High-order implicit shock tracking (fitting) is a class of high-order, optimization-based numerical methods to approximate solutions of conservation laws with non-smooth features by aligning elements of the computational mesh with non-smooth features. This ensures the non-smooth features are perfectly represented by inter-element jumps and high-order basis functions approximate smooth regions of the solution without nonlinear stabilization, which leads to accurate approximations on traditionally coarse meshes. In this work, we extend implicit shock tracking to time-dependent problems using a slab-based space-time approach. This is achieved by reformulating a time-dependent conservation law as a steady conservation law in one higher dimension and applying existing implicit shock tracking techniques. To avoid computations over the entire time domain and unstructured mesh generation in higher dimensions, we introduce a general procedure to generate conforming, simplex-only meshes of space-time slabs in such a way that preserves features (e.g., curved elements, refinement regions) from previous time slabs. The use of space-time slabs also simplifies the shock tracking problem by reducing temporal complexity. Several practical adaptations of the implicit shock tracking solvers are developed for the space-time setting including 1) a self-adjusting temporal boundary, 2) nondimensionalization of a space-time slab, 3) adaptive mesh refinement, and 4) shock boundary conditions, which lead to accurate solutions on coarse space-time grids, even for problem with complex flow features such as curved shocks, shock formation, shock-shock and shock-boundary interaction, and triple points.
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This paper studies discretization of time-dependent partial differential equations (PDEs) by proper orthogonal decomposition reduced order models (POD-ROMs). Most of the analysis in the literature has been performed on fully-discrete methods using first order methods in time, typically the implicit Euler time integrator. Our aim is to show which kind of error bounds can be obtained using any time integrator, both in the full order model (FOM), applied to compute the snapshots, and in the POD-ROM method. To this end, we analyze in this paper the continuous-in-time case for both the FOM and POD-ROM methods, although the POD basis is obtained from snapshots taken at a discrete (i.e., not continuous) set times. Two cases for the set of snapshots are considered: The case in which the snapshots are based on first order divided differences in time and the case in which they are based on temporal derivatives. Optimal pointwise-in-time error bounds {between the FOM and the POD-ROM solutions} are proved for the $L^2(\Omega)$ norm of the error for a semilinear reaction-diffusion model problem. The dependency of the errors on the distance in time between two consecutive snapshots and on the tail of the POD eigenvalues is tracked. Our detailed analysis allows to show that, in some situations, a small number of snapshots in a given time interval might be sufficient to accurately approximate the solution in the full interval. Numerical studies support the error analysis.
High-performing out-of-distribution (OOD) detection, both anomaly and novel class, is an important prerequisite for the practical use of classification models. In this paper, we focus on the species recognition task in images concerned with large databases, a large number of fine-grained hierarchical classes, severe class imbalance, and varying image quality. We propose a framework for combining individual OOD measures into one combined OOD (COOD) measure using a supervised model. The individual measures are several existing state-of-the-art measures and several novel OOD measures developed with novel class detection and hierarchical class structure in mind. COOD was extensively evaluated on three large-scale (500k+ images) biodiversity datasets in the context of anomaly and novel class detection. We show that COOD outperforms individual, including state-of-the-art, OOD measures by a large margin in terms of TPR@1% FPR in the majority of experiments, e.g., improving detecting ImageNet images (OOD) from 54.3% to 85.4% for the iNaturalist 2018 dataset. SHAP (feature contribution) analysis shows that different individual OOD measures are essential for various tasks, indicating that multiple OOD measures and combinations are needed to generalize. Additionally, we show that explicitly considering ID images that are incorrectly classified for the original (species) recognition task is important for constructing high-performing OOD detection methods and for practical applicability. The framework can easily be extended or adapted to other tasks and media modalities.
The Sum-of-Squares (SOS) approximation method is a technique used in optimization problems to derive lower bounds on the optimal value of an objective function. By representing the objective function as a sum of squares in a feature space, the SOS method transforms non-convex global optimization problems into solvable semidefinite programs. This note presents an overview of the SOS method. We start with its application in finite-dimensional feature spaces and, subsequently, we extend it to infinite-dimensional feature spaces using reproducing kernels (k-SOS). Additionally, we highlight the utilization of SOS for estimating some relevant quantities in information theory, including the log-partition function.
The consistency of the maximum likelihood estimator for mixtures of elliptically-symmetric distributions for estimating its population version is shown, where the underlying distribution $P$ is nonparametric and does not necessarily belong to the class of mixtures on which the estimator is based. In a situation where $P$ is a mixture of well enough separated but nonparametric distributions it is shown that the components of the population version of the estimator correspond to the well separated components of $P$. This provides some theoretical justification for the use of such estimators for cluster analysis in case that $P$ has well separated subpopulations even if these subpopulations differ from what the mixture model assumes.
