We examine a stochastic formulation for data-driven optimization wherein the decision-maker is not privy to the true distribution, but has knowledge that it lies in some hypothesis set and possesses a historical data set, from which information about it can be gleaned. We define a prescriptive solution as a decision rule mapping such a data set to decisions. As there does not exist prescriptive solutions that are generalizable over the entire hypothesis set, we define out-of-sample optimality as a local average over a neighbourhood of hypotheses, and averaged over the sampling distribution. We prove sufficient conditions for local out-of-sample optimality, which reduces to functions of the sufficient statistic of the hypothesis family. We present an optimization problem that would solve for such an out-of-sample optimal solution, and does so efficiently by a combination of sampling and bisection search algorithms. Finally, we illustrate our model on the newsvendor model, and find strong performance when compared against alternatives in the literature. There are potential implications of our research on end-to-end learning and Bayesian optimization.
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Stress prediction in porous materials and structures is challenging due to the high computational cost associated with direct numerical simulations. Convolutional Neural Network (CNN) based architectures have recently been proposed as surrogates to approximate and extrapolate the solution of such multiscale simulations. These methodologies are usually limited to 2D problems due to the high computational cost of 3D voxel based CNNs. We propose a novel geometric learning approach based on a Graph Neural Network (GNN) that efficiently deals with three-dimensional problems by performing convolutions over 2D surfaces only. Following our previous developments using pixel-based CNN, we train the GNN to automatically add local fine-scale stress corrections to an inexpensively computed coarse stress prediction in the porous structure of interest. Our method is Bayesian and generates densities of stress fields, from which credible intervals may be extracted. As a second scientific contribution, we propose to improve the extrapolation ability of our network by deploying a strategy of online physics-based corrections. Specifically, we condition the posterior predictions of our probabilistic predictions to satisfy partial equilibrium at the microscale, at the inference stage. This is done using an Ensemble Kalman algorithm, to ensure tractability of the Bayesian conditioning operation. We show that this innovative methodology allows us to alleviate the effect of undesirable biases observed in the outputs of the uncorrected GNN, and improves the accuracy of the predictions in general.
We numerically investigate the generalized Steklov problem for the modified Helmholtz equation and focus on the relation between its spectrum and the geometric structure of the domain. We address three distinct aspects: (i) the asymptotic behavior of eigenvalues for polygonal domains; (ii) the dependence of the integrals of eigenfunctions on the domain symmetries; and (iii) the localization and exponential decay of Steklov eigenfunctions away from the boundary for smooth shapes and in the presence of corners. For this purpose, we implemented two complementary numerical methods to compute the eigenvalues and eigenfunctions of the associated Dirichlet-to-Neumann operator for various simply-connected planar domains. We also discuss applications of the obtained results in the theory of diffusion-controlled reactions and formulate several conjectures with relevance in spectral geometry.
Optical computing systems can provide high-speed and low-energy data processing but face deficiencies in computationally demanding training and simulation-to-reality gap. We propose a model-free solution for lightweight in situ optimization of optical computing systems based on the score gradient estimation algorithm. This approach treats the system as a black box and back-propagates loss directly to the optical weights' probabilistic distributions, hence circumventing the need for computation-heavy and biased system simulation. We demonstrate a superior classification accuracy on the MNIST and FMNIST datasets through experiments on a single-layer diffractive optical computing system. Furthermore, we show its potential for image-free and high-speed cell analysis. The inherent simplicity of our proposed method, combined with its low demand for computational resources, expedites the transition of optical computing from laboratory demonstrations to real-world applications.
We propose a new framework for the simultaneous inference of monotone and smoothly time-varying functions under complex temporal dynamics utilizing the monotone rearrangement and the nonparametric estimation. We capitalize the Gaussian approximation for the nonparametric monotone estimator and construct the asymptotically correct simultaneous confidence bands (SCBs) by carefully designed bootstrap methods. We investigate two general and practical scenarios. The first is the simultaneous inference of monotone smooth trends from moderately high-dimensional time series, and the proposed algorithm has been employed for the joint inference of temperature curves from multiple areas. Specifically, most existing methods are designed for a single monotone smooth trend. In such cases, our proposed SCB empirically exhibits the narrowest width among existing approaches while maintaining confidence levels, and has been used for testing several hypotheses tailored to global warming. The second scenario involves simultaneous inference of monotone and smoothly time-varying regression coefficients in time-varying coefficient linear models. The proposed algorithm has been utilized for testing the impact of sunshine duration on temperature which is believed to be increasing by the increasingly severe greenhouse effect. The validity of the proposed methods has been justified in theory as well as by extensive simulations.
