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We propose a data-driven, closure model for Reynolds-averaged Navier-Stokes (RANS) simulations that incorporates aleatoric, model uncertainty. The proposed closure consists of two parts. A parametric one, which utilizes previously proposed, neural-network-based tensor basis functions dependent on the rate of strain and rotation tensor invariants. This is complemented by latent, random variables which account for aleatoric model errors. A fully Bayesian formulation is proposed, combined with a sparsity-inducing prior in order to identify regions in the problem domain where the parametric closure is insufficient and where stochastic corrections to the Reynolds stress tensor are needed. Training is performed using sparse, indirect data, such as mean velocities and pressures, in contrast to the majority of alternatives that require direct Reynolds stress data. For inference and learning, a Stochastic Variational Inference scheme is employed, which is based on Monte Carlo estimates of the pertinent objective in conjunction with the reparametrization trick. This necessitates derivatives of the output of the RANS solver, for which we developed an adjoint-based formulation. In this manner, the parametric sensitivities from the differentiable solver can be combined with the built-in, automatic differentiation capability of the neural network library in order to enable an end-to-end differentiable framework. We demonstrate the capability of the proposed model to produce accurate, probabilistic, predictive estimates for all flow quantities, even in regions where model errors are present, on a separated flow in the backward-facing step benchmark problem.

Approximate Bayesian computation (ABC) is a class of Bayesian inference algorithms that targets for problems with intractable or {unavailable} likelihood function. It uses synthetic data drawn from the simulation model to approximate the posterior distribution. However, ABC is computationally intensive for complex models in which simulating synthetic data is very expensive. In this article, we propose an early rejection Markov chain Monte Carlo (ejMCMC) sampler based on Gaussian processes to accelerate inference speed. We early reject samples in the first stage of the kernel using a discrepancy model, in which the discrepancy between the simulated and observed data is modeled by Gaussian process (GP). Hence, the synthetic data is generated only if the parameter space is worth exploring. We demonstrate from theory, simulation experiments, and real data analysis that the new algorithm significantly improves inference efficiency compared to existing early-rejection MCMC algorithms. In addition, we employ our proposed method within an ABC sequential Monte Carlo (SMC) sampler. In our numerical experiments, we use examples of ordinary differential equations, stochastic differential equations, and delay differential equations to demonstrate the effectiveness of the proposed algorithm. We develop an R package that is available at //github.com/caofff/ejMCMC.

Threshold selection is a fundamental problem in any threshold-based extreme value analysis. While models are asymptotically motivated, selecting an appropriate threshold for finite samples is difficult and highly subjective through standard methods. Inference for high quantiles can also be highly sensitive to the choice of threshold. Too low a threshold choice leads to bias in the fit of the extreme value model, while too high a choice leads to unnecessary additional uncertainty in the estimation of model parameters. We develop a novel methodology for automated threshold selection that directly tackles this bias-variance trade-off. We also develop a method to account for the uncertainty in the threshold estimation and propagate this uncertainty through to high quantile inference. Through a simulation study, we demonstrate the effectiveness of our method for threshold selection and subsequent extreme quantile estimation, relative to the leading existing methods, and show how the method's effectiveness is not sensitive to the tuning parameters. We apply our method to the well-known, troublesome example of the River Nidd dataset.

In this work we consider the Allen--Cahn equation, a prototypical model problem in nonlinear dynamics that exhibits bifurcations corresponding to variations of a deterministic bifurcation parameter. Going beyond the state-of-the-art, we introduce a random coefficient function in the linear reaction part of the equation, thereby accounting for random, spatially-heterogeneous effects. Importantly, we assume a spatially constant, deterministic mean value of the random coefficient. We show that this mean value is in fact a bifurcation parameter in the Allen--Cahn equation with random coefficients. Moreover, we show that the bifurcation points and bifurcation curves become random objects. We consider two distinct modelling situations: (i) for a spatially homogeneous coefficient we derive analytical expressions for the distribution of the bifurcation points and show that the bifurcation curves are random shifts of a fixed reference curve; (ii) for a spatially heterogeneous coefficient we employ a generalized polynomial chaos expansion to approximate the statistical properties of the random bifurcation points and bifurcation curves. We present numerical examples in 1D physical space, where we combine the popular software package Continuation Core and Toolboxes (CoCo) for numerical continuation and the Sparse Grids Matlab Kit for the polynomial chaos expansion. Our exposition addresses both, dynamical systems and uncertainty quantification, highlighting how analytical and numerical tools from both areas can be combined efficiently for the challenging uncertainty quantification analysis of bifurcations in random differential equations.

