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An extremely schematic model of the forces acting an a sailing yacht equipped with a system of foils is here presented and discussed. The role of the foils is to raise the hull from the water in order to reduce the total resistance and then increase the speed. Some CFD simulations are providing the total resistance of the bare hull at some values of speed and displacement, as well as the characteristics (drag and lift coefficients) of the 2D foil sections used for the appendages. A parametric study has been performed for the characterization of a foil of finite dimensions. The equilibrium of the vertical forces and longitudinal moments, as well as a reduced displacement, is obtained by controlling the pitch angle of the foils. The value of the total resistance of the yacht with foils is then compared with the case without foils, evidencing the speed regime where an advantage is obtained, if any.

We consider the vorticity formulation of the Euler equations describing the flow of a two-dimensional incompressible ideal fluid on the sphere. Zeitlin's model provides a finite-dimensional approximation of the vorticity formulation that preserves the underlying geometric structure: it consists of an isospectral Lie--Poisson flow on the Lie algebra of skew-Hermitian matrices. We propose an approximation of Zeitlin's model based on a time-dependent low-rank factorization of the vorticity matrix and evolve a basis of eigenvectors according to the Euler equations. In particular, we show that the approximate flow remains isospectral and Lie--Poisson and that the error in the solution, in the approximation of the Hamiltonian and of the Casimir functions only depends on the approximation of the vorticity matrix at the initial time. The computational complexity of solving the approximate model is shown to scale quadratically with the order of the vorticity matrix and linearly if a further approximation of the stream function is introduced.

Randomly pivoted Cholesky (RPCholesky) is an algorithm for constructing a low-rank approximation of a positive-semidefinite matrix using a small number of columns. This paper develops an accelerated version of RPCholesky that employs block matrix computations and rejection sampling to efficiently simulate the execution of the original algorithm. For the task of approximating a kernel matrix, the accelerated algorithm can run over $40\times$ faster. The paper contains implementation details, theoretical guarantees, experiments on benchmark data sets, and an application to computational chemistry.

We propose to quantify dependence between two systems $X$ and $Y$ in a dataset $D$ based on the Bayesian comparison of two models: one, $H_0$, of statistical independence and another one, $H_1$, of dependence. In this framework, dependence between $X$ and $Y$ in $D$, denoted $B(X,Y|D)$, is quantified as $P(H_1|D)$, the posterior probability for the model of dependence given $D$, or any strictly increasing function thereof. It is therefore a measure of the evidence for dependence between $X$ and $Y$ as modeled by $H_1$ and observed in $D$. We review several statistical models and reconsider standard results in the light of $B(X,Y|D)$ as a measure of dependence. Using simulations, we focus on two specific issues: the effect of noise and the behavior of $B(X,Y|D)$ when $H_1$ has a parameter coding for the intensity of dependence. We then derive some general properties of $B(X,Y|D)$, showing that it quantifies the information contained in $D$ in favor of $H_1$ versus $H_0$. While some of these properties are typical of what is expected from a valid measure of dependence, others are novel and naturally appear as desired features for specific measures of dependence, which we call inferential. We finally put these results in perspective; in particular, we discuss the consequences of using the Bayesian framework as well as the similarities and differences between $B(X,Y|D)$ and mutual information.

Current supercomputers often have a heterogeneous architecture using both CPUs and GPUs. At the same time, numerical simulation tasks frequently involve multiphysics scenarios whose components run on different hardware due to multiple reasons, e.g., architectural requirements, pragmatism, etc. This leads naturally to a software design where different simulation modules are mapped to different subsystems of the heterogeneous architecture. We present a detailed performance analysis for such a hybrid four-way coupled simulation of a fully resolved particle-laden flow. The Eulerian representation of the flow utilizes GPUs, while the Lagrangian model for the particles runs on CPUs. First, a roofline model is employed to predict the node level performance and to show that the lattice-Boltzmann-based fluid simulation reaches very good performance on a single GPU. Furthermore, the GPU-GPU communication for a large-scale flow simulation results in only moderate slowdowns due to the efficiency of the CUDA-aware MPI communication, combined with communication hiding techniques. On 1024 A100 GPUs, a parallel efficiency of up to 71% is achieved. While the flow simulation has good performance characteristics, the integration of the stiff Lagrangian particle system requires frequent CPU-CPU communications that can become a bottleneck. Additionally, special attention is paid to the CPU-GPU communication overhead since this is essential for coupling the particles to the flow simulation. However, thanks to our problem-aware co-partitioning, the CPU-GPU communication overhead is found to be negligible. As a lesson learned from this development, four criteria are postulated that a hybrid implementation must meet for the efficient use of heterogeneous supercomputers. Additionally, an a priori estimate of the speedup for hybrid implementations is suggested.