In prediction settings where data are collected over time, it is often of interest to understand both the importance of variables for predicting the response at each time point and the importance summarized over the time series. Building on recent advances in estimation and inference for variable importance measures, we define summaries of variable importance trajectories. These measures can be estimated and the same approaches for inference can be applied regardless of the choice of the algorithm(s) used to estimate the prediction function. We propose a nonparametric efficient estimation and inference procedure as well as a null hypothesis testing procedure that are valid even when complex machine learning tools are used for prediction. Through simulations, we demonstrate that our proposed procedures have good operating characteristics, and we illustrate their use by investigating the longitudinal importance of risk factors for suicide attempt.
Lyapunov functions play a vital role in the context of control theory for nonlinear dynamical systems. Besides its classical use for stability analysis, Lyapunov functions also arise in iterative schemes for computing optimal feedback laws such as the well-known policy iteration. In this manuscript, the focus is on the Lyapunov function of a nonlinear autonomous finite-dimensional dynamical system which will be rewritten as an infinite-dimensional linear system using the Koopman or composition operator. Since this infinite-dimensional system has the structure of a weak-* continuous semigroup, in a specially weighted $\mathrm{L}^p$-space one can establish a connection between the solution of an operator Lyapunov equation and the desired Lyapunov function. It will be shown that the solution to this operator equation attains a rapid eigenvalue decay which justifies finite rank approximations with numerical methods. The potential benefit for numerical computations will be demonstrated with two short examples.
We propose a method to modify a polygonal mesh in order to fit the zero-isoline of a level set function by extending a standard body-fitted strategy to a tessellation with arbitrarily-shaped elements. The novel level set-fitted approach, in combination with a Discontinuous Galerkin finite element approximation, provides an ideal setting to model physical problems characterized by embedded or evolving complex geometries, since it allows skipping any mesh post-processing in terms of grid quality. The proposed methodology is firstly assessed on the linear elasticity equation, by verifying the approximation capability of the level set-fitted approach when dealing with configurations with heterogeneous material properties. Successively, we combine the level set-fitted methodology with a minimum compliance topology optimization technique, in order to deliver optimized layouts exhibiting crisp boundaries and reliable mechanical performances. An extensive numerical test campaign confirms the effectiveness of the proposed method.
We study Whitney-type estimates for approximation of convex functions in the uniform norm on various convex multivariate domains while paying a particular attention to the dependence of the involved constants on the dimension and the geometry of the domain.
This paper focuses on the construction of accurate and predictive data-driven reduced models of large-scale numerical simulations with complex dynamics and sparse training data sets. In these settings, standard, single-domain approaches may be too inaccurate or may overfit and hence generalize poorly. Moreover, processing large-scale data sets typically requires significant memory and computing resources which can render single-domain approaches computationally prohibitive. To address these challenges, we introduce a domain decomposition formulation into the construction of a data-driven reduced model. In doing so, the basis functions used in the reduced model approximation become localized in space, which can increase the accuracy of the domain-decomposed approximation of the complex dynamics. The decomposition furthermore reduces the memory and computing requirements to process the underlying large-scale training data set. We demonstrate the effectiveness and scalability of our approach in a large-scale three-dimensional unsteady rotating detonation rocket engine simulation scenario with over $75$ million degrees of freedom and a sparse training data set. Our results show that compared to the single-domain approach, the domain-decomposed version reduces both the training and prediction errors for pressure by up to $13 \%$ and up to $5\%$ for other key quantities, such as temperature, and fuel and oxidizer mass fractions. Lastly, our approach decreases the memory requirements for processing by almost a factor of four, which in turn reduces the computing requirements as well.
Stochastic filtering is a vibrant area of research in both control theory and statistics, with broad applications in many scientific fields. Despite its extensive historical development, there still lacks an effective method for joint parameter-state estimation in SDEs. The state-of-the-art particle filtering methods suffer from either sample degeneracy or information loss, with both issues stemming from the dynamics of the particles generated to represent system parameters. This paper provides a novel and effective approach for joint parameter-state estimation in SDEs via Rao-Blackwellization and modularization. Our method operates in two layers: the first layer estimates the system states using a bootstrap particle filter, and the second layer marginalizes out system parameters explicitly. This strategy circumvents the need to generate particles representing system parameters, thereby mitigating their associated problems of sample degeneracy and information loss. Moreover, our method employs a modularization approach when integrating out the parameters, which significantly reduces the computational complexity. All these designs ensure the superior performance of our method. Finally, a numerical example is presented to illustrate that our method outperforms existing approaches by a large margin.
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