We present a new approach to compute eigenvalues and eigenvectors of locally definite multiparameter eigenvalue problems by its signed multiindex. The method has the interpretation of a semismooth Newton method applied to certain functions that have a unique zero. We can therefore show local quadratic convergence, and for certain extreme eigenvalues even global linear convergence of the method. Local definiteness is a weaker condition than right and left definiteness, which is often considered for multiparameter eigenvalue problems. These conditions are naturally satisfied for multiparameter Sturm-Liouville problems that arise when separation of variables can be applied to multidimensional boundary eigenvalue problems.

Hybrid quantum-classical computing in the noisy intermediate-scale quantum (NISQ) era with variational algorithms can exhibit barren plateau issues, causing difficult convergence of gradient-based optimization techniques. In this paper, we discuss "post-variational strategies", which shift tunable parameters from the quantum computer to the classical computer, opting for ensemble strategies when optimizing quantum models. We discuss various strategies and design principles for constructing individual quantum circuits, where the resulting ensembles can be optimized with convex programming. Further, we discuss architectural designs of post-variational quantum neural networks and analyze the propagation of estimation errors throughout such neural networks. Finally, we show that empirically, post-variational quantum neural networks using our architectural designs can potentially provide better results than variational algorithms and performance comparable to that of two-layer neural networks.

Learning approximations to smooth target functions of many variables from finite sets of pointwise samples is an important task in scientific computing and its many applications in computational science and engineering. Despite well over half a century of research on high-dimensional approximation, this remains a challenging problem. Yet, significant advances have been made in the last decade towards efficient methods for doing this, commencing with so-called sparse polynomial approximation methods and continuing most recently with methods based on Deep Neural Networks (DNNs). In tandem, there have been substantial advances in the relevant approximation theory and analysis of these techniques. In this work, we survey this recent progress. We describe the contemporary motivations for this problem, which stem from parametric models and computational uncertainty quantification; the relevant function classes, namely, classes of infinite-dimensional, Banach-valued, holomorphic functions; fundamental limits of learnability from finite data for these classes; and finally, sparse polynomial and DNN methods for efficiently learning such functions from finite data. For the latter, there is currently a significant gap between the approximation theory of DNNs and the practical performance of deep learning. Aiming to narrow this gap, we develop the topic of practical existence theory, which asserts the existence of dimension-independent DNN architectures and training strategies that achieve provably near-optimal generalization errors in terms of the amount of training data.

Functional data analysis is an important research field in statistics which treats data as random functions drawn from some infinite-dimensional functional space, and functional principal component analysis (FPCA) based on eigen-decomposition plays a central role for data reduction and representation. After nearly three decades of research, there remains a key problem unsolved, namely, the perturbation analysis of covariance operator for diverging number of eigencomponents obtained from noisy and discretely observed data. This is fundamental for studying models and methods based on FPCA, while there has not been substantial progress since Hall, M\"uller and Wang (2006)'s result for a fixed number of eigenfunction estimates. In this work, we aim to establish a unified theory for this problem, obtaining upper bounds for eigenfunctions with diverging indices in both the $\mathcal{L}^2$ and supremum norms, and deriving the asymptotic distributions of eigenvalues for a wide range of sampling schemes. Our results provide insight into the phenomenon when the $\mathcal{L}^{2}$ bound of eigenfunction estimates with diverging indices is minimax optimal as if the curves are fully observed, and reveal the transition of convergence rates from nonparametric to parametric regimes in connection to sparse or dense sampling. We also develop a double truncation technique to handle the uniform convergence of estimated covariance and eigenfunctions. The technical arguments in this work are useful for handling the perturbation series with noisy and discretely observed functional data and can be applied in models or those involving inverse problems based on FPCA as regularization, such as functional linear regression.

Progress in the realm of quantum technologies is paving the way for a multitude of potential applications across different sectors. However, the reduced number of available quantum computers, their technical limitations and the high demand for their use are posing some problems for developers and researchers. Mainly, users trying to execute quantum circuits on these devices are usually facing long waiting times in the tasks queues. In this context, this work propose a technique to reduce waiting times and optimize quantum computers usage by scheduling circuits from different users into combined circuits that are executed at the same time. To validate this proposal, different widely known quantum algorithms have been selected and executed in combined circuits. The obtained results are then compared with the results of executing the same algorithms in an isolated way. This allowed us to measure the impact of the use of the scheduler. Among the obtained results, it has been possible to verify that the noise suffered by executing a combination of circuits through the proposed scheduler does not critically affect the outcomes.

We consider the problem of causal inference based on observational data (or the related missing data problem) with a binary or discrete treatment variable. In that context we study counterfactual density estimation, which provides more nuanced information than counterfactual mean estimation (i.e., the average treatment effect). We impose the shape-constraint of log-concavity (a unimodality constraint) on the counterfactual densities, and then develop doubly robust estimators of the log-concave counterfactual density (based on an augmented inverse-probability weighted pseudo-outcome), and show the consistency in various global metrics of that estimator. Based on that estimator we also develop asymptotically valid pointwise confidence intervals for the counterfactual density.