This PhD thesis presents a distributional view of optimization in place of a worst-case perspective. We motivate this view with an investigation of the failure point of classical optimization. Subsequently we consider the optimization of a randomly drawn objective function. This is the setting of Bayesian Optimization. After a review of Bayesian optimization we outline how such a distributional view may explain predictable progress of optimization in high dimension. It further turns out that this distributional view provides insights into optimal step size control of gradient descent. To enable these results, we develop mathematical tools to deal with random input to random functions and a characterization of non-stationary isotropic covariance kernels. Finally, we outline how assumptions about the data, specifically exchangability, can lead to random objective functions in machine learning and analyze their landscape.

Conformal prediction (CP) is an Uncertainty Representation technique that delivers finite-sample calibrated prediction regions for any underlying Machine Learning model. Its status as an Uncertainty Quantification (UQ) tool, though, has remained conceptually opaque: While Conformal Prediction Regions (CPRs) give an ordinal representation of uncertainty (larger regions typically indicate higher uncertainty), they lack the capability to cardinally quantify it (twice as large regions do not imply twice the uncertainty). We adopt a category-theoretic approach to CP -- framing it as a morphism, embedded in a commuting diagram, of two newly-defined categories -- that brings us three joys. First, we show that -- under minimal assumptions -- CP is intrinsically a UQ mechanism, that is, its cardinal UQ capabilities are a structural feature of the method. Second, we demonstrate that CP bridges (and perhaps subsumes) the Bayesian, frequentist, and imprecise probabilistic approaches to predictive statistical reasoning. Finally, we show that a CPR is the image of a covariant functor. This observation is relevant to AI privacy: It implies that privacy noise added locally does not break the global coverage guarantee.

A common approach for handling missing values in data analysis pipelines is multiple imputation via software packages such as MICE (Van Buuren and Groothuis-Oudshoorn, 2011) and Amelia (Honaker et al., 2011). These packages typically assume the data are missing at random (MAR), and impose parametric or smoothing assumptions upon the imputing distributions in a way that allows imputation to proceed even if not all missingness patterns have support in the data. Such assumptions are unrealistic in practice, and induce model misspecification bias on any analysis performed after such imputation. In this paper, we provide a principled alternative. Specifically, we develop a new characterization for the full data law in graphical models of missing data. This characterization is constructive, is easily adapted for the calculation of imputation distributions for both MAR and MNAR (missing not at random) mechanisms, and is able to handle lack of support for certain patterns of missingness. We use this characterization to develop a new imputation algorithm -- Multivariate Imputation via Supported Pattern Recursion (MISPR) -- which uses Gibbs sampling, by analogy with the Multivariate Imputation with Chained Equations (MICE) algorithm, but which is consistent under both MAR and MNAR settings, and is able to handle missing data patterns with no support without imposing additional assumptions beyond those already imposed by the missing data model itself. In simulations, we show MISPR obtains comparable results to MICE when data are MAR, and superior, less biased results when data are MNAR. Our characterization and imputation algorithm based on it are a step towards making principled missing data methods more practical in applied settings, where the data are likely both MNAR and sufficiently high dimensional to yield missing data patterns with no support at available sample sizes.

Quantum sensing harnesses the unique properties of quantum systems to enable precision measurements of physical quantities such as time, magnetic and electric fields, acceleration, and gravitational gradients well beyond the limits of classical sensors. However, identifying suitable sensing probes and measurement schemes can be a classically intractable task, as it requires optimizing over Hilbert spaces of high dimension. In variational quantum sensing, a probe quantum system is generated via a parameterized quantum circuit (PQC), exposed to an unknown physical parameter through a quantum channel, and measured to collect classical data. PQCs and measurements are typically optimized using offline strategies based on frequentist learning criteria. This paper introduces an adaptive protocol that uses Bayesian inference to optimize the sensing policy via the maximization of the active information gain. The proposed variational methodology is tailored for non-asymptotic regimes where a single probe can be deployed in each time step, and is extended to support the fusion of estimates from multiple quantum sensing agents.

Human intelligence exhibits a remarkable capacity for rapid adaptation and effective problem-solving in novel and unfamiliar contexts. We argue that this profound adaptability is fundamentally linked to the efficient construction and refinement of internal representations of the environment, commonly referred to as world models, and we refer to this adaptation mechanism as world model induction . However, current understanding and evaluation of world models in artificial intelligence (AI) remains narrow, often focusing on static representations learned from training on massive corpora of data, instead of the efficiency and efficacy in learning these representations through interaction and exploration within a novel environment. In this Perspective, we provide a view of world model induction drawing on decades of research in cognitive science on how humans learn and adapt so efficiently; we then call for a new evaluation framework for assessing adaptive world models in AI. Concretely, we propose a new benchmarking paradigm based on suites of carefully designed games with genuine, deep and continually refreshing novelty in the underlying game structures -- we refer to this class of games as novel games . We detail key desiderata for constructing these games and propose appropriate metrics to explicitly challenge and evaluate the agent's ability for rapid world model induction. We hope that this new evaluation framework will inspire future evaluation efforts on world models in AI and provide a crucial step towards developing AI systems capable of human-like rapid adaptation and robust generalization -- a critical component of artificial general intelligence.

