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We present a method for computing nearly singular integrals that occur when single or double layer surface integrals, for harmonic potentials or Stokes flow, are evaluated at points nearby. Such values could be needed in solving an integral equation when one surface is close to another or to obtain values at grid points. We replace the singular kernel with a regularized version having a length parameter $\delta$ in order to control discretization error. Analysis near the singularity leads to an expression for the error due to regularization which has terms with unknown coefficients multiplying known quantities. By computing the integral with three choices of $\delta$ we can solve for an extrapolated value that has regularization error reduced to $O(\delta^5)$. In examples with $\delta/h$ constant and moderate resolution we observe total error about $O(h^5)$. For convergence as $h \to 0$ we can choose $\delta$ proportional to $h^q$ with $q < 1$ to ensure the discretization error is dominated by the regularization error. With $q = 4/5$ we find errors about $O(h^4)$. For harmonic potentials we extend the approach to a version with $O(\delta^7)$ regularization; it typically has smaller errors but the order of accuracy is less predictable.

We evaluate using Julia as a single language and ecosystem paradigm powered by LLVM to develop workflow components for high-performance computing. We run a Gray-Scott, 2-variable diffusion-reaction application using a memory-bound, 7-point stencil kernel on Frontier, the US Department of Energy's first exascale supercomputer. We evaluate the feasibility, performance, scaling, and trade-offs of (i) the computational kernel on AMD's MI250x GPUs, (ii) weak scaling up to 4,096 MPI processes/GPUs or 512 nodes, (iii) parallel I/O writes using the ADIOS2 library bindings, and (iv) Jupyter Notebooks for interactive data analysis. Our results suggest that although Julia generates a reasonable LLVM-IR kernel, a nearly 50% performance difference exists vs. native AMD HIP stencil codes when running on the GPUs. As expected, we observed near-zero overhead when using MPI and parallel I/O bindings for system-wide installed implementations. Consequently, Julia emerges as a compelling high-performance and high-productivity workflow composition strategy, as measured on the fastest supercomputer in the world.

We present TriMe++, a multi-threaded software library designed for generating two-dimensional meshes for intricate geometric shapes using the Delaunay triangulation. Multi-threaded parallel computing is implemented throughout the meshing procedure, making it suitable for fast generation of large-scale meshes. Three iterative meshing algorithms are implemented: the DistMesh algorithm, the centroidal Voronoi diagram meshing, and a hybrid of the two. We compare the performance of the three meshing methods in TriMe++, and show that the hybrid method retains the advantages of the other two. The software library achieves significant parallel speedup when generating a large mesh with $10^6$ points. TriMe++ can handle complicated geometries and generates adaptive meshes of high quality.

The numerical solution of continuum damage mechanics (CDM) problems suffers from convergence-related challenges during the material softening stage, and consequently existing iterative solvers are subject to a trade-off between computational expense and solution accuracy. In this work, we present a novel unified arc-length (UAL) method, and we derive the formulation of the analytical tangent matrix and governing system of equations for both local and non-local gradient damage problems. Unlike existing versions of arc-length solvers that monolithically scale the external force vector, the proposed method treats the latter as an independent variable and determines the position of the system on the equilibrium path based on all the nodal variations of the external force vector. This approach renders the proposed solver substantially more efficient and robust than existing solvers used in CDM problems. We demonstrate the considerable advantages of the proposed algorithm through several benchmark 1D problems with sharp snap-backs and 2D examples under various boundary conditions and loading scenarios. The proposed UAL approach exhibits a superior ability of overcoming critical increments along the equilibrium path. Moreover, the proposed UAL method is 1-2 orders of magnitude faster than force-controlled arc-length and monolithic Newton-Raphson solvers.

We propose SnCQA, a set of hardware-efficient variational circuits of equivariant quantum convolutional circuits respective to permutation symmetries and spatial lattice symmetries with the number of qubits $n$. By exploiting permutation symmetries of the system, such as lattice Hamiltonians common to many quantum many-body and quantum chemistry problems, Our quantum neural networks are suitable for solving machine learning problems where permutation symmetries are present, which could lead to significant savings of computational costs. Aside from its theoretical novelty, we find our simulations perform well in practical instances of learning ground states in quantum computational chemistry, where we could achieve comparable performances to traditional methods with few tens of parameters. Compared to other traditional variational quantum circuits, such as the pure hardware-efficient ansatz (pHEA), we show that SnCQA is more scalable, accurate, and noise resilient (with $20\times$ better performance on $3 \times 4$ square lattice and $200\% - 1000\%$ resource savings in various lattice sizes and key criterions such as the number of layers, parameters, and times to converge in our cases), suggesting a potentially favorable experiment on near-time quantum devices.

