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This paper focuses on the comparison of networks on the basis of statistical inference. For that purpose, we rely on smooth graphon models as a nonparametric modeling strategy that is able to capture complex structural patterns. The graphon itself can be viewed more broadly as density or intensity function on networks, making the model a natural choice for comparison purposes. Extending graphon estimation towards modeling multiple networks simultaneously consequently provides substantial information about the (dis-)similarity between networks. Fitting such a joint model - which can be accomplished by applying an EM-type algorithm - provides a joint graphon estimate plus a corresponding prediction of the node positions for each network. In particular, it entails a generalized network alignment, where nearby nodes play similar structural roles in their respective domains. Given that, we construct a chi-squared test on equivalence of network structures. Simulation studies and real-world examples support the applicability of our network comparison strategy.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

The estimation of the generalization error of classifiers often relies on a validation set. Such a set is hardly available in few-shot learning scenarios, a highly disregarded shortcoming in the field. In these scenarios, it is common to rely on features extracted from pre-trained neural networks combined with distance-based classifiers such as nearest class mean. In this work, we introduce a Gaussian model of the feature distribution. By estimating the parameters of this model, we are able to predict the generalization error on new classification tasks with few samples. We observe that accurate distance estimates between class-conditional densities are the key to accurate estimates of the generalization performance. Therefore, we propose an unbiased estimator for these distances and integrate it in our numerical analysis. We empirically show that our approach outperforms alternatives such as the leave-one-out cross-validation strategy.

In simulation sciences, it is desirable to capture the real-world problem features as accurately as possible. Methods popular for scientific simulations such as the finite element method (FEM) and finite volume method (FVM) use piecewise polynomials to approximate various characteristics of a problem, such as the concentration profile and the temperature distribution across the domain. Polynomials are prone to creating artifacts such as Gibbs oscillations while capturing a complex profile. An efficient and accurate approach must be applied to deal with such inconsistencies in order to obtain accurate simulations. This often entails dealing with negative values for the concentration of chemicals, exceeding a percentage value over 100, and other such problems. We consider these inconsistencies in the context of partial differential equations (PDEs). We propose an innovative filter based on convex optimization to deal with the inconsistencies observed in polynomial-based simulations. In two or three spatial dimensions, additional complexities are involved in solving the problems related to structure preservation. We present the construction and application of a structure-preserving filter with a focus on multidimensional PDEs. Methods used such as the Barycentric interpolation for polynomial evaluation at arbitrary points in the domain and an optimized root-finder to identify points of interest improve the filter efficiency, usability, and robustness. Lastly, we present numerical experiments in 2D and 3D using discontinuous Galerkin formulation and demonstrate the filter's efficacy to preserve the desired structure. As a real-world application, implementation of the mathematical biology model involving platelet aggregation and blood coagulation has been reviewed and the issues around FEM implementation of the model are resolved by applying the proposed structure-preserving filter.

Physics-Informed Neural Network (PINN) has proven itself a powerful tool to obtain the numerical solutions of nonlinear partial differential equations (PDEs) leveraging the expressivity of deep neural networks and the computing power of modern heterogeneous hardware. However, its training is still time-consuming, especially in the multi-query and real-time simulation settings, and its parameterization often overly excessive. In this paper, we propose the Generative Pre-Trained PINN (GPT-PINN) to mitigate both challenges in the setting of parametric PDEs. GPT-PINN represents a brand-new meta-learning paradigm for parametric systems. As a network of networks, its outer-/meta-network is hyper-reduced with only one hidden layer having significantly reduced number of neurons. Moreover, its activation function at each hidden neuron is a (full) PINN pre-trained at a judiciously selected system configuration. The meta-network adaptively ``learns'' the parametric dependence of the system and ``grows'' this hidden layer one neuron at a time. In the end, by encompassing a very small number of networks trained at this set of adaptively-selected parameter values, the meta-network is capable of generating surrogate solutions for the parametric system across the entire parameter domain accurately and efficiently.

Functional regression analysis is an established tool for many contemporary scientific applications. Regression problems involving large and complex data sets are ubiquitous, and feature selection is crucial for avoiding overfitting and achieving accurate predictions. We propose a new, flexible, and ultra-efficient approach to perform feature selection in a sparse high dimensional function-on-function regression problem, and we show how to extend it to the scalar-on-function framework. Our method combines functional data, optimization, and machine learning techniques to perform feature selection and parameter estimation simultaneously. We exploit the properties of Functional Principal Components, and the sparsity inherent to the Dual Augmented Lagrangian problem to significantly reduce computational cost, and we introduce an adaptive scheme to improve selection accuracy. Through an extensive simulation study, we benchmark our approach to the best existing competitors and demonstrate a massive gain in terms of CPU time and selection performance without sacrificing the quality of the coefficients' estimation. Finally, we present an application to brain fMRI data from the AOMIC PIOP1 study.

