The increased demand for online prediction and the growing availability of large data sets drives the need for computationally efficient models. While exact Gaussian process regression shows various favorable theoretical properties (uncertainty estimate, unlimited expressive power), the poor scaling with respect to the training set size prohibits its application in big data regimes in real-time. Therefore, this paper proposes dividing local Gaussian processes, which are a novel, computationally efficient modeling approach based on Gaussian process regression. Due to an iterative, data-driven division of the input space, they achieve a sublinear computational complexity in the total number of training points in practice, while providing excellent predictive distributions. A numerical evaluation on real-world data sets shows their advantages over other state-of-the-art methods in terms of accuracy as well as prediction and update speed.
Gaussian Process (GP) regression is a flexible non-parametric approach to approximate complex models. In many cases, these models correspond to processes with bounded physical properties. Standard GP regression typically results in a proxy model which is unbounded for all temporal or spacial points, and thus leaves the possibility of taking on infeasible values. We propose an approach to enforce the physical constraints in a probabilistic way under the GP regression framework. In addition, this new approach reduces the variance in the resulting GP model.
University of Sheffield（谢菲尔德大学）；Department of Computer Science（计算机科学系）；Sheffield, UK（英国谢菲尔德）
This paper introduces a method to approximate Gaussian process regression by representing the problem as a stochastic differential equation and using variational inference to approximate solutions. The approximations are compared with full GP regression and generated paths are demonstrated to be indistinguishable from GP samples. We show that the approach extends easily to non-linear dynamics and discuss extensions to which the approach can be easily applied.
Gaussian Process (GP) regression models typically assume that residuals are Gaussian and have the same variance for all observations. However, applications with input-dependent noise (heteroscedastic residuals) frequently arise in practice, as do applications in which the residuals do not have a Gaussian distribution. In this paper, we propose a GP Regression model with a latent variable that serves as an additional unobserved covariate for the regression. This model (which we call GPLC) allows for heteroscedasticity since it allows the function to have a changing partial derivative with respe…
University of Southern California（南加州大学）；Max-Planck-Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）
Locally weighted regression was created as a nonparametric learning method that is computationally efficient, can learn from very large amounts of data and add data incrementally. An interesting feature of locally weighted regression is that it can work with spatially varying length scales, a beneficial property, for instance, in control problems. However, it does not provide a generative model for function values and requires training and test data to be generated identically, independently. Gaussian (process) regression, on the other hand, provides a fully generative model without significan…
University of Bristol（布里斯托大学）；University of Bath（巴斯大学）
We introduce Latent Gaussian Process Regression which is a latent variable extension allowing modelling of non-stationary multi-modal processes using GPs. The approach is built on extending the input space of a regression problem with a latent variable that is used to modulate the covariance function over the training data. We show how our approach can be used to model multi-modal and non-stationary processes. We exemplify the approach on a set of synthetic data and provide results on real data from motion capture and geostatistics.
Caltech（加州理工学院）；University of Southern California（南加州大学）
Low-rank tensor regression, a new model class that learns high-order correlation from data, has recently received considerable attention. At the same time, Gaussian processes (GP) are well-studied machine learning models for structure learning. In this paper, we demonstrate interesting connections between the two, especially for multi-way data analysis. We show that low-rank tensor regression is essentially learning a multi-linear kernel in Gaussian processes, and the low-rank assumption translates to the constrained Bayesian inference problem. We prove the oracle inequality and derive the ave…
University of Cambridge（剑桥大学）；Imperial College London（帝国理工学院）
Recent work in scalable approximate Gaussian process regression has discussed a bias-variance-computation trade-off when estimating the log marginal likelihood. We suggest a method that adaptively selects the amount of computation to use when estimating the log marginal likelihood so that the bias of the objective function is guaranteed to be small. While simple in principle, our current implementation of the method is not competitive computationally with existing approximations.
