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In this paper, we formulate and analyse a symmetric low-regularity integrator for solving the nonlinear Klein-Gordon equation in the $d$-dimensional space with $d=1,2,3$. The integrator is constructed based on the two-step trigonometric method and the proposed integrator has a simple form. Error estimates are rigorously presented to show that the integrator can achieve second-order time accuracy in the energy space under the regularity requirement in $H^{1+\frac{d}{4}}\times H^{\frac{d}{4}}$. Moreover, the time symmetry of the scheme ensures the good long-time energy conservation which is rigorously proved by the technique of modulated Fourier expansions. A numerical test is presented and the numerical results demonstrate the superiorities of the new integrator over some existing methods.

Advances in large language models (LLMs) have driven an explosion of interest about their societal impacts. Much of the discourse around how they will impact social equity has been cautionary or negative, focusing on questions like "how might LLMs be biased and how would we mitigate those biases?" This is a vital discussion: the ways in which AI generally, and LLMs specifically, can entrench biases have been well-documented. But equally vital, and much less discussed, is the more opportunity-focused counterpoint: "what promising applications do LLMs enable that could promote equity?" If LLMs are to enable a more equitable world, it is not enough just to play defense against their biases and failure modes. We must also go on offense, applying them positively to equity-enhancing use cases to increase opportunities for underserved groups and reduce societal discrimination. There are many choices which determine the impact of AI, and a fundamental choice very early in the pipeline is the problems we choose to apply it to. If we focus only later in the pipeline -- making LLMs marginally more fair as they facilitate use cases which intrinsically entrench power -- we will miss an important opportunity to guide them to equitable impacts. Here, we highlight the emerging potential of LLMs to promote equity by presenting four newly possible, promising research directions, while keeping risks and cautionary points in clear view.

We present an isogeometric collocation method for solving the biharmonic equation over planar bilinearly parameterized multi-patch domains. The developed approach is based on the use of the globally $C^4$-smooth isogeometric spline space [34] to approximate the solution of the considered partial differential equation, and proposes as collocation points two different choices, namely on the one hand the Greville points and on the other hand the so-called superconvergent points. Several examples demonstrate the potential of our collocation method for solving the biharmonic equation over planar multi-patch domains, and numerically study the convergence behavior of the two types of collocation points with respect to the $L^2$-norm as well as to equivalents of the $H^s$-seminorms for $1 \leq s \leq 4$. In the studied case of spline degree $p=9$, the numerical results indicate in case of the Greville points a convergence of order $\mathcal{O}(h^{p-3})$ independent of the considered (semi)norm, and show in case of the superconvergent points an improved convergence of order $\mathcal{O}(h^{p-2})$ for all (semi)norms except for the equivalent of the $H^4$-seminorm, where the order $\mathcal{O}(h^{p-3})$ is anyway optimal.

A posteriori reduced-order models, e.g. proper orthogonal decomposition, are essential to affordably tackle realistic parametric problems. They rely on a trustful training set, that is a family of full-order solutions (snapshots) representative of all possible outcomes of the parametric problem. Having such a rich collection of snapshots is not, in many cases, computationally viable. A strategy for data augmentation, designed for parametric laminar incompressible flows, is proposed to enrich poorly populated training sets. The goal is to include in the new, artificial snapshots emerging features, not present in the original basis, that do enhance the quality of the reduced-order solution. The methodologies devised are based on exploiting basic physical principles, such as mass and momentum conservation, to devise physically-relevant, artificial snapshots at a fraction of the cost of additional full-order solutions. Interestingly, the numerical results show that the ideas exploiting only mass conservation (i.e., incompressibility) are not producing significant added value with respect to the standard linear combinations of snapshots. Conversely, accounting for the linearized momentum balance via the Oseen equation does improve the quality of the resulting approximation and therefore is an effective data augmentation strategy in the framework of viscous incompressible laminar flows.

We provide a non-unit disk framework to solve combinatorial optimization problems such as Maximum Cut (Max-Cut) and Maximum Independent Set (MIS) on a Rydberg quantum annealer. Our setup consists of a many-body interacting Rydberg system where locally controllable light shifts are applied to individual qubits in order to map the graph problem onto the Ising spin model. Exploiting the flexibility that optical tweezers offer in terms of spatial arrangement, our numerical simulations implement the local-detuning protocol while globally driving the Rydberg annealer to the desired many-body ground state, which is also the solution to the optimization problem. Using optimal control methods, these solutions are obtained for prototype graphs with varying sizes at time scales well within the system lifetime and with approximation ratios close to one. The non-blockade approach facilitates the encoding of graph problems with specific topologies that can be realized in two-dimensional Rydberg configurations and is applicable to both unweighted as well as weighted graphs. A comparative analysis with fast simulated annealing is provided which highlights the advantages of our scheme in terms of system size, hardness of the graph, and the number of iterations required to converge to the solution.

