Quantum algorithms for training Gaussian Processes

Gaussian processes (GPs) are important models in supervised machine learning. Training in Gaussian processes refers to selecting the covariance functions and the associated parameters in order to improve the outcome of predictions, the core of which amounts to evaluating the logarithm of the marginal likelihood (LML) of a given model. LML gives a concrete measure of the quality of prediction that a GP model is expected to achieve. The classical computation of LML typically carries a polynomial time overhead with respect to the input size. We propose a quantum algorithm that computes the logarithm of the determinant of a Hermitian matrix, which runs in logarithmic time for sparse matrices. This is applied in conjunction with a variant of the quantum linear system algorithm that allows for logarithmic time computation of the form $\mathbf{y}^TA^{-1}\mathbf{y}$, where $\mathbf{y}$ is a dense vector and $A$ is the covariance matrix. We hence show that quantum computing can be used to estimate the LML of a GP with exponentially improved efficiency under certain conditions.

Bayesian Optimization for Dynamic Problems

We propose practical extensions to Bayesian optimization for solving dynamic problems. We model dynamic objective functions using spatiotemporal Gaussian process priors which capture all the instances of the functions over time. Our extensions to Bayesian optimization use the information learnt from this model to guide the tracking of a temporally evolving minimum. By exploiting temporal correlations, the proposed method also determines when to make evaluations, how fast to make those evaluations, and it induces an appropriate budget of steps based on the available information. Lastly, we evaluate our technique on synthetic and real-world problems.

Alternating Optimisation and Quadrature for Robust Control

Bayesian optimisation has been successfully applied to a variety of reinforcement learning problems. However, the traditional approach for learning optimal policies in simulators does not utilise the opportunity to improve learning by adjusting certain environment variables: state features that are unobservable and randomly determined by the environment in a physical setting but are controllable in a simulator. This paper considers the problem of finding a robust policy while taking into account the impact of environment variables. We present Alternating Optimisation and Quadrature (ALOQ), which uses Bayesian optimisation and Bayesian quadrature to address such settings. ALOQ is robust to the presence of significant rare events, which may not be observable under random sampling, but play a substantial role in determining the optimal policy. Experimental results across different domains show that ALOQ can learn more efficiently and robustly than existing methods.

Probabilistic Integration: A Role in Statistical Computation?

A research frontier has emerged in scientific computation, wherein numerical error is regarded as a source of epistemic uncertainty that can be modelled. This raises several statistical challenges, including the design of statistical methods that enable the coherent propagation of probabilities through a (possibly deterministic) computational work-flow. This paper examines the case for probabilistic numerical methods in routine statistical computation. Our focus is on numerical integration, where a probabilistic integrator is equipped with a full distribution over its output that reflects the presence of an unknown numerical error. Our main technical contribution is to establish, for the first time, rates of posterior contraction for these methods. These show that probabilistic integrators can in principle enjoy the "best of both worlds", leveraging the sampling efficiency of Monte Carlo methods whilst providing a principled route to assess the impact of numerical error on scientific conclusions. Several substantial applications are provided for illustration and critical evaluation, including examples from statistical modelling, computer graphics and a computer model for an oil reservoir.

Bayesian Optimization for Probabilistic Programs

We present the first general purpose framework for marginal maximum a posteriori estimation of probabilistic program variables. By using a series of code transformations, the evidence of any probabilistic program, and therefore of any graphical model, can be optimized with respect to an arbitrary subset of its sampled variables. To carry out this optimization, we develop the first Bayesian optimization package to directly exploit the source code of its target, leading to innovations in problem-independent hyperpriors, unbounded optimization, and implicit constraint satisfaction; delivering significant performance improvements over prominent existing packages. We present applications of our method to a number of tasks including engineering design and parameter optimization.

