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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.

We consider the problem of blob detection for uncertain images, such as images that have to be inferred from noisy measurements. Extending recent work motivated by astronomical applications, we propose an approach that represents the uncertainty in the position and size of a blob by a region in a three-dimensional scale space. Motivated by classic tube methods such as the taut-string algorithm, these regions are obtained from level sets of the minimizer of a total variation functional within a high-dimensional tube. The resulting non-smooth optimization problem is challenging to solve, and we compare various numerical approaches for its solution and relate them to the literature on constrained total variation denoising. Finally, the proposed methodology is illustrated on numerical experiments for deconvolution and models related to astrophysics, where it is demonstrated that it allows to represent the uncertainty in the detected blobs in a precise and physically interpretable way.

Periodically occurring accumulations of events or measured values are present in many time-dependent datasets and can be of interest for analyses. The frequency of such periodic behavior is often not known in advance, making it difficult to detect and tedious to explore. Automated analysis methods exist, but can be too costly for smooth, interactive analysis. We propose a compact visual representation that reveals periodicity by showing a phase histogram for a given period length that can be used standalone or in combination with other linked visualizations. Our approach supports guided, interactive analyses by suggesting other period lengths to explore, which are ranked based on two quality measures. We further describe how the phase can be mapped to visual representations in other views to reveal periodicity there.

Confounding is a significant obstacle to unbiased estimation of causal effects from observational data. For settings with high-dimensional covariates -- such as text data, genomics, or the behavioral social sciences -- researchers have proposed methods to adjust for confounding by adapting machine learning methods to the goal of causal estimation. However, empirical evaluation of these adjustment methods has been challenging and limited. In this work, we build on a promising empirical evaluation strategy that simplifies evaluation design and uses real data: subsampling randomized controlled trials (RCTs) to create confounded observational datasets while using the average causal effects from the RCTs as ground-truth. We contribute a new sampling algorithm, which we call RCT rejection sampling, and provide theoretical guarantees that causal identification holds in the observational data to allow for valid comparisons to the ground-truth RCT. Using synthetic data, we show our algorithm indeed results in low bias when oracle estimators are evaluated on the confounded samples, which is not always the case for a previously proposed algorithm. In addition to this identification result, we highlight several finite data considerations for evaluation designers who plan to use RCT rejection sampling on their own datasets. As a proof of concept, we implement an example evaluation pipeline and walk through these finite data considerations with a novel, real-world RCT -- which we release publicly -- consisting of approximately 70k observations and text data as high-dimensional covariates. Together, these contributions build towards a broader agenda of improved empirical evaluation for causal estimation.

Recent works show that the data distribution in a network's latent space is useful for estimating classification uncertainty and detecting Out-of-distribution (OOD) samples. To obtain a well-regularized latent space that is conducive for uncertainty estimation, existing methods bring in significant changes to model architectures and training procedures. In this paper, we present a lightweight, fast, and high-performance regularization method for Mahalanobis distance-based uncertainty prediction, and that requires minimal changes to the network's architecture. To derive Gaussian latent representation favourable for Mahalanobis Distance calculation, we introduce a self-supervised representation learning method that separates in-class representations into multiple Gaussians. Classes with non-Gaussian representations are automatically identified and dynamically clustered into multiple new classes that are approximately Gaussian. Evaluation on standard OOD benchmarks shows that our method achieves state-of-the-art results on OOD detection with minimal inference time, and is very competitive on predictive probability calibration. Finally, we show the applicability of our method to a real-life computer vision use case on microorganism classification.

We use a combination of unsupervised clustering and sparsity-promoting inference algorithms to learn locally dominant force balances that explain macroscopic pattern formation in self-organized active particle systems. The self-organized emergence of macroscopic patterns from microscopic interactions between self-propelled particles can be widely observed nature. Although hydrodynamic theories help us better understand the physical basis of this phenomenon, identifying a sufficient set of local interactions that shape, regulate, and sustain self-organized structures in active particle systems remains challenging. We investigate a classic hydrodynamic model of self-propelled particles that produces a wide variety of patterns, like asters and moving density bands. Our data-driven analysis shows that propagating bands are formed by local alignment interactions driven by density gradients, while steady-state asters are shaped by a mechanism of splay-induced negative compressibility arising from strong particle interactions. Our method also reveals analogous physical principles of pattern formation in a system where the speed of the particle is influenced by local density. This demonstrates the ability of our method to reveal physical commonalities across models. The physical mechanisms inferred from the data are in excellent agreement with analytical scaling arguments and experimental observations.

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.

Despite their importance for assessing reliability of predictions, uncertainty quantification (UQ) measures for machine learning models have only recently begun to be rigorously characterized. One prominent issue is the curse of dimensionality: it is commonly believed that the marginal likelihood should be reminiscent of cross-validation metrics and that both should deteriorate with larger input dimensions. We prove that by tuning hyperparameters to maximize marginal likelihood (the empirical Bayes procedure), the performance, as measured by the marginal likelihood, improves monotonically} with the input dimension. On the other hand, we prove that cross-validation metrics exhibit qualitatively different behavior that is characteristic of double descent. Cold posteriors, which have recently attracted interest due to their improved performance in certain settings, appear to exacerbate these phenomena. We verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

The dominating NLP paradigm of training a strong neural predictor to perform one task on a specific dataset has led to state-of-the-art performance in a variety of applications (eg. sentiment classification, span-prediction based question answering or machine translation). However, it builds upon the assumption that the data distribution is stationary, ie. that the data is sampled from a fixed distribution both at training and test time. This way of training is inconsistent with how we as humans are able to learn from and operate within a constantly changing stream of information. Moreover, it is ill-adapted to real-world use cases where the data distribution is expected to shift over the course of a model's lifetime. The first goal of this thesis is to characterize the different forms this shift can take in the context of natural language processing, and propose benchmarks and evaluation metrics to measure its effect on current deep learning architectures. We then proceed to take steps to mitigate the effect of distributional shift on NLP models. To this end, we develop methods based on parametric reformulations of the distributionally robust optimization framework. Empirically, we demonstrate that these approaches yield more robust models as demonstrated on a selection of realistic problems. In the third and final part of this thesis, we explore ways of efficiently adapting existing models to new domains or tasks. Our contribution to this topic takes inspiration from information geometry to derive a new gradient update rule which alleviate catastrophic forgetting issues during adaptation.