The reconstruction kernel in computed tomography (CT) generation determines the texture of the image. Consistency in reconstruction kernels is important as the underlying CT texture can impact measurements during quantitative image analysis. Harmonization (i.e., kernel conversion) minimizes differences in measurements due to inconsistent reconstruction kernels. Existing methods investigate harmonization of CT scans in single or multiple manufacturers. However, these methods require paired scans of hard and soft reconstruction kernels that are spatially and anatomically aligned. Additionally, a large number of models need to be trained across different kernel pairs within manufacturers. In this study, we adopt an unpaired image translation approach to investigate harmonization between and across reconstruction kernels from different manufacturers by constructing a multipath cycle generative adversarial network (GAN). We use hard and soft reconstruction kernels from the Siemens and GE vendors from the National Lung Screening Trial dataset. We use 50 scans from each reconstruction kernel and train a multipath cycle GAN. To evaluate the effect of harmonization on the reconstruction kernels, we harmonize 50 scans each from Siemens hard kernel, GE soft kernel and GE hard kernel to a reference Siemens soft kernel (B30f) and evaluate percent emphysema. We fit a linear model by considering the age, smoking status, sex and vendor and perform an analysis of variance (ANOVA) on the emphysema scores. Our approach minimizes differences in emphysema measurement and highlights the impact of age, sex, smoking status and vendor on emphysema quantification.

We evaluate the performance of novel numerical methods for solving one-dimensional nonlinear fractional dispersive and dissipative evolution equations. The methods are based on affine combinations of time-splitting integrators and pseudo-spectral discretizations using Hermite and Fourier expansions. We show the effectiveness of the proposed methods by numerically computing the dynamics of soliton solutions of the the standard and fractional variants of the nonlinear Schr{\"o}dinger equation (NLSE) and the complex Ginzburg-Landau equation (CGLE), and by comparing the results with those obtained by standard splitting integrators. An exhaustive numerical investigation shows that the new technique is competitive when compared to traditional composition-splitting schemes for the case of Hamiltonian problems both in terms accuracy and computational cost. Moreover, it is applicable straightforwardly to irreversible models, outperforming high-order symplectic integrators which could become unstable due to their need of negative time steps. Finally, we discuss potential improvements of the numerical methods aimed to increase their efficiency, and possible applications to the investigation of dissipative solitons that arise in nonlinear optical systems of contemporary interest. Overall, the method offers a promising alternative for solving a wide range of evolutionary partial differential equations.

Recently established, directed dependence measures for pairs $(X,Y)$ of random variables build upon the natural idea of comparing the conditional distributions of $Y$ given $X=x$ with the marginal distribution of $Y$. They assign pairs $(X,Y)$ values in $[0,1]$, the value is $0$ if and only if $X,Y$ are independent, and it is $1$ exclusively for $Y$ being a function of $X$. Here we show that comparing randomly drawn conditional distributions with each other instead or, equivalently, analyzing how sensitive the conditional distribution of $Y$ given $X=x$ is on $x$, opens the door to constructing novel families of dependence measures $\Lambda_\varphi$ induced by general convex functions $\varphi: \mathbb{R} \rightarrow \mathbb{R}$, containing, e.g., Chatterjee's coefficient of correlation as special case. After establishing additional useful properties of $\Lambda_\varphi$ we focus on continuous $(X,Y)$, translate $\Lambda_\varphi$ to the copula setting, consider the $L^p$-version and establish an estimator which is strongly consistent in full generality. A real data example and a simulation study illustrate the chosen approach and the performance of the estimator. Complementing the afore-mentioned results, we show how a slight modification of the construction underlying $\Lambda_\varphi$ can be used to define new measures of explainability generalizing the fraction of explained variance.

Many mechanisms behind the evolution of cooperation, such as reciprocity, indirect reciprocity, and altruistic punishment, require group knowledge of individual actions. But what keeps people cooperating when no one is looking? Conformist norm internalization, the tendency to abide by the behavior of the majority of the group, even when it is individually harmful, could be the answer. In this paper, we analyze a world where (1) there is group selection and punishment by indirect reciprocity but (2) many actions (half) go unobserved, and therefore unpunished. Can norm internalization fill this "observation gap" and lead to high levels of cooperation, even when agents may in principle cooperate only when likely to be caught and punished? Specifically, we seek to understand whether adding norm internalization to the strategy space in a public goods game can lead to higher levels of cooperation when both norm internalization and cooperation start out rare. We found the answer to be positive, but, interestingly, not because norm internalizers end up making up a substantial fraction of the population, nor because they cooperate much more than other agent types. Instead, norm internalizers, by polarizing, catalyzing, and stabilizing cooperation, can increase levels of cooperation of other agent types, while only making up a minority of the population themselves.

We give a short survey of recent results on sparse-grid linear algorithms of approximate recovery and integration of functions possessing a unweighted or weighted Sobolev mixed smoothness based on their sampled values at a certain finite set. Some of them are extended to more general cases.