When constructing a Bayesian Machine Learning model, we might be faced with multiple different prior distributions and thus are required to properly consider them in a sensible manner in our model. While this situation is reasonably well explored for classical Bayesian Statistics, it appears useful to develop a corresponding method for complex Machine Learning problems. Given their underlying Bayesian framework and their widespread popularity, Gaussian Processes are a good candidate to tackle this task. We therefore extend the idea of Mixture models for Gaussian Process regression in order to …
We develop a novel framework to accelerate Gaussian process regression (GPR). In particular, we consider localization kernels at each data point to down-weigh the contributions from other data points that are far away, and we derive the GPR model stemming from the application of such localization operation. Through a set of experiments, we demonstrate the competitive performance of the proposed approach compared to full GPR, other localized models, and deep Gaussian processes. Crucially, these performances are obtained with considerable speedups compared to standard global GPR due to the spars…
This work introduces the concept of parametric Gaussian processes (PGPs), which is built upon the seemingly self-contradictory idea of making Gaussian processes parametric. Parametric Gaussian processes, by construction, are designed to operate in "big data" regimes where one is interested in quantifying the uncertainty associated with noisy data. The proposed methodology circumvents the well-established need for stochastic variational inference, a scalable algorithm for approximating posterior distributions. The effectiveness of the proposed approach is demonstrated using an illustrative exam…
Intrinsic Gaussian Process Regression Modeling for Manifold-valued Response Variable
International Institute of Finance, School of Management, University of Science and Technology of China（中国科学技术大学管理学院国际金融学院）；Department of Statistics and Data Science, College of Science, Southern University of Science and Technology（南方科技大学理学院统计与数据科学系）
Singapore University of Technology and Design（新加坡科技设计大学）；University of Oxford（牛津大学）；National University of Singapore（新加坡国立大学）
Gaussian processes (GP) are a widely used model for regression problems in supervised machine learning. Implementation of GP regression typically requires $O(n^3)$ logic gates. We show that the quantum linear systems algorithm [Harrow et al., Phys. Rev. Lett. 103, 150502 (2009)] can be applied to Gaussian process regression (GPR), leading to an exponential reduction in computation time in some instances. We show that even in some cases not ideally suited to the quantum linear systems algorithm, a polynomial increase in efficiency still occurs.
Chennai Mathematical Institute（金奈数学研究所）；Indian Statistical Institute（印度统计研究所）
Gaussian Processes are widely used for regression tasks. A known limitation in the application of Gaussian Processes to regression tasks is that the computation of the solution requires performing a matrix inversion. The solution also requires the storage of a large matrix in memory. These factors restrict the application of Gaussian Process regression to small and moderate size data sets. We present an algorithm that combines estimates from models developed using subsets of the data obtained in a manner similar to the bootstrap. The sample size is a critical parameter for this algorithm. Guid…
A primary goal of computer experiments is to reconstruct the function given by the computer code via scattered evaluations. Traditional isotropic Gaussian process models suffer from the curse of dimensionality, when the input dimension is relatively high given limited data points. Gaussian process models with additive correlation functions are scalable to dimensionality, but they are more restrictive as they only work for additive functions. In this work, we consider a projection pursuit model, in which the nonparametric part is driven by an additive Gaussian process regression. We choose the …
Many datasets are in the form of tables of binned data. Performing regression on these data usually involves either reading off bin heights, ignoring data from neighbouring bins or interpolating between bins thus over or underestimating the true bin integrals. In this paper we propose an elegant method for performing Gaussian Process (GP) regression given such binned data, allowing one to make probabilistic predictions of the latent function which produced the binned data. We look at several applications. First, for differentially private regression; second, to make predictions over other inte…
We present a planning framework for minimising the deterministic worst-case error in sparse Gaussian process (GP) regression. We first derive a universal worst-case error bound for sparse GP regression with bounded noise using interpolation theory on reproducing kernel Hilbert spaces (RKHSs). By exploiting the conditional independence (CI) assumption central to sparse GP regression, we show that the worst-case error minimisation can be achieved by solving a posterior entropy minimisation problem. In turn, the posterior entropy minimisation problem is solved using a Gaussian belief space planni…
Indian Institute of Technology Hyderabad（印度理工学院海得拉巴分校）；RIKEN Center for AI Project（理化学研究所人工智能项目中心）