In recent years many efforts have been devoted to finding bidiagonal factorizations of nonsingular totally positive matrices, since their accurate computation allows to numerically solve several important algebraic problems with great precision, even for large ill-conditioned matrices. In this framework, the present work provides the factorization of the collocation matrices of Newton bases -- of relevance when considering the Lagrange interpolation problem -- together with an algorithm that allows to numerically compute it to high relative accuracy. This further allows to determine the coefficients of the interpolating polynomial and to compute the singular values and the inverse of the collocation matrix. Conditions that guarantee high relative accuracy for these methods and, in the former case, for the classical recursion formula of divided differences, are determined. Numerical errors due to imprecise computer arithmetic or perturbed input data in the computation of the factorization are analyzed. Finally, numerical experiments illustrate the accuracy and effectiveness of the proposed methods with several algebraic problems, in stark contrast with traditional approaches.

In this paper, we study the stability and convergence of a fully discrete finite difference scheme for the initial value problem associated with the Korteweg-De Vries (KdV) equation. We employ the Crank-Nicolson method for temporal discretization and establish that the scheme is $L^2$-conservative. The convergence analysis reveals that utilizing inherent Kato's local smoothing effect, the proposed scheme converges to a classical solution for sufficiently regular initial data $u_0 \in H^{3}(\mathbb{R})$ and to a weak solution in $L^2(0,T;L^2_{\text{loc}}(\mathbb{R}))$ for non-smooth initial data $u_0 \in L^2(\mathbb{R})$. Optimal convergence rates in both time and space for the devised scheme are derived. The theoretical results are justified through several numerical illustrations.

Deep neural networks (DNNs) often fail silently with over-confident predictions on out-of-distribution (OOD) samples, posing risks in real-world deployments. Existing techniques predominantly emphasize either the feature representation space or the gradient norms computed with respect to DNN parameters, yet they overlook the intricate gradient distribution and the topology of classification regions. To address this gap, we introduce GRadient-aware Out-Of-Distribution detection in interpolated manifolds (GROOD), a novel framework that relies on the discriminative power of gradient space to distinguish between in-distribution (ID) and OOD samples. To build this space, GROOD relies on class prototypes together with a prototype that specifically captures OOD characteristics. Uniquely, our approach incorporates a targeted mix-up operation at an early intermediate layer of the DNN to refine the separation of gradient spaces between ID and OOD samples. We quantify OOD detection efficacy using the distance to the nearest neighbor gradients derived from the training set, yielding a robust OOD score. Experimental evaluations substantiate that the introduction of targeted input mix-upamplifies the separation between ID and OOD in the gradient space, yielding impressive results across diverse datasets. Notably, when benchmarked against ImageNet-1k, GROOD surpasses the established robustness of state-of-the-art baselines. Through this work, we establish the utility of leveraging gradient spaces and class prototypes for enhanced OOD detection for DNN in image classification.

Partitioned neural network functions are used to approximate the solution of partial differential equations. The problem domain is partitioned into non-overlapping subdomains and the partitioned neural network functions are defined on the given non-overlapping subdomains. Each neural network function then approximates the solution in each subdomain. To obtain the convergent neural network solution, certain continuity conditions on the partitioned neural network functions across the subdomain interface need to be included in the loss function, that is used to train the parameters in the neural network functions. In our work, by introducing suitable interface values, the loss function is reformulated into a sum of localized loss functions and each localized loss function is used to train the corresponding local neural network parameters. In addition, to accelerate the neural network solution convergence, the localized loss function is enriched with an augmented Lagrangian term, where the interface condition and the boundary condition are enforced as constraints on the local solutions by using Lagrange multipliers. The local neural network parameters and Lagrange multipliers are then found by optimizing the localized loss function. To take the advantage of the localized loss function for the parallel computation, an iterative algorithm is also proposed. For the proposed algorithms, their training performance and convergence are numerically studied for various test examples.

The goal of explainable Artificial Intelligence (XAI) is to generate human-interpretable explanations, but there are no computationally precise theories of how humans interpret AI generated explanations. The lack of theory means that validation of XAI must be done empirically, on a case-by-case basis, which prevents systematic theory-building in XAI. We propose a psychological theory of how humans draw conclusions from saliency maps, the most common form of XAI explanation, which for the first time allows for precise prediction of explainee inference conditioned on explanation. Our theory posits that absent explanation humans expect the AI to make similar decisions to themselves, and that they interpret an explanation by comparison to the explanations they themselves would give. Comparison is formalized via Shepard's universal law of generalization in a similarity space, a classic theory from cognitive science. A pre-registered user study on AI image classifications with saliency map explanations demonstrate that our theory quantitatively matches participants' predictions of the AI.