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Epidemiologists have a growing interest in employing computational approaches to solve analytic problems, with simulation being arguably the most accessible among all approaches. While previous literature discussed the utility of simulation and demonstrated how to carry out them, few have focused on connecting underlying statistical concepts to these simulation approaches, creating gaps between theory and application. Based on the recent series of discussions on the balancing intercept, we explain the growing complexity when generalizing the balancing intercept to a wider class of simulations and revise the closed-form equation for the balancing intercept under assumptions. The discussion can broadly inform the future design of more complex simulations and emphasize the importance of applying statistical thinking in the new era of computational science.

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The approach to analysing compositional data has been dominated by the use of logratio transformations, to ensure exact subcompositional coherence and, in some situations, exact isometry as well. A problem with this approach is that data zeros, found in most applications, have to be replaced to allow the logarithmic transformation. An alternative new approach, called the `chiPower' transformation, which allows data zeros, is to combine the standardization inherent in the chi-square distance in correspondence analysis, with the essential elements of the Box-Cox power transformation. The chiPower transformation is justified because it} defines between-sample distances that tend to logratio distances for strictly positive data as the power parameter tends to zero, and are then equivalent to transforming to logratios. For data with zeros, a value of the power can be identified that brings the chiPower transformation as close as possible to a logratio transformation, without having to substitute the zeros. Especially in the area of high-dimensional data, this alternative approach can present such a high level of coherence and isometry as to be a valid approach to the analysis of compositional data. Furthermore, in a supervised learning context, if the compositional variables serve as predictors of a response in a modelling framework, for example generalized linear models, then the power can be used as a tuning parameter in optimizing the accuracy of prediction through cross-validation. The chiPower-transformed variables have a straightforward interpretation, since they are each identified with single compositional parts, not ratios.

We consider discrete best approximation problems formulated and solved in the framework of tropical algebra that deals with semirings and semifields with idempotent addition. Given a set of samples each consisting of input and output of an unknown function defined on an idempotent semifield, the problems are to find a best approximation of the function by tropical Puiseux polynomial and rational functions. A new solution approach is proposed which involves the reduction of the problem of polynomial approximation to best approximate solution of a tropical linear vector equation with an unknown vector on one side (a one-sided equation). We derive a best approximate solution to the one-sided equation end evaluate the inherent approximation error in a direct analytical form. Furthermore, we reduce the rational approximation problem to the best approximate solution of an equation with unknown vectors on both sides (a two-sided equation). A best approximate solution to the two-sided equation is obtained in numerical form by using an iterative alternating algorithm. To illustrate the technique developed, we solve example approximation problems in terms of a real semifield where addition is defined as maximum and multiplication as arithmetic addition (max-plus algebra), which correspond to the best Chebyshev approximation by piecewise linear functions.

Hopfield networks are an attractive choice for solving many types of computational problems because they provide a biologically plausible mechanism. The Self-Optimization (SO) model adds to the Hopfield network by using a biologically founded Hebbian learning rule, in combination with repeated network resets to arbitrary initial states, for optimizing its own behavior towards some desirable goal state encoded in the network. In order to better understand that process, we demonstrate first that the SO model can solve concrete combinatorial problems in SAT form, using two examples of the Liars problem and the map coloring problem. In addition, we show how under some conditions critical information might get lost forever with the learned network producing seemingly optimal solutions that are in fact inappropriate for the problem it was tasked to solve. What appears to be an undesirable side-effect of the SO model, can provide insight into its process for solving intractable problems.

Deep learning methods are emerging as popular computational tools for solving forward and inverse problems in traffic flow. In this paper, we study a neural operator framework for learning solutions to nonlinear hyperbolic partial differential equations with applications in macroscopic traffic flow models. In this framework, an operator is trained to map heterogeneous and sparse traffic input data to the complete macroscopic traffic state in a supervised learning setting. We chose a physics-informed Fourier neural operator ($\pi$-FNO) as the operator, where an additional physics loss based on a discrete conservation law regularizes the problem during training to improve the shock predictions. We also propose to use training data generated from random piecewise constant input data to systematically capture the shock and rarefied solutions. From experiments using the LWR traffic flow model, we found superior accuracy in predicting the density dynamics of a ring-road network and urban signalized road. We also found that the operator can be trained using simple traffic density dynamics, e.g., consisting of $2-3$ vehicle queues and $1-2$ traffic signal cycles, and it can predict density dynamics for heterogeneous vehicle queue distributions and multiple traffic signal cycles $(\geq 2)$ with an acceptable error. The extrapolation error grew sub-linearly with input complexity for a proper choice of the model architecture and training data. Adding a physics regularizer aided in learning long-term traffic density dynamics, especially for problems with periodic boundary data.