Deep Gaussian Processes (DGPs) are multi-layer, flexible extensions of Gaussian processes but their training remains challenging. Sparse approximations simplify the training but often require optimization over a large number of inducing inputs and their locations across layers. In this paper, we simplify the training by setting the locations to a fixed subset of data and sampling the inducing inputs from a variational distribution. This reduces the trainable parameters and computation cost without significant performance degradations, as demonstrated by our empirical results on regression prob…
Gaussian processes offer a flexible kernel method for regression. While Gaussian processes have many useful theoretical properties and have proven practically useful, they suffer from poor scaling in the number of observations. In particular, the cubic time complexity of updating standard Gaussian process models make them generally unsuitable for application to streaming data. We propose an algorithm for sequentially partitioning the input space and fitting a localized Gaussian process to each disjoint region. The algorithm is shown to have superior time and space complexity to existing method…
Preferred Networks（优选网络公司）；Institute of Statistical Mathematics（统计数学研究所）；National Institute of Informatics（国立信息学研究所）
In this paper, we study random subsampling of Gaussian process regression, one of the simplest approximation baselines, from a theoretical perspective. Although subsampling discards a large part of training data, we show provable guarantees on the accuracy of the predictive mean/variance and its generalization ability. For analysis, we consider embedding kernel matrices into graphons, which encapsulate the difference of the sample size and enables us to evaluate the approximation and generalization errors in a unified manner. The experimental results show that the subsampling approximation ach…
University of Sheffield（谢菲尔德大学）；University of Oxford（牛津大学）
This paper introduces a new sparse spatio-temporal structured Gaussian process regression framework for online and offline Bayesian inference. This is the first framework that gives a time-evolving representation of the interdependencies between the components of the sparse signal of interest. A hierarchical Gaussian process describes such structure and the interdependencies are represented via the covariance matrices of the prior distributions. The inference is based on the expectation propagation method and the theoretical derivation of the posterior distribution is provided in the paper. Th…
University of Cambridge（剑桥大学）；The Alan Turing Institute（艾伦·图灵研究所）
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…
University of Cambridge（剑桥大学）；Universidad Autónoma de Madrid（马德里自治大学）；Harvard University（哈佛大学）
Deep Gaussian processes (DGPs) are multi-layer hierarchical generalisations of Gaussian processes (GPs) and are formally equivalent to neural networks with multiple, infinitely wide hidden layers. DGPs are nonparametric probabilistic models and as such are arguably more flexible, have a greater capacity to generalise, and provide better calibrated uncertainty estimates than alternative deep models. This paper develops a new approximate Bayesian learning scheme that enables DGPs to be applied to a range of medium to large scale regression problems for the first time. The new method uses an appr…
Technische Universität Darmstadt（达姆施塔特工业大学）；Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；University of Cambridge（剑桥大学）；Imperial College London（帝国理工学院）
Off-the-shelf Gaussian Process (GP) covariance functions encode smoothness assumptions on the structure of the function to be modeled. To model complex and non-differentiable functions, these smoothness assumptions are often too restrictive. One way to alleviate this limitation is to find a different representation of the data by introducing a feature space. This feature space is often learned in an unsupervised way, which might lead to data representations that are not useful for the overall regression task. In this paper, we propose Manifold Gaussian Processes, a novel supervised method that…
Gaussian processes (GPs) are a powerful tool for probabilistic inference over functions. They have been applied to both regression and non-linear dimensionality reduction, and offer desirable properties such as uncertainty estimates, robustness to over-fitting, and principled ways for tuning hyper-parameters. However the scalability of these models to big datasets remains an active topic of research. We introduce a novel re-parametrisation of variational inference for sparse GP regression and latent variable models that allows for an efficient distributed algorithm. This is done by exploiting …
University of Oxford（牛津大学）；Imperial College London（帝国理工学院）；University of Twente（特文特大学）
We rigorously prove that deep Gaussian process priors can outperform Gaussian process priors if the target function has a compositional structure. To this end, we study information-theoretic lower bounds for posterior contraction rates for Gaussian process regression in a continuous regression model. We show that if the true function is a generalized additive function, then the posterior based on any mean-zero Gaussian process can only recover the truth at a rate that is strictly slower than the minimax rate by a factor that is polynomially suboptimal in the sample size $n$.
