Probabilistic Numerics and Uncertainty in Computations

We deliver a call to arms for probabilistic numerical methods: algorithms for numerical tasks, including linear algebra, integration, optimization and solving differential equations, that return uncertainties in their calculations. Such uncertainties, arising from the loss of precision induced by numerical calculation with limited time or hardware, are important for much contemporary science and industry. Within applications such as climate science and astrophysics, the need to make decisions on the basis of computations with large and complex data has led to a renewed focus on the management of numerical uncertainty. We describe how several seminal classic numerical methods can be interpreted naturally as probabilistic inference. We then show that the probabilistic view suggests new algorithms that can flexibly be adapted to suit application specifics, while delivering improved empirical performance. We provide concrete illustrations of the benefits of probabilistic numeric algorithms on real scientific problems from astrometry and astronomical imaging, while highlighting open problems with these new algorithms. Finally, we describe how probabilistic numerical methods provide a coherent framework for identifying the uncertainty in calculations performed with a combination of numerical algorithms (e.g. both numerical optimisers and differential equation solvers), potentially allowing the diagnosis (and control) of error sources in computations.Comment: Author Generated Postprint. 17 pages, 4 Figures, 1 Tabl

Probabilistic Interpretation of Linear Solvers

This manuscript proposes a probabilistic framework for algorithms that iteratively solve unconstrained linear problems $Bx = b$ with positive definite $B$ for $x$. The goal is to replace the point estimates returned by existing methods with a Gaussian posterior belief over the elements of the inverse of $B$, which can be used to estimate errors. Recent probabilistic interpretations of the secant family of quasi-Newton optimization algorithms are extended. Combined with properties of the conjugate gradient algorithm, this leads to uncertainty-calibrated methods with very limited cost overhead over conjugate gradients, a self-contained novel interpretation of the quasi-Newton and conjugate gradient algorithms, and a foundation for new nonlinear optimization methods.Comment: final version, in press at SIAM J Optimizatio

A unified framework for solving a general class of conditional and robust set-membership estimation problems

In this paper we present a unified framework for solving a general class of problems arising in the context of set-membership estimation/identification theory. More precisely, the paper aims at providing an original approach for the computation of optimal conditional and robust projection estimates in a nonlinear estimation setting where the operator relating the data and the parameter to be estimated is assumed to be a generic multivariate polynomial function and the uncertainties affecting the data are assumed to belong to semialgebraic sets. By noticing that the computation of both the conditional and the robust projection optimal estimators requires the solution to min-max optimization problems that share the same structure, we propose a unified two-stage approach based on semidefinite-relaxation techniques for solving such estimation problems. The key idea of the proposed procedure is to recognize that the optimal functional of the inner optimization problems can be approximated to any desired precision by a multivariate polynomial function by suitably exploiting recently proposed results in the field of parametric optimization. Two simulation examples are reported to show the effectiveness of the proposed approach.Comment: Accpeted for publication in the IEEE Transactions on Automatic Control (2014

Control Variates for Reversible MCMC Samplers

A general methodology is introduced for the construction and effective application of control variates to estimation problems involving data from reversible MCMC samplers. We propose the use of a specific class of functions as control variates, and we introduce a new, consistent estimator for the values of the coefficients of the optimal linear combination of these functions. The form and proposed construction of the control variates is derived from our solution of the Poisson equation associated with a specific MCMC scenario. The new estimator, which can be applied to the same MCMC sample, is derived from a novel, finite-dimensional, explicit representation for the optimal coefficients. The resulting variance-reduction methodology is primarily applicable when the simulated data are generated by a conjugate random-scan Gibbs sampler. MCMC examples of Bayesian inference problems demonstrate that the corresponding reduction in the estimation variance is significant, and that in some cases it can be quite dramatic. Extensions of this methodology in several directions are given, including certain families of Metropolis-Hastings samplers and hybrid Metropolis-within-Gibbs algorithms. Corresponding simulation examples are presented illustrating the utility of the proposed methods. All methodological and asymptotic arguments are rigorously justified under easily verifiable and essentially minimal conditions.Comment: 44 pages; 6 figures; 5 table

Bootstrapping spectral statistics in high dimensions

Statistics derived from the eigenvalues of sample covariance matrices are called spectral statistics, and they play a central role in multivariate testing. Although bootstrap methods are an established approach to approximating the laws of spectral statistics in low-dimensional problems, these methods are relatively unexplored in the high-dimensional setting. The aim of this paper is to focus on linear spectral statistics as a class of prototypes for developing a new bootstrap in high-dimensions --- and we refer to this method as the Spectral Bootstrap. In essence, the method originates from the parametric bootstrap, and is motivated by the notion that, in high dimensions, it is difficult to obtain a non-parametric approximation to the full data-generating distribution. From a practical standpoint, the method is easy to use, and allows the user to circumvent the difficulties of complex asymptotic formulas for linear spectral statistics. In addition to proving the consistency of the proposed method, we provide encouraging empirical results in a variety of settings. Lastly, and perhaps most interestingly, we show through simulations that the method can be applied successfully to statistics outside the class of linear spectral statistics, such as the largest sample eigenvalue and others.Comment: 42 page