In this manuscript, we combine non-intrusive reduced order models (ROMs) with space-dependent aggregation techniques to build a mixed-ROM. The prediction of the mixed formulation is given by a convex linear combination of the predictions of some previously-trained ROMs, where we assign to each model a space-dependent weight. The ROMs taken into account to build the mixed model exploit different reduction techniques, such as Proper Orthogonal Decomposition (POD) and AutoEncoders (AE), and/or different approximation techniques, namely a Radial Basis Function Interpolation (RBF), a Gaussian Process Regression (GPR) or a feed-forward Artificial Neural Network (ANN). The contribution of each model is retained with higher weights in the regions where the model performs best, and, vice versa, with smaller weights where the model has a lower accuracy with respect to the other models. Finally, a regression technique, namely a Random Forest, is exploited to evaluate the weights for unseen conditions. The performance of the aggregated model is evaluated on two different test cases: the 2D flow past a NACA 4412 airfoil, with an angle of attack of 5 degrees, having as parameter the Reynolds number varying between 1e5 and 1e6 and a transonic flow over a NACA 0012 airfoil, considering as parameter the angle of attack. In both cases, the mixed-ROM has provided improved accuracy with respect to each individual ROM technique.
The sparsity-ranked lasso (SRL) has been developed for model selection and estimation in the presence of interactions and polynomials. The main tenet of the SRL is that an algorithm should be more skeptical of higher-order polynomials and interactions *a priori* compared to main effects, and hence the inclusion of these more complex terms should require a higher level of evidence. In time series, the same idea of ranked prior skepticism can be applied to the possibly seasonal autoregressive (AR) structure of the series during the model fitting process, becoming especially useful in settings with uncertain or multiple modes of seasonality. The SRL can naturally incorporate exogenous variables, with streamlined options for inference and/or feature selection. The fitting process is quick even for large series with a high-dimensional feature set. In this work, we discuss both the formulation of this procedure and the software we have developed for its implementation via the **fastTS** R package. We explore the performance of our SRL-based approach in a novel application involving the autoregressive modeling of hourly emergency room arrivals at the University of Iowa Hospitals and Clinics. We find that the SRL is considerably faster than its competitors, while producing more accurate predictions.
Mendelian randomization is an instrumental variable method that utilizes genetic information to investigate the causal effect of a modifiable exposure on an outcome. In most cases, the exposure changes over time. Understanding the time-varying causal effect of the exposure can yield detailed insights into mechanistic effects and the potential impact of public health interventions. Recently, a growing number of Mendelian randomization studies have attempted to explore time-varying causal effects. However, the proposed approaches oversimplify temporal information and rely on overly restrictive structural assumptions, limiting their reliability in addressing time-varying causal problems. This paper considers a novel approach to estimate time-varying effects through continuous-time modelling by combining functional principal component analysis and weak-instrument-robust techniques. Our method effectively utilizes available data without making strong structural assumptions and can be applied in general settings where the exposure measurements occur at different timepoints for different individuals. We demonstrate through simulations that our proposed method performs well in estimating time-varying effects and provides reliable inference results when the time-varying effect form is correctly specified. The method could theoretically be used to estimate arbitrarily complex time-varying effects. However, there is a trade-off between model complexity and instrument strength. Estimating complex time-varying effects requires instruments that are unrealistically strong. We illustrate the application of this method in a case study examining the time-varying effects of systolic blood pressure on urea levels.
In algorithms for solving optimization problems constrained to a smooth manifold, retractions are a well-established tool to ensure that the iterates stay on the manifold. More recently, it has been demonstrated that retractions are a useful concept for other computational tasks on manifold as well, including interpolation tasks. In this work, we consider the application of retractions to the numerical integration of differential equations on fixed-rank matrix manifolds. This is closely related to dynamical low-rank approximation (DLRA) techniques. In fact, any retraction leads to a numerical integrator and, vice versa, certain DLRA techniques bear a direct relation with retractions. As an example for the latter, we introduce a new retraction, called KLS retraction, that is derived from the so-called unconventional integrator for DLRA. We also illustrate how retractions can be used to recover known DLRA techniques and to design new ones. In particular, this work introduces two novel numerical integration schemes that apply to differential equations on general manifolds: the accelerated forward Euler (AFE) method and the Projected Ralston--Hermite (PRH) method. Both methods build on retractions by using them as a tool for approximating curves on manifolds. The two methods are proven to have local truncation error of order three. Numerical experiments on classical DLRA examples highlight the advantages and shortcomings of these new methods.
The Scott-Vogelius element is a popular finite element for the discretization of the Stokes equations which enjoys inf-sup stability and gives divergence-free velocity approximation. However, it is well known that the convergence rates for the discrete pressure deteriorate in the presence of certain $critical$ $vertices$ in a triangulation of the domain. Modifications of the Scott-Vogelius element such as the recently introduced pressure-wired Stokes element also suffer from this effect. In this paper we introduce a simple modification strategy for these pressure spaces that preserves the inf-sup stability while the pressure converges at an optimal rate.
One of the main challenges for interpreting black-box models is the ability to uniquely decompose square-integrable functions of non-independent random inputs into a sum of functions of every possible subset of variables. However, dealing with dependencies among inputs can be complicated. We propose a novel framework to study this problem, linking three domains of mathematics: probability theory, functional analysis, and combinatorics. We show that, under two reasonable assumptions on the inputs (non-perfect functional dependence and non-degenerate stochastic dependence), it is always possible to decompose such a function uniquely. This generalizes the well-known Hoeffding decomposition. The elements of this decomposition can be expressed using oblique projections and allow for novel interpretability indices for evaluation and variance decomposition purposes. The properties of these novel indices are studied and discussed. This generalization offers a path towards a more precise uncertainty quantification, which can benefit sensitivity analysis and interpretability studies whenever the inputs are dependent. This decomposition is illustrated analytically, and the challenges for adopting these results in practice are discussed.
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