Kernel based methods including Gaussian process regression (GPR) and generally kernel ridge regression (KRR) have been finding increasing use in computational chemistry, including the fitting of potential energy surfaces and density functionals in high-dimensional feature spaces. Kernels of the Matern family such as Gaussian-like kernels (basis functions) are often used, which allows imparting them the meaning of covariance functions and formulating GPR as an estimator of the mean of a Gaussian distribution. The notion of locality of the kernel is critical for this interpretation. It is also c…
We propose a practical and scalable Gaussian process model for large-scale nonlinear probabilistic regression. Our mixture-of-experts model is conceptually simple and hierarchically recombines computations for an overall approximation of a full Gaussian process. Closed-form and distributed computations allow for efficient and massive parallelisation while keeping the memory consumption small. Given sufficient computing resources, our model can handle arbitrarily large data sets, without explicit sparse approximations. We provide strong experimental evidence that our model can be applied to lar…
This paper presents a Gaussian process (GP) model for estimating piecewise continuous regression functions. In scientific and engineering applications of regression analysis, the underlying regression functions are piecewise continuous in that data follow different continuous regression models for different regions of the data with possible discontinuities between the regions. However, many conventional GP regression approaches are not designed for piecewise regression analysis. We propose a new GP modeling approach for estimating an unknown piecewise continuous regression function. The new GP…
We develop a computational procedure to estimate the covariance hyperparameters for semiparametric Gaussian process regression models with additive noise. Namely, the presented method can be used to efficiently estimate the variance of the correlated error, and the variance of the noise based on maximizing a marginal likelihood function. Our method involves suitably reducing the dimensionality of the hyperparameter space to simplify the estimation procedure to a univariate root-finding problem. Moreover, we derive bounds and asymptotes of the marginal likelihood function and its derivatives, w…
University of Edinburgh（爱丁堡大学）；California Institute of Technology（加州理工学院）
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., Subse…
Accurately predicting when and where ambulance call-outs occur can reduce response times and ensure the patient receives urgent care sooner. Here we present a novel method for ambulance demand prediction using Gaussian process regression (GPR) in time and geographic space. The method exhibits superior accuracy to MEDIC, a method which has been used in industry. The use of GPR has additional benefits such as the quantification of uncertainty with each prediction, the choice of kernel functions to encode prior knowledge and the ability to capture spatial correlation. Measures to increase the uti…
Florida State University（佛罗里达州立大学）；University of Dayton Research Institute（代顿大学研究院）；Air Force Research Laboratory（空军研究实验室）；Luna Innovations Incorporated（露娜创新公司）
This paper presents a new approach to a robust Gaussian process (GP) regression. Most existing approaches replace an outlier-prone Gaussian likelihood with a non-Gaussian likelihood induced from a heavy tail distribution, such as the Laplace distribution and Student-t distribution. However, the use of a non-Gaussian likelihood would incur the need for a computationally expensive Bayesian approximate computation in the posterior inferences. The proposed approach models an outlier as a noisy and biased observation of an unknown regression function, and accordingly, the likelihood contains bias t…
ETH Zürich（苏黎世联邦理工学院）；Max Planck ETH Center for Learning Systems（马克斯·普朗克-苏黎世联邦理工学院学习系统中心）；Max Planck Institute for Intelligent Systems, Tübingen（图宾根马克斯·普朗克智能系统研究所）
Gaussian processes are an important regression tool with excellent analytic properties which allow for direct integration of derivative observations. However, vanilla GP methods scale cubically in the amount of observations. In this work, we propose a novel approach for scaling GP regression with derivatives based on quadrature Fourier features. We then prove deterministic, non-asymptotic and exponentially fast decaying error bounds which apply for both the approximated kernel as well as the approximated posterior. To furthermore illustrate the practical applicability of our method, we then ap…
University of Toronto（多伦多大学）；TTI-Chicago（芝加哥丰田技术研究所）；Adobe Research（Adobe研究院）
We propose an efficient optimization algorithm for selecting a subset of training data to induce sparsity for Gaussian process regression. The algorithm estimates an inducing set and the hyperparameters using a single objective, either the marginal likelihood or a variational free energy. The space and time complexity are linear in training set size, and the algorithm can be applied to large regression problems on discrete or continuous domains. Empirical evaluation shows state-of-art performance in discrete cases and competitive results in the continuous case.
Wrocław University of Technology（弗罗茨瓦夫理工大学）；Opole University of Technology（奥波莱理工大学）
In this paper, we present the Gaussian process regression as the predictive model for Quality-of-Service (QoS) attributes in Web service systems. The goal is to predict performance of the execution system expressed as QoS attributes given existing execution system, service repository, and inputs, e.g., streams of requests. In order to evaluate the performance of Gaussian process regression the simulation environment was developed. Two quality indexes were used, namely, Mean Absolute Error and Mean Squared Error. The results obtained within the experiment show that the Gaussian process performe…
Gaussian process regression is a popular Bayesian framework for surrogate modeling of expensive data sources. As part of a broader effort in scientific machine learning, many recent works have incorporated physical constraints or other a priori information within Gaussian process regression to supplement limited data and regularize the behavior of the model. We provide an overview and survey of several classes of Gaussian process constraints, including positivity or bound constraints, monotonicity and convexity constraints, differential equation constraints provided by linear PDEs, and boundar…