We present the full approximation scheme constraint decomposition (FASCD) multilevel method for solving variational inequalities (VIs). FASCD is a common extension of both the full approximation scheme (FAS) multigrid technique for nonlinear partial differential equations, due to A.~Brandt, and the constraint decomposition (CD) method introduced by X.-C.~Tai for VIs arising in optimization. We extend the CD idea by exploiting the telescoping nature of certain function space subset decompositions arising from multilevel mesh hierarchies. When a reduced-space (active set) Newton method is applied as a smoother, with work proportional to the number of unknowns on a given mesh level, FASCD V-cycles exhibit nearly mesh-independent convergence rates, and full multigrid cycles are optimal solvers. The example problems include differential operators which are symmetric linear, nonsymmetric linear, and nonlinear, in unilateral and bilateral VI problems.

Tikhonov regularization is a widely used technique in solving inverse problems that can enforce prior properties on the desired solution. In this paper, we propose a Krylov subspace based iterative method for solving linear inverse problems with general-form Tikhonov regularization term $x^TMx$, where $M$ is a positive semi-definite matrix. An iterative process called the preconditioned Golub-Kahan bidiagonalization (pGKB) is designed, which implicitly utilizes a proper preconditioner to generate a series of solution subspaces with desirable properties encoded by the regularizer $x^TMx$. Based on the pGKB process, we propose an iterative regularization algorithm via projecting the original problem onto small dimensional solution subspaces. We analyze regularization effect of this algorithm, including the incorporation of prior properties of the desired solution into the solution subspace and the semi-convergence behavior of regularized solution. To overcome instabilities caused by semi-convergence, we further propose two pGKB based hybrid regularization algorithms. All the proposed algorithms are tested on both small-scale and large-scale linear inverse problems. Numerical results demonstrate that these iterative algorithms exhibit excellent performance, outperforming other state-of-the-art algorithms in some cases.

We address the computational efficiency in solving the A-optimal Bayesian design of experiments problems for which the observational map is based on partial differential equations and, consequently, is computationally expensive to evaluate. A-optimality is a widely used and easy-to-interpret criterion for Bayesian experimental design. This criterion seeks the optimal experimental design by minimizing the expected conditional variance, which is also known as the expected posterior variance. This study presents a novel likelihood-free approach to the A-optimal experimental design that does not require sampling or integrating the Bayesian posterior distribution. The expected conditional variance is obtained via the variance of the conditional expectation using the law of total variance, and we take advantage of the orthogonal projection property to approximate the conditional expectation. We derive an asymptotic error estimation for the proposed estimator of the expected conditional variance and show that the intractability of the posterior distribution does not affect the performance of our approach. We use an artificial neural network (ANN) to approximate the nonlinear conditional expectation in the implementation of our method. We then extend our approach for dealing with the case that the domain of experimental design parameters is continuous by integrating the training process of the ANN into minimizing the expected conditional variance. Through numerical experiments, we demonstrate that our method greatly reduces the number of observation model evaluations compared with widely used importance sampling-based approaches. This reduction is crucial, considering the high computational cost of the observational models. Code is available at //github.com/vinh-tr-hoang/DOEviaPACE.

We describe a novel algorithm for solving general parametric (nonlinear) eigenvalue problems. Our method has two steps: first, high-accuracy solutions of non-parametric versions of the problem are gathered at some values of the parameters; these are then combined to obtain global approximations of the parametric eigenvalues. To gather the non-parametric data, we use non-intrusive contour-integration-based methods, which, however, cannot track eigenvalues that migrate into/out of the contour as the parameter changes. Special strategies are described for performing the combination-over-parameter step despite having only partial information on such "migrating" eigenvalues. Moreover, we dedicate a special focus to the approximation of eigenvalues that undergo bifurcations. Finally, we propose an adaptive strategy that allows one to effectively apply our method even without any a priori information on the behavior of the sought-after eigenvalues. Numerical tests are performed, showing that our algorithm can achieve remarkably high approximation accuracy.

Stochastic inverse problems are typically encountered when it is wanted to quantify the uncertainty affecting the inputs of computer models. They consist in estimating input distributions from noisy, observable outputs, and such problems are increasingly examined in Bayesian contexts where the targeted inputs are affected by stochastic uncertainties. In this regard, a stochastic input can be qualified as meaningful if it explains most of the output uncertainty. While such inverse problems are characterized by identifiability conditions, constraints of "signal to noise", that can formalize this meaningfulness, should be accounted for within the definition of the model, prior to inference. This article investigates the possibility of forcing a solution to be meaningful in the context of parametric uncertainty quantification, through the tools of global sensitivity analysis and information theory (variance, entropy, Fisher information). Such forcings have mainly the nature of constraints placed on the input covariance, and can be made explicit by considering linear or linearizable models. Simulated experiments indicate that, when injected into the modeling process, these constraints can limit the influence of measurement or process noise on the estimation of the input distribution, and let hope for future extensions in a full non-linear framework, for example through the use of linear Gaussian mixtures.

Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related, and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the Predictive, Descriptive, Relevant (PDR) framework for discussing interpretations. The PDR framework provides three overarching desiderata for evaluation: predictive accuracy, descriptive accuracy and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post-hoc categories, with sub-groups including sparsity, modularity and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often under-appreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.

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