiffness matrix is provided and numerical experiments are conducted to illustrate the convergence and performance of the proposed algorithm.

Recent results in compressed sensing showed that the optimal subsampling strategy should take into account the sparsity pattern of the signal at hand. This oracle-like knowledge, even though desirable, nevertheless remains elusive in most practical application. We try to close this gap by showing how the sparsity patterns can instead be characterised via a probability distribution on the supports of the sparse signals allowing us to again derive optimal subsampling strategies. This probability distribution can be easily estimated from signals of the same signal class, achieving state of the art performance in numerical experiments. Our approach also extends to structured acquisition, where instead of isolated measurements, blocks of measurements are taken.

The hierarchical prior used in Latent Gaussian models (LGMs) induces a posterior geometry prone to frustrate inference algorithms. Marginalizing out the latent Gaussian variable using an integrated Laplace approximation removes the offending geometry, allowing us to do efficient inference on the hyperparameters. To use gradient-based inference we need to compute the approximate marginal likelihood and its gradient. The adjoint-differentiated Laplace approximation differentiates the marginal likelihood and scales well with the dimension of the hyperparameters. While this method can be applied to LGMs with any prior covariance, it only works for likelihoods with a diagonal Hessian. Furthermore, the algorithm requires methods which compute the first three derivatives of the likelihood with current implementations relying on analytical derivatives. I propose a generalization which is applicable to a broader class of likelihoods and does not require analytical derivatives of the likelihood. Numerical experiments suggest the added flexibility comes at no computational cost: on a standard LGM, the new method is in fact slightly faster than the existing adjoint-differentiated Laplace approximation. I also apply the general method to an LGM with an unconventional likelihood. This example highlights the algorithm's potential, as well as persistent challenges.

In this article, we present a method for increasing adaptivity of an existing robust estimation algorithm by learning two parameters to better fit the residual distribution. The analyzed method uses these two parameters to calculate weights for Iterative Re-weighted Least Squares. This adaptive nature of the weights can be helpful in situations where the noise level varies in the measurements. We test our algorithm first on the point cloud registration problem with synthetic data sets and LiDAR odometry with open source real-world data sets. We show that the existing approach needs an additional manual tuning of a residual scale parameter which our method directly learns from data and has similar or better performance. We further present the idea of decoupling scale and shape parameters to improve performance of the algorithm. We give detailed analysis of our algorithm along with its comparison with similar well-known algorithms from literature to show the benefits of the proposed approach.

Tensor train decomposition is widely used in machine learning and quantum physics due to its concise representation of high-dimensional tensors, overcoming the curse of dimensionality. Cross approximation-originally developed for representing a matrix from a set of selected rows and columns-is an efficient method for constructing a tensor train decomposition of a tensor from few of its entries. While tensor train cross approximation has achieved remarkable performance in practical applications, its theoretical analysis, in particular regarding the error of the approximation, is so far lacking. To our knowledge, existing results only provide element-wise approximation accuracy guarantees, which lead to a very loose bound when extended to the entire tensor. In this paper, we bridge this gap by providing accuracy guarantees in terms of the entire tensor for both exact and noisy measurements. Our results illustrate how the choice of selected subtensors affects the quality of the cross approximation and that the approximation error caused by model error and/or measurement error may not grow exponentially with the order of the tensor. These results are verified by numerical experiments, and may have important implications for the usefulness of cross approximations for high-order tensors, such as those encountered in the description of quantum many-body states.

Entropic optimal transport (EOT) presents an effective and computationally viable alternative to unregularized optimal transport (OT), offering diverse applications for large-scale data analysis. In this work, we derive novel statistical bounds for empirical plug-in estimators of the EOT cost and show that their statistical performance in the entropy regularization parameter $\epsilon$ and the sample size $n$ only depends on the simpler of the two probability measures. For instance, under sufficiently smooth costs this yields the parametric rate $n^{-1/2}$ with factor $\epsilon^{-d/2}$, where $d$ is the minimum dimension of the two population measures. This confirms that empirical EOT also adheres to the lower complexity adaptation principle, a hallmark feature only recently identified for unregularized OT. As a consequence of our theory, we show that the empirical entropic Gromov-Wasserstein distance and its unregularized version for measures on Euclidean spaces also obey this principle. Additionally, we comment on computational aspects and complement our findings with Monte Carlo simulations. Our techniques employ empirical process theory and rely on a dual formulation of EOT over a single function class. Crucial to our analysis is the observation that the entropic cost-transformation of a function class does not increase its uniform metric entropy by much.

Given a graph, the $k$-plex is a vertex set in which each vertex is not adjacent to at most $k-1$ other vertices in the set. The maximum $k$-plex problem, which asks for the largest $k$-plex from a given graph, is an important but computationally challenging problem in applications like graph search and community detection. So far, there is a number of empirical algorithms without sufficient theoretical explanations on the efficiency. We try to bridge this gap by defining a novel parameter of the input instance, $g_k(G)$, the gap between the degeneracy bound and the size of maximum $k$-plex in the given graph, and presenting an exact algorithm parameterized by $g_k(G)$. In other words, we design an algorithm with running time polynomial in the size of input graph and exponential in $g_k(G)$ where $k$ is a constant. Usually, $g_k(G)$ is small and bounded by $O(\log{(|V|)})$ in real-world graphs, indicating that the algorithm runs in polynomial time. We also carry out massive experiments and show that the algorithm is competitive with the state-of-the-art solvers. Additionally, for large $k$ values such as $15$ and $20$, our algorithm has superior performance over existing algorithms.

This paper introduces discrete-holomorphic Perfectly Matched Layers (PMLs) specifically designed for high-order finite difference (FD) discretizations of the scalar wave equation. In contrast to standard PDE-based PMLs, the proposed method achieves the remarkable outcome of completely eliminating numerical reflections at the PML interface, in practice achieving errors at the level of machine precision. Our approach builds upon the ideas put forth in a recent publication [Journal of Computational Physics 381 (2019): 91-109] expanding the scope from the standard second-order FD method to arbitrary high-order schemes. This generalization uses additional localized PML variables to accommodate the larger stencils employed. We establish that the numerical solutions generated by our proposed schemes exhibit an exponential decay rate as they propagate within the PML domain. To showcase the effectiveness of our method, we present a variety of numerical examples, including waveguide problems. These examples highlight the importance of employing high-order schemes to effectively address and minimize undesired numerical dispersion errors, emphasizing the practical advantages and applicability of our approach.