We introduce a new regression framework, Gaussian process regression networks (GPRN), which combines the structural properties of Bayesian neural networks with the non-parametric flexibility of Gaussian processes. This model accommodates input dependent signal and noise correlations between multiple response variables, input dependent length-scales and amplitudes, and heavy-tailed predictive distributions. We derive both efficient Markov chain Monte Carlo and variational Bayes inference procedures for this model. We apply GPRN as a multiple output regression and multivariate volatility model, …
In this work, we investigate Gaussian process regression used to recover a function based on noisy observations. We derive upper and lower error bounds for Gaussian process regression with possibly misspecified correlation functions. The optimal convergence rate can be attained even if the smoothness of the imposed correlation function exceeds that of the true correlation function and the sampling scheme is quasi-uniform. As byproducts, we also obtain convergence rates of kernel ridge regression with misspecified kernel function, where the underlying truth is a deterministic function. The conv…
Multi-output regression models must exploit dependencies between outputs to maximise predictive performance. The application of Gaussian processes (GPs) to this setting typically yields models that are computationally demanding and have limited representational power. We present the Gaussian Process Autoregressive Regression (GPAR) model, a scalable multi-output GP model that is able to capture nonlinear, possibly input-varying, dependencies between outputs in a simple and tractable way: the product rule is used to decompose the joint distribution over the outputs into a set of conditionals, e…
Gaussian processes are powerful, yet analytically tractable models for supervised learning. A Gaussian process is characterized by a mean function and a covariance function (kernel), which are determined by a model selection criterion. The functions to be compared do not just differ in their parametrization but in their fundamental structure. It is often not clear which function structure to choose, for instance to decide between a squared exponential and a rational quadratic kernel. Based on the principle of approximation set coding, we develop a framework for model selection to rank kernels …
Gaussian process regression generally does not scale to beyond a few thousands data points without applying some sort of kernel approximation method. Most approximations focus on the high eigenvalue part of the spectrum of the kernel matrix, $K$, which leads to bad performance when the length scale of the kernel is small. In this paper we introduce Multiresolution Kernel Approximation (MKA), the first true broad bandwidth kernel approximation algorithm. Important points about MKA are that it is memory efficient, and it is a direct method, which means that it also makes it easy to approximate $…
This paper presents a novel approach for approximate integration over the uncertainty of noise and signal variances in Gaussian process (GP) regression. Our efficient and straightforward approach can also be applied to integration over input dependent noise variance (heteroscedasticity) and input dependent signal variance (nonstationarity) by setting independent GP priors for the noise and signal variances. We use expectation propagation (EP) for inference and compare results to Markov chain Monte Carlo in two simulated data sets and three empirical examples. The results show that EP produces …
This paper considers the quantification of the prediction performance in Gaussian process regression. The standard approach is to base the prediction error bars on the theoretical predictive variance, which is a lower bound on the mean square-error (MSE). This approach, however, does not take into account that the statistical model is learned from the data. We show that this omission leads to a systematic underestimation of the prediction errors. Starting from a generalization of the Cramér-Rao bound, we derive a more accurate MSE bound which provides a measure of uncertainty for prediction of…
We introduce constrained Gaussian process (CGP), a Gaussian process model for random functions that allows easy placement of mathematical constrains (e.g., non-negativity, monotonicity, etc) on its sample functions. CGP comes with closed-form probability density function (PDF), and has the attractive feature that its posterior distributions for regression and classification are again CGPs with closed-form expressions. Furthermore, we show that CGP inherents the optimal theoretical properties of the Gaussian process, e.g. rates of posterior contraction, due to the fact that CGP is an Gaussian p…
University of Cantabria（坎塔布里亚大学）；CIBER-BBN（西班牙生物医学、生物工程和纳米医学研究中心联盟）；University of Zaragoza（萨拉戈萨大学）；Universidad Carlos III de Madrid（马德里卡洛斯三世大学）
We study the relationship between online Gaussian process (GP) regression and kernel least mean squares (KLMS) algorithms. While the latter have no capacity of storing the entire posterior distribution during online learning, we discover that their operation corresponds to the assumption of a fixed posterior covariance that follows a simple parametric model. Interestingly, several well-known KLMS algorithms correspond to specific cases of this model. The probabilistic perspective allows us to understand how each of them handles uncertainty, which could explain some of their performance differe…
Direct quantile regression involves estimating a given quantile of a response variable as a function of input variables. We present a new framework for direct quantile regression where a Gaussian process model is learned, minimising the expected tilted loss function. The integration required in learning is not analytically tractable so to speed up the learning we employ the Expectation Propagation algorithm. We describe how this work relates to other quantile regression methods and apply the method on both synthetic and real data sets. The method is shown to be competitive with state of the ar…
We characterize the power-law asymptotics of learning curves for Gaussian process regression (GPR) under the assumption that the eigenspectrum of the prior and the eigenexpansion coefficients of the target function follow a power law. Under similar assumptions, we leverage the equivalence between GPR and kernel ridge regression (KRR) to show the generalization error of KRR. Infinitely wide neural networks can be related to GPR with respect to the neural network GP kernel and the neural tangent kernel, which in several cases is known to have a power-law spectrum. Hence our methods can be applie…
