We develop R2-GP, an R2D2-type prior for Gaussian process (GP) generalised additive models (GAMs) that calibrates explained variance (R2) for Matérn covariance kernels. The function variance for standard Matérn kernels depends jointly on the effect magnitude and length-scale. As such, smooth and rough components with identical amplitudes contribute very different amounts of variation. With independent priors on component amplitudes, this variation results in variance overestimation, especially in higher dimensions. We overcome this by taking direct control over each component's expected contribution to prior explained variance. We do this by rescaling each component based on its length scale and observed inputs, and modelling each rescaled variance as a share of the function variance induced by a global R2 prior. This allows R2-GP to scale well to many components. To also scale to large sample sizes, we extend R2-GP to Hilbert space approximation methods, a framework for kernels exploiting their spectral decompositions for fast and efficient inference. Our simulations and real-world case studies demonstrate superior generalisation and parameter recovery over independent variance priors.
Gaussian process (GP) regression with a single global GP (GP-glo) incurs cubic computational cost, limiting scalability to large datasets. Product-of-experts GP models (GP-pro), which combine local GP models to capture global correlations, alleviate this computational burden. However, training local experts on disjoint data subsets can lead to overestimated posterior variances. We propose GP-pro-c, a product-of-experts GP model that calibrates these variances using an information-based method. The method exploits the monotonicity and submodularity of information gain in GPs to define a calibration ratio that reduces the posterior variance of individual local GP models. We evaluate GP-pro-c using negative log-likelihood (NLL), root mean squared error (RMSE), and expected normalised calibration error (ENCE). Experiments on four synthetic functions and six regression datasets show that GP-pro-c achieves average reductions of 2.3% in NLL and 12.0% in ENCE compared with the uncalibrated GP-pro model. The proposed method mitigates posterior variance overestimation while maintaining predictive accuracy and reducing computational complexity. GP-pro-c provides a promising approach for uncertainty estimation in scalable GP models and may serve as a useful surrogate model for Bayesian optimisation with high-dimensional and large-scale data.
Yean Hoon Ong, Paolo Barucca, Wei Pan +1
University College London, London, UK · The University of Manchester, Manchester, UK
Implicit-process priors specify distributions over functions through sample-forward mechanisms such as Bayesian neural networks and stochastic simulators, but their function-space densities are typically unavailable. We introduce Generalized Matheron Variational Implicit Processes (GMVIP), a pathwise variational family for posterior inference with such priors. For Gaussian-process priors, GMVIP recovers the standard inducing-variable variational GP construction; for general implicit priors, its empirical covariance construction preserves the prior mean and covariance in the population limit. GMVIP constructs posterior samples by drawing a function from the prior and applying a correction anchored at a set of inducing inputs. The effect of this correction away from the inducing inputs is determined directly from prior samples, allowing the posterior to retain the structure and variability of the original implicit process. The (surrogate) prior and variational posterior use the same pathwise construction and differ only in the distribution of whitened inducing coefficients, yielding a tractable coefficient-space Kullback-Leibler divergence. Experiments on regression, classification, and forecasting with simulator-defined and retrieval-conditioned empirical trajectory priors show that GMVIP is broadly competitive with existing methods.
Luis A. Ortega, Andrés R. Masegosa, Thomas D. Nielsen
Gaussian Processes (GPs) are a powerful tool for modelling and quantifying uncertainty in functional relationships. However, they require practitioners to make a number of design decisions, such as the choice of the kernel and the observation model. Suboptimal choices can produce misspecified models that do not capture the underlying data generating process. We introduce Predictively Oriented Gaussian Processes (PrO-GPs), which treat predictive uncertainty as the primary inferential target and provide a robust alternative to standard GPs. Although direct computation of a PrO posterior for nonparametric models is intractable, we derive a reduced formulation and practical sampling scheme for efficient computation. Through synthetic and real data experiments, we show that PrO-GPs produce better calibrated predictive distributions under model misspecification compared to standard GP approaches.