High-fidelity simulations and physical experiments are essential for engineering analysis and design. However, their high cost often limits their applications in two critical tasks: global sensitivity analysis (GSA) and optimization. This limitation motivates the common use of Gaussian processes (GPs) as proxy regression models to provide uncertainty-aware predictions based on a limited number of high-quality observations. GPs naturally enable efficient sampling strategies that support informed decision-making under uncertainty by extracting information from a subset of possible functions for the model of interest. Despite their popularity in machine learning and statistics communities, sampling from GPs has received little attention in the community of engineering optimization. In this paper, we present the formulation and detailed implementation of two notable sampling methods -- random Fourier features and pathwise conditioning -- for generating posterior samples from GPs. Alternative approaches are briefly described. Importantly, we detail how the generated samples can be applied in GSA, single-objective optimization, and multi-objective optimization. We show successful applications of these sampling methods through a series of numerical examples.

The Design of Experiments (DOEs) is a fundamental scientific methodology that provides researchers with systematic principles and techniques to enhance the validity, reliability, and efficiency of experimental outcomes. In this study, we explore optimal experimental design within a Bayesian framework, utilizing Bayes' theorem to reformulate the utility expectation--originally expressed as a nested double integral--into an independent double integral form, significantly improving numerical efficiency. To further accelerate the computation of the proposed utility expectation, conditional density estimation is employed to approximate the ratio of two Gaussian random fields, while covariance serves as a selection criterion to identify informative data-set during model fitting and integral evaluation. In scenarios characterized by low simulation efficiency and high costs of raw data acquisition, key challenges such as surrogate modeling, failure probability estimation, and parameter inference are systematically restructured within the Bayesian experimental design framework. The effectiveness of the proposed methodology is validated through both theoretical analysis and practical applications, demonstrating its potential for enhancing experimental efficiency and decision-making under uncertainty.

The detection of gravitational waves by the LIGO-Virgo-KAGRA collaboration has ushered in a new era of observational astronomy, emphasizing the need for rapid and detailed parameter estimation and population-level analyses. Traditional Bayesian inference methods, particularly Markov chain Monte Carlo, face significant computational challenges when dealing with the high-dimensional parameter spaces and complex noise characteristics inherent in gravitational wave data. This review examines the emerging role of simulation-based inference methods in gravitational wave astronomy, with a focus on approaches that leverage machine-learning techniques such as normalizing flows and neural posterior estimation. We provide a comprehensive overview of the theoretical foundations underlying various simulation-based inference methods, including neural posterior estimation, neural ratio estimation, neural likelihood estimation, flow matching, and consistency models. We explore the applications of these methods across diverse gravitational wave data processing scenarios, from single-source parameter estimation and overlapping signal analysis to testing general relativity and conducting population studies. Although these techniques demonstrate speed improvements over traditional methods in controlled studies, their model-dependent nature and sensitivity to prior assumptions are barriers to their widespread adoption. Their accuracy, which is similar to that of conventional methods, requires further validation across broader parameter spaces and noise conditions.

Multidimensional item response theory is a statistical test theory used to estimate the latent skills of learners and the difficulty levels of problems based on test results. Both compensatory and non-compensatory models have been proposed in the literature. Previous studies have revealed the substantial underestimation of higher skills when the non-compensatory model is misspecified as the compensatory model. However, the underlying mechanism behind this phenomenon has not been fully elucidated. It remains unclear whether overestimation also occurs and whether issues arise regarding the variance of the estimated parameters. In this paper, we aim to provide a comprehensive understanding of both underestimation and overestimation through a theoretical approach. In addition to the previously identified underestimation of the skills, we newly discover that the overestimation of skills occurs around the origin. Furthermore, we investigate the extent to which the asymptotic variance of the estimated parameters differs when considering model misspecification compared to when it is not taken into account.

Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high dimensionality of the network's parameter space and the non-convexity of their posterior distributions. Therefore, various approximation techniques, such as variational inference (VI) or stochastic gradient MCMC, are often employed to infer the posterior distribution of the network parameters. Such approximations introduce inaccuracies in the inferred distributions, resulting in unreliable uncertainty estimates. In this work, we propose a hybrid approach that combines inexpensive VI and accurate HMC methods to efficiently and accurately quantify uncertainties in neural networks and neural operators. The proposed approach leverages an initial VI training on the full network. We examine the influence of individual parameters on the prediction uncertainty, which shows that a large proportion of the parameters do not contribute substantially to uncertainty in the network predictions. This information is then used to significantly reduce the dimension of the parameter space, and HMC is performed only for the subset of network parameters that strongly influence prediction uncertainties. This yields a framework for accelerating the full batch HMC for posterior inference in neural networks. We demonstrate the efficiency and accuracy of the proposed framework on deep neural networks and operator networks, showing that inference can be performed for large networks with tens to hundreds of thousands of parameters. We show that this method can effectively learn surrogates for complex physical systems by modeling the operator that maps from upstream conditions to wall-pressure data on a cone in hypersonic flow.