Authors: Tim Weiland, Toni Karvonen, Philipp Hennig
Organizations: Tübingen AI Center, University of Tübingen, Tübingen, Germany · School of Engineering Sciences, Lappeenranta–Lahti University of Technology LUT, Lappeenranta, Finland
Abstract
Numerical integration is a cornerstone of various scientific computing applications, such as engineering simulations and model evidence computations in probabilistic machine learning. Bayesian Quadrature uses Gaussian process surrogates that explicitly encode structural assumptions about the integrand to obtain integral estimates with quantified uncertainty. These surrogates are predominantly based on stationary covariance functions, which results in model misspecification for integrands exhibiting nonstationary behavior. We tackle this issue through an adaptively growing, tree-based partition of the integration domain into local stationary models. Our method recombines the local integral estimates through a hierarchy of GP conditioning that reintroduces cross-subdomain correlations, while model selection criteria control the tree growth to avoid unnecessary partitioning. The resulting algorithm is simple, requires no MCMC, and adapts its evaluation budget to local integrand complexity. On benchmark integration problems and a model evidence computation for an epidemiological model, Hierarchical Bayesian Quadrature achieves substantial gains over standard Bayesian Quadrature on nonstationary integrands while matching its performance on stationary ones.
Bayesian quadrature is a probabilistic, model-based approach to numerical integration, the estimation of intractable integrals, or expectations. Although Bayesian quadrature was popularised already in the 1980s, no systematic and comprehensive treatment has been published. The purpose of this survey is to fill this gap. We review the mathematical foundations of Bayesian quadrature from different points of view; present a systematic taxonomy for classifying different Bayesian quadrature methods along the three axes of modelling, inference, and sampling; collect general theoretical guarantees; and provide a controlled numerical study that explores and illustrates the effect of different choices along the axes of the taxonomy. We also provide a realistic assessment of practical challenges and limitations to application of Bayesian quadrature methods and include an up-to-date and nearly exhaustive bibliography that covers not only machine learning and statistics literature but all areas of mathematics and engineering in which Bayesian quadrature or equivalent methods have seen use.
Quantile regression aims to estimate the conditional quantiles of a response variable from observed data. In a Bayesian setting, Gaussian process quantile regression provides uncertainty quantification but faces significant computational challenges due to the nonconjugacy of the asymmetric Laplace likelihood and the cost of posterior inference. We develop a sparse Gaussian process framework in which the quantile function is represented through a reduced set of inducing variables and posterior inference is performed using a Laplace approximation. A decomposition of the predictive uncertainty into conditional-prior and posterior-induced variance components is then exploited to drive two complementary adaptive mechanisms: inducing-input infilling and data acquisition. These mechanisms are combined within a sequential algorithm that allocates computational effort toward the dominant source of predictive uncertainty and adaptively controls model complexity. Numerical experiments on benchmark problems demonstrate the accuracy of the Laplace approximation, the benefits of variance-based inducing-input placement, and the effectiveness of the proposed sequential enrichment strategy compared with predefined data-acquisition strategies.
Real-world spatio-temporal forecasting must handle irregular time points, spatially sparse observations, and the need for uncertainty quantification. This setting is often further compounded by nonlocal interactions (long-range spatial coupling). Modeling continuous-space, continuous-time nonlocal dynamics naturally leads to infinite-dimensional integro-differential equations (IDEs), making principled Bayesian inference intractable. We propose the NonLocal Bayesian Spatio-Temporal model (NLBST), a hierarchical Bayesian framework for continuous spatio-temporal fields that learns explicit nonlocal coupling while retaining tractable inference. NLBST represents the latent field via a coordinate-based spatial basis expansion and models the coefficient process with a continuous-time ODE whose learnable linear operator corresponds to a Galerkin reduction of a nonlocal IDE; a Neural ODE residual captures additional nonlinear dynamics. A linear-Gaussian observation model enables Kalman-style sequential updates under missing and irregular observations, while the spatial basis representation enables inductive prediction at unmeasured locations without retraining. Global parameters are learned via variational inference, and uncertainty is handled through a Bayesian hierarchy. Experiments on synthetic and real-world datasets demonstrate strong forecasting and spatial generalization with well-calibrated uncertainty, yielding substantial gains over baselines in strongly nonlocal and partially observed regimes.