Good sparse approximations are essential for practical inference in Gaussian Processes as the computational cost of exact methods is prohibitive for large datasets. The Fully Independent Training Conditional (FITC) and the Variational Free Energy (VFE) approximations are two recent popular methods. Despite superficial similarities, these approximations have surprisingly different theoretical properties and behave differently in practice. We thoroughly investigate the two methods for regression both analytically and through illustrative examples, and draw conclusions to guide practical application.

First provide a summary of the paper, and then address the following criteria: Quality, clarity, originality and significance. The paper proposes a variational bound on the length scale parameters of square-exponential-kernel Gaussian process regression models. The main idea is to separate the function to be inferred into a standardised sample from a unit-length-scale square-exponential kernel, and a linear scaling map of that latent function, then to impose factorisation between these two objects via a variational bound. The paper is well written. It uses clear language and provides a compact introduction to previous work.

Good sparse approximations are essential for practical inference in Gaussian Processes as the computational cost of exact methods is prohibitive for large datasets. The Fully Independent Training Conditional (FITC) and the Variational Free Energy (VFE) approximations are two recent popular methods. Despite superficial similarities, these approximations have surprisingly different theoretical properties and behave differently in practice. We thoroughly investigate the two methods for regression both analytically and through illustrative examples, and draw conclusions to guide practical application.

This paper presents a physics-inspired graph-structured kernel designed for power flow learning using Gaussian Process (GP). The kernel, named the vertex-degree kernel (VDK), relies on latent decomposition of voltage-injection relationship based on the network graph or topology. Notably, VDK design avoids the need to solve optimization problems for kernel search. To enhance efficiency, we also explore a graph-reduction approach to obtain a VDK representation with lesser terms. Additionally, we propose a novel network-swipe active learning scheme, which intelligently selects sequential training inputs to accelerate the learning of VDK. Leveraging the additive structure of VDK, the active learning algorithm performs a block-descent type procedure on GP's predictive variance, serving as a proxy for information gain. Simulations demonstrate that the proposed VDK-GP achieves more than two fold sample complexity reduction, compared to full GP on medium scale 500-Bus and large scale 1354-Bus power systems. The network-swipe algorithm outperforms mean performance of 500 random trials on test predictions by two fold for medium-sized 500-Bus systems and best performance of 25 random trials for large-scale 1354-Bus systems by 10%. Moreover, we demonstrate that the proposed method's performance for uncertainty quantification applications with distributionally shifted testing data sets.

Gaussian processes (GPs) are an important tool in machine learning and statistics with applications ranging from social and natural science through engineering. They constitute a powerful kernelized non-parametric method with well-calibrated uncertainty estimates, however, off-the-shelf GP inference procedures are limited to datasets with several thousand data points because of their cubic computational complexity. For this reason, many sparse GPs techniques have been developed over the past years. In this paper, we focus on GP regression tasks and propose a new approach based on aggregating predictions from several local and correlated experts. Thereby, the degree of correlation between the experts can vary between independent up to fully correlated experts. The individual predictions of the experts are aggregated taking into account their correlation resulting in consistent uncertainty estimates. Our method recovers independent Product of Experts, sparse GP and full GP in the limiting cases. The presented framework can deal with a general kernel function and multiple variables, and has a time and space complexity which is linear in the number of experts and data samples, which makes our approach highly scalable. We demonstrate superior performance, in a time vs. accuracy sense, of our proposed method against state-of-the-art GP approximation methods for synthetic as well as several real-world datasets with deterministic and stochastic optimization.

Bayesian optimization forms a set of powerful tools that allows efficient black-box optimization and has been applied in a large variety of fields. In this thesis we first seek to advance Bayesian optimization by using estimated derivative observations. Later, we seek to tackle down the issues in Bayesian optimization when a large number of derivative observations and/or function observations are present. We start to describe our motivations in Chapter 1. We then give a broad review of Bayesian optimization in Chapter 2, where we start by covering the history of Bayesian optimization and its components.

Sparse, knot-based Gaussian processes have enjoyed considerable success as scalable approximations to full Gaussian processes. Certain sparse models can be derived through specific variational approximations to the true posterior, and knots can be selected to minimize the Kullback-Leibler divergence between the approximate and true posterior. While this has been a successful approach, simultaneous optimization of knots can be slow due to the number of parameters being optimized. Furthermore, there have been few proposed methods for selecting the number of knots, and no experimental results exist in the literature. We propose using a one-at-a-time knot selection algorithm based on Bayesian optimization to select the number and locations of knots. We showcase the competitive performance of this method relative to simultaneous optimization of knots on three benchmark data sets, but at a fraction of the computational cost.

Knot-based, sparse Gaussian processes have enjoyed considerable success as scalable approximations to full Gaussian processes. Problems can occur, however, when knot selection is done by optimizing the marginal likelihood. For example, the marginal likelihood surface is highly multimodal, which can cause suboptimal knot placement where some knots serve practically no function. This is especially a problem when many more knots are used than are necessary, resulting in extra computational cost for little to no gains in accuracy. We propose a one-at-a-time knot selection algorithm to select both the number and placement of knots. Our algorithm uses Bayesian optimization to efficiently propose knots that are likely to be good and largely avoids the pathologies encountered when using the marginal likelihood as the objective function. We provide empirical results showing improved accuracy and speed over the current standard approaches.