No Arabic abstract
Ordinary differential equations (ODEs), commonly used to characterize the dynamic systems, are difficult to propose in closed-form for many complicated scientific applications, even with the help of domain expert. We propose a fast and accurate data-driven method, MAGI-X, to learn the unknown dynamic from the observation data in a non-parametric fashion, without the need of any domain knowledge. Unlike the existing methods that mainly rely on the costly numerical integration, MAGI-X utilizes the powerful functional approximator of neural network to learn the unknown nonlinear dynamic within the MAnifold-constrained Gaussian process Inference (MAGI) framework that completely circumvents the numerical integration. Comparing against the state-of-the-art methods on three realistic examples, MAGI-X achieves competitive accuracy in both fitting and forecasting while only taking a fraction of computational time. Moreover, MAGI-X provides practical solution for the inference of partial observed systems, which no previous method is able to handle.
Learning in Gaussian Process models occurs through the adaptation of hyperparameters of the mean and the covariance function. The classical approach entails maximizing the marginal likelihood yielding fixed point estimates (an approach called textit{Type II maximum likelihood} or ML-II). An alternative learning procedure is to infer the posterior over hyperparameters in a hierarchical specification of GPs we call textit{Fully Bayesian Gaussian Process Regression} (GPR). This work considers two approximation schemes for the intractable hyperparameter posterior: 1) Hamiltonian Monte Carlo (HMC) yielding a sampling-based approximation and 2) Variational Inference (VI) where the posterior over hyperparameters is approximated by a factorized Gaussian (mean-field) or a full-rank Gaussian accounting for correlations between hyperparameters. We analyze the predictive performance for fully Bayesian GPR on a range of benchmark data sets.
Gaussian process (GP) predictors are an important component of many Bayesian approaches to machine learning. However, even a straightforward implementation of Gaussian process regression (GPR) requires O(n^2) space and O(n^3) time for a dataset of n examples. Several approximation methods have been proposed, but there is a lack of understanding of the relative merits of the different approximations, and in what situations they are most useful. We recommend assessing the quality of the predictions obtained as a function of the compute time taken, and comparing to standard baselines (e.g., Subset of Data and FITC). We empirically investigate four different approximation algorithms on four different prediction problems, and make our code available to encourage future comparisons.
Gaussian processes are the gold standard for many real-world modeling problems, especially in cases where a models success hinges upon its ability to faithfully represent predictive uncertainty. These problems typically exist as parts of larger frameworks, wherein quantities of interest are ultimately defined by integrating over posterior distributions. These quantities are frequently intractable, motivating the use of Monte Carlo methods. Despite substantial progress in scaling up Gaussian processes to large training sets, methods for accurately generating draws from their posterior distributions still scale cubically in the number of test locations. We identify a decomposition of Gaussian processes that naturally lends itself to scalable sampling by separating out the prior from the data. Building off of this factorization, we propose an easy-to-use and general-purpose approach for fast posterior sampling, which seamlessly pairs with sparse approximations to afford scalability both during training and at test time. In a series of experiments designed to test competing sampling schemes statistical properties and practical ramifications, we demonstrate how decoupled sample paths accurately represent Gaussian process posteriors at a fraction of the usual cost.
This article investigates the origin of numerical issues in maximum likelihood parameter estimation for Gaussian process (GP) interpolation and investigates simple but effective strategies for improving commonly used open-source software implementations. This work targets a basic problem but a host of studies, particularly in the literature of Bayesian optimization, rely on off-the-shelf GP implementations. For the conclusions of these studies to be reliable and reproducible, robust GP implementations are critical.
Gaussian processes (GPs) are a well-known nonparametric Bayesian inference technique, but they suffer from scalability problems for large sample sizes, and their performance can degrade for non-stationary or spatially heterogeneous data. In this work, we seek to overcome these issues through (i) employing variational free energy approximations of GPs operating in tandem with online expectation propagation steps; and (ii) introducing a local splitting step which instantiates a new GP whenever the posterior distribution changes significantly as quantified by the Wasserstein metric over posterior distributions. Over time, then, this yields an ensemble of sparse GPs which may be updated incrementally, and adapts to locality, heterogeneity, and non-stationarity in training data.