Gaussian process regression for forecasting battery state of health

Accurately predicting the future capacity and remaining useful life of batteries is necessary to ensure reliable system operation and to minimise maintenance costs. The complex nature of battery degradation has meant that mechanistic modelling of capacity fade has thus far remained intractable; however, with the advent of cloud-connected devices, data from cells in various applications is becoming increasingly available, and the feasibility of data-driven methods for battery prognostics is increasing. Here we propose Gaussian process (GP) regression for forecasting battery state of health, and highlight various advantages of GPs over other data-driven and mechanistic approaches. GPs are a type of Bayesian non-parametric method, and hence can model complex systems whilst handling uncertainty in a principled manner. Prior information can be exploited by GPs in a variety of ways: explicit mean functions can be used if the functional form of the underlying degradation model is available, and multiple-output GPs can effectively exploit correlations between data from different cells. We demonstrate the predictive capability of GPs for short-term and long-term (remaining useful life) forecasting on a selection of capacity vs. cycle datasets from lithium-ion cells.

A Novel Approach to Forecasting Financial Volatility with Gaussian Process Envelopes

In this paper we use Gaussian Process (GP) regression to propose a novel approach for predicting volatility of financial returns by forecasting the envelopes of the time series. We provide a direct comparison of their performance to traditional approaches such as GARCH. We compare the forecasting power of three approaches: GP regression on the absolute and squared returns; regression on the envelope of the returns and the absolute returns; and regression on the envelope of the negative and positive returns separately. We use a maximum a posteriori estimate with a Gaussian prior to determine our hyperparameters. We also test the effect of hyperparameter updating at each forecasting step. We use our approaches to forecast out-of-sample volatility of four currency pairs over a 2 year period, at half-hourly intervals. From three kernels, we select the kernel giving the best performance for our data. We use two published accuracy measures and four statistical loss functions to evaluate the forecasting ability of GARCH vs GPs. In mean squared error the GP's perform 20% better than a random walk model, and 50% better than GARCH for the same data.

Distribution of Gaussian Process Arc Lengths

We present the first treatment of the arc length of the Gaussian Process (GP) with more than a single output dimension. GPs are commonly used for tasks such as trajectory modelling, where path length is a crucial quantity of interest. Previously, only paths in one dimension have been considered, with no theoretical consideration of higher dimensional problems. We fill the gap in the existing literature by deriving the moments of the arc length for a stationary GP with multiple output dimensions. A new method is used to derive the mean of a one-dimensional GP over a finite interval, by considering the distribution of the arc length integrand. This technique is used to derive an approximate distribution over the arc length of a vector valued GP in $\mathbb{R}^n$ by moment matching the distribution. Numerical simulations confirm our theoretical derivations.

Preconditioning Kernel Matrices

The computational and storage complexity of kernel machines presents the primary barrier to their scaling to large, modern, datasets. A common way to tackle the scalability issue is to use the conjugate gradient algorithm, which relieves the constraints on both storage (the kernel matrix need not be stored) and computation (both stochastic gradients and parallelization can be used). Even so, conjugate gradient is not without its own issues: the conditioning of kernel matrices is often such that conjugate gradients will have poor convergence in practice. Preconditioning is a common approach to alleviating this issue. Here we propose preconditioned conjugate gradients for kernel machines, and develop a broad range of preconditioners particularly useful for kernel matrices. We describe a scalable approach to both solving kernel machines and learning their hyperparameters. We show this approach is exact in the limit of iterations and outperforms state-of-the-art approximations for a given computational budget.

Frank-Wolfe Bayesian Quadrature: Probabilistic Integration with Theoretical Guarantees

There is renewed interest in formulating integration as an inference problem, motivated by obtaining a full distribution over numerical error that can be propagated through subsequent computation. Current methods, such as Bayesian Quadrature, demonstrate impressive empirical performance but lack theoretical analysis. An important challenge is to reconcile these probabilistic integrators with rigorous convergence guarantees. In this paper, we present the first probabilistic integrator that admits such theoretical treatment, called Frank-Wolfe Bayesian Quadrature (FWBQ). Under FWBQ, convergence to the true value of the integral is shown to be exponential and posterior contraction rates are proven to be superexponential. In simulations, FWBQ is competitive with state-of-the-art methods and out-performs alternatives based on Frank-Wolfe optimisation. Our approach is applied to successfully quantify numerical error in the solution to a challenging model choice problem in cellular biology.