The randomized singular value decomposition (SVD) has become a popular approach to computing cheap, yet accurate, low-rank approximations to matrices due to its efficiency and strong theoretical guarantees. Recent work by Boull\'e and Townsend (FoCM, 2023) presents an infinite-dimensional analog of the randomized SVD to approximate Hilbert-Schmidt operators. However, many applications involve computing low-rank approximations to symmetric positive semi-definite matrices. In this setting, it is well-established that the randomized Nystr\"om approximation is usually preferred over the randomized SVD. This paper explores an infinite-dimensional analog of the Nystr\"om approximation to compute low-rank approximations to non-negative self-adjoint trace-class operators. We present an analysis of the method and, along the way, improve the existing infinite-dimensional bounds for the randomized SVD. Our analysis yields bounds on the expected value and tail bounds for the Nystr\"om approximation error in the operator, trace, and Hilbert-Schmidt norms. Numerical experiments on integral operators arising from Gaussian process sampling and Bayesian inverse problems are used to validate the proposed infinite-dimensional Nystr\"om algorithm.

We consider the problem of estimating the error when solving a system of differential algebraic equations. Richardson extrapolation is a classical technique that can be used to judge when computational errors are irrelevant and estimate the discretization error. We have simulated molecular dynamics with constraints using the GROMACS library and found that the output is not always amenable to Richardson extrapolation. We derive and illustrate Richardson extrapolation using a variety of numerical experiments. We identify two necessary conditions that are not always satisfied by the GROMACS library.

Neural operators are aiming at approximating operators mapping between Banach spaces of functions, achieving much success in the field of scientific computing. Compared to certain deep learning-based solvers, such as Physics-Informed Neural Networks (PINNs), Deep Ritz Method (DRM), neural operators can solve a class of Partial Differential Equations (PDEs). Although much work has been done to analyze the approximation and generalization error of neural operators, there is still a lack of analysis on their training error. In this work, we conduct the convergence analysis of gradient descent for the wide shallow neural operators within the framework of Neural Tangent Kernel (NTK). The core idea lies on the fact that over-parameterization and random initialization together ensure that each weight vector remains near its initialization throughout all iterations, yielding the linear convergence of gradient descent. In this work, we demonstrate that under the setting of over-parametrization, gradient descent can find the global minimum regardless of whether it is in continuous time or discrete time.

Spinal ligaments are crucial elements in the complex biomechanical simulation models as they transfer forces on the bony structure, guide and limit movements and stabilize the spine. The spinal ligaments encompass seven major groups being responsible for maintaining functional interrelationships among the other spinal components. Determination of the ligament origin and insertion points on the 3D vertebrae models is an essential step in building accurate and complex spine biomechanical models. In our paper, we propose a pipeline that is able to detect 66 spinal ligament attachment points by using a step-wise approach. Our method incorporates a fast vertebra registration that strategically extracts only 15 3D points to compute the transformation, and edge detection for a precise projection of the registered ligaments onto any given patient-specific vertebra model. Our method shows high accuracy, particularly in identifying landmarks on the anterior part of the vertebra with an average distance of 2.24 mm for anterior longitudinal ligament and 1.26 mm for posterior longitudinal ligament landmarks. The landmark detection requires approximately 3.0 seconds per vertebra, providing a substantial improvement over existing methods. Clinical relevance: using the proposed method, the required landmarks that represent origin and insertion points for forces in the biomechanical spine models can be localized automatically in an accurate and time-efficient manner.

We consider an unknown multivariate function representing a system-such as a complex numerical simulator-taking both deterministic and uncertain inputs. Our objective is to estimate the set of deterministic inputs leading to outputs whose probability (with respect to the distribution of the uncertain inputs) of belonging to a given set is less than a given threshold. This problem, which we call Quantile Set Inversion (QSI), occurs for instance in the context of robust (reliability-based) optimization problems, when looking for the set of solutions that satisfy the constraints with sufficiently large probability. To solve the QSI problem we propose a Bayesian strategy, based on Gaussian process modeling and the Stepwise Uncertainty Reduction (SUR) principle, to sequentially choose the points at which the function should be evaluated to efficiently approximate the set of interest. We illustrate the performance and interest of the proposed SUR strategy through several numerical experiments.