Each year, deep learning demonstrates new and improved empirical results with deeper and wider neural networks. Meanwhile, with existing theoretical frameworks, it is difficult to analyze networks deeper than two layers without resorting to counting parameters or encountering sample complexity bounds that are exponential in depth. Perhaps it may be fruitful to try to analyze modern machine learning under a different lens. In this paper, we propose a novel information-theoretic framework with its own notions of regret and sample complexity for analyzing the data requirements of machine learning. With our framework, we first work through some classical examples such as scalar estimation and linear regression to build intuition and introduce general techniques. Then, we use the framework to study the sample complexity of learning from data generated by deep neural networks with ReLU activation units. For a particular prior distribution on weights, we establish sample complexity bounds that are simultaneously width independent and linear in depth. This prior distribution gives rise to high-dimensional latent representations that, with high probability, admit reasonably accurate low-dimensional approximations. We conclude by corroborating our theoretical results with experimental analysis of random single-hidden-layer neural networks.

This work introduces a reduced order modeling (ROM) framework for the solution of parameterized second-order linear elliptic partial differential equations formulated on unfitted geometries. The goal is to construct efficient projection-based ROMs, which rely on techniques such as the reduced basis method and discrete empirical interpolation. The presence of geometrical parameters in unfitted domain discretizations entails challenges for the application of standard ROMs. Therefore, in this work we propose a methodology based on i) extension of snapshots on the background mesh and ii) localization strategies to decrease the number of reduced basis functions. The method we obtain is computationally efficient and accurate, while it is agnostic with respect to the underlying discretization choice. We test the applicability of the proposed framework with numerical experiments on two model problems, namely the Poisson and linear elasticity problems. In particular, we study several benchmarks formulated on two-dimensional, trimmed domains discretized with splines and we observe a significant reduction of the online computational cost compared to standard ROMs for the same level of accuracy. Moreover, we show the applicability of our methodology to a three-dimensional geometry of a linear elastic problem.

Distributed sparse block codes (SBCs) exhibit compact representations for encoding and manipulating symbolic data structures using fixed-with vectors. One major challenge however is to disentangle, or factorize, such data structures into their constituent elements without having to search through all possible combinations. This factorization becomes more challenging when queried by noisy SBCs wherein symbol representations are relaxed due to perceptual uncertainty and approximations made when modern neural networks are used to generate the query vectors. To address these challenges, we first propose a fast and highly accurate method for factorizing a more flexible and hence generalized form of SBCs, dubbed GSBCs. Our iterative factorizer introduces a threshold-based nonlinear activation, a conditional random sampling, and an $\ell_\infty$-based similarity metric. Its random sampling mechanism in combination with the search in superposition allows to analytically determine the expected number of decoding iterations, which matches the empirical observations up to the GSBC's bundling capacity. Secondly, the proposed factorizer maintains its high accuracy when queried by noisy product vectors generated using deep convolutional neural networks (CNNs). This facilitates its application in replacing the large fully connected layer (FCL) in CNNs, whereby C trainable class vectors, or attribute combinations, can be implicitly represented by our factorizer having F-factor codebooks, each with $\sqrt[\leftroot{-2}\uproot{2}F]{C}$ fixed codevectors. We provide a methodology to flexibly integrate our factorizer in the classification layer of CNNs with a novel loss function. We demonstrate the feasibility of our method on four deep CNN architectures over CIFAR-100, ImageNet-1K, and RAVEN datasets. In all use cases, the number of parameters and operations are significantly reduced compared to the FCL.

Parametric optimization is an important product design technique, especially in the context of the modern parametric feature-based CAD paradigm. Realizing its full potential, however, requires a closed loop between CAD and CAE (i.e., CAD/CAE integration) with automatic design modifications and simulation updates. Conventionally the approach of model conversion is often employed to form the loop, but this way of working is hard to automate and requires manual inputs. As a result, the overall optimization process is too laborious to be acceptable. To address this issue, a new method for parametric optimization is introduced in this paper, based on a unified model representation scheme called eXtended Voxels (XVoxels). This scheme hybridizes feature models and voxel models into a new concept of semantic voxels, where the voxel part is responsible for FEM solving, and the semantic part is responsible for high-level information to capture both design and simulation intents. As such, it can establish a direct mapping between design models and analysis models, which in turn enables automatic updates on simulation results for design modifications, and vice versa -- effectively a closed loop between CAD and CAE. In addition, robust and efficient geometric algorithms for manipulating XVoxel models and efficient numerical methods (based on the recent finite cell method) for simulating XVoxel models are provided. The presented method has been validated by a series of case studies of increasing complexity to demonstrate its effectiveness. In particular, a computational efficiency improvement of up to 55.8 times the existing FCM method has been seen.