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In this paper, we propose a method for estimating model parameters using Small-Angle Scattering (SAS) data based on the Bayesian inference. Conventional SAS data analyses involve processes of manual parameter adjustment by analysts or optimization using gradient methods. These analysis processes tend to involve heuristic approaches and may lead to local solutions.Furthermore, it is difficult to evaluate the reliability of the results obtained by conventional analysis methods. Our method solves these problems by estimating model parameters as probability distributions from SAS data using the framework of the Bayesian inference. We evaluate the performance of our method through numerical experiments using artificial data of representative measurement target models.From the results of the numerical experiments, we show that our method provides not only high accuracy and reliability of estimation, but also perspectives on the transition point of estimability with respect to the measurement time and the lower bound of the angular domain of the measured data.

We are interested in creating statistical methods to provide informative summaries of random fields through the geometry of their excursion sets. To this end, we introduce an estimator for the length of the perimeter of excursion sets of random fields on $\mathbb{R}^2$ observed over regular square tilings. The proposed estimator acts on the empirically accessible binary digital images of the excursion regions and computes the length of a piecewise linear approximation of the excursion boundary. The estimator is shown to be consistent as the pixel size decreases, without the need of any normalization constant, and with neither assumption of Gaussianity nor isotropy imposed on the underlying random field. In this general framework, even when the domain grows to cover $\mathbb{R}^2$, the estimation error is shown to be of smaller order than the side length of the domain. For affine, strongly mixing random fields, this translates to a multivariate Central Limit Theorem for our estimator when multiple levels are considered simultaneously. Finally, we conduct several numerical studies to investigate statistical properties of the proposed estimator in the finite-sample data setting.

This paper investigates the problem of efficient constrained global optimization of hybrid models that are a composition of a known white-box function and an expensive multi-output black-box function subject to noisy observations, which often arises in real-world science and engineering applications. We propose a novel method, Constrained Upper Quantile Bound (CUQB), to solve such problems that directly exploits the composite structure of the objective and constraint functions that we show leads substantially improved sampling efficiency. CUQB is a conceptually simple, deterministic approach that avoid constraint approximations used by previous methods. Although the CUQB acquisition function is not available in closed form, we propose a novel differentiable sample average approximation that enables it to be efficiently maximized. We further derive bounds on the cumulative regret and constraint violation under a non-parametric Bayesian representation of the black-box function. Since these bounds depend sublinearly on the number of iterations under some regularity assumptions, we establis bounds on the convergence rate to the optimal solution of the original constrained problem. In contrast to most existing methods, CUQB further incorporates a simple infeasibility detection scheme, which we prove triggers in a finite number of iterations when the original problem is infeasible (with high probability given the Bayesian model). Numerical experiments on several test problems, including environmental model calibration and real-time optimization of a reactor system, show that CUQB significantly outperforms traditional Bayesian optimization in both constrained and unconstrained cases. Furthermore, compared to other state-of-the-art methods that exploit composite structure, CUQB achieves competitive empirical performance while also providing substantially improved theoretical guarantees.

Neural point estimators are neural networks that map data to parameter point estimates. They are fast, likelihood free and, due to their amortised nature, amenable to fast bootstrap-based uncertainty quantification. In this paper, we aim to increase the awareness of statisticians to this relatively new inferential tool, and to facilitate its adoption by providing user-friendly open-source software. We also give attention to the ubiquitous problem of making inference from replicated data, which we address in the neural setting using permutation-invariant neural networks. Through extensive simulation studies we show that these neural point estimators can quickly and optimally (in a Bayes sense) estimate parameters in weakly-identified and highly-parameterised models with relative ease. We demonstrate their applicability through an analysis of extreme sea-surface temperature in the Red Sea where, after training, we obtain parameter estimates and bootstrap-based confidence intervals from hundreds of spatial fields in a fraction of a second.

Task-space quadratic programming (QP) is an elegant approach for controlling robots subject to constraints. Yet, in the case of kinematic-controlled (i.e., high-gains position or velocity) robots, closed-loop QP control scheme can be prone to instability depending on how the gains related to the tasks or the constraints are chosen. In this paper, we address such instability shortcomings. First, we highlight the non-robustness of the closed-loop system against non-modeled dynamics, such as those relative to joint-dynamics, flexibilities, external perturbations, etc. Then, we propose a robust QP control formulation based on high-level integral feedback terms in the task-space including the constraints. The proposed method is formally proved to ensure closed-loop robust stability and is intended to be applied to any kinematic-controlled robots under practical assumptions. We assess our approach through experiments on a fixed-base robot performing stable fast motions, and a floating-base humanoid robot robustly reacting to perturbations to keep its balance.

We establish a connection between stochastic optimal control and generative models based on stochastic differential equations (SDEs), such as recently developed diffusion probabilistic models. In particular, we derive a Hamilton-Jacobi-Bellman equation that governs the evolution of the log-densities of the underlying SDE marginals. This perspective allows to transfer methods from optimal control theory to generative modeling. First, we show that the evidence lower bound is a direct consequence of the well-known verification theorem from control theory. Further, we can formulate diffusion-based generative modeling as a minimization of the Kullback-Leibler divergence between suitable measures in path space. Finally, we develop a novel diffusion-based method for sampling from unnormalized densities -- a problem frequently occurring in statistics and computational sciences. We demonstrate that our time-reversed diffusion sampler (DIS) can outperform other diffusion-based sampling approaches on multiple numerical examples.

The proximal Galerkin finite element method is a high-order, nonlinear numerical method that preserves the geometric and algebraic structure of bound constraints in infinite-dimensional function spaces. This paper introduces the proximal Galerkin method and applies it to solve free-boundary problems, enforce discrete maximum principles, and develop scalable, mesh-independent algorithms for optimal design. The paper begins with a derivation of the latent variable proximal point (LVPP) method: an unconditionally stable alternative to the interior point method. LVPP is an infinite-dimensional optimization algorithm that may be viewed as having an adaptive (Bayesian) barrier function that is updated with a new informative prior at each (outer loop) optimization iteration. One of the main benefits of this algorithm is witnessed when analyzing the classical obstacle problem. Therein, we find that the original variational inequality can be replaced by a sequence of semilinear partial differential equations (PDEs) that are readily discretized and solved with, e.g., high-order finite elements. Throughout this work, we arrive at several unexpected contributions that may be of independent interest. These include (1) a semilinear PDE we refer to as the entropic Poisson equation; (2) an algebraic/geometric connection between high-order positivity-preserving discretizations and infinite-dimensional Lie groups; and (3) a gradient-based, bound-preserving algorithm for two-field density-based topology optimization. The complete latent variable proximal Galerkin methodology combines ideas from nonlinear programming, functional analysis, tropical algebra, and differential geometry and can potentially lead to new synergies among these areas as well as within variational and numerical analysis.

Contrastive learning on graphs aims at extracting distinguishable high-level representations of nodes. In this paper, we theoretically illustrate that the entropy of a dataset can be approximated by maximizing the lower bound of the mutual information across different views of a graph, \ie, entropy is estimated by a neural network. Based on this finding, we propose a simple yet effective subset sampling strategy to contrast pairwise representations between views of a dataset. In particular, we randomly sample nodes and edges from a given graph to build the input subset for a view. Two views are fed into a parameter-shared Siamese network to extract the high-dimensional embeddings and estimate the information entropy of the entire graph. For the learning process, we propose to optimize the network using two objectives, simultaneously. Concretely, the input of the contrastive loss function consists of positive and negative pairs. Our selection strategy of pairs is different from previous works and we present a novel strategy to enhance the representation ability of the graph encoder by selecting nodes based on cross-view similarities. We enrich the diversity of the positive and negative pairs by selecting highly similar samples and totally different data with the guidance of cross-view similarity scores, respectively. We also introduce a cross-view consistency constraint on the representations generated from the different views. This objective guarantees the learned representations are consistent across views from the perspective of the entire graph. We conduct extensive experiments on seven graph benchmarks, and the proposed approach achieves competitive performance compared to the current state-of-the-art methods. The source code will be publicly released once this paper is accepted.

Machine learning models often need to be robust to noisy input data. The effect of real-world noise (which is often random) on model predictions is captured by a model's local robustness, i.e., the consistency of model predictions in a local region around an input. However, the na\"ive approach to computing local robustness based on Monte-Carlo sampling is statistically inefficient, leading to prohibitive computational costs for large-scale applications. In this work, we develop the first analytical estimators to efficiently compute local robustness of multi-class discriminative models using local linear function approximation and the multivariate Normal CDF. Through the derivation of these estimators, we show how local robustness is connected to concepts such as randomized smoothing and softmax probability. We also confirm empirically that these estimators accurately and efficiently compute the local robustness of standard deep learning models. In addition, we demonstrate these estimators' usefulness for various tasks involving local robustness, such as measuring robustness bias and identifying examples that are vulnerable to noise perturbation in a dataset. By developing these analytical estimators, this work not only advances conceptual understanding of local robustness, but also makes its computation practical, enabling the use of local robustness in critical downstream applications.

Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.