Some scenarios require the computation of a predictive distribution of a new value evaluated on an objective function conditioned on previous observations. We are interested on using a model that makes valid assumptions on the objective function whose values we are trying to predict. Some of these assumptions may be smoothness or stationarity. Gaussian process (GPs) are probabilistic models that can be interpreted as flexible distributions over functions. They encode the assumptions through covariance functions, making hypotheses about new data through a predictive distribution by being fitted to old observations. We can face the case where several GPs are used to model different objective functions. GPs are non-parametric models whose complexity is cubic on the number of observations. A measure that represents how similar is one GP predictive distribution with respect to another would be useful to stop using one GP when they are modelling functions of the same input space. We are really inferring that two objective functions are correlated, so one GP is enough to model both of them by performing a transformation of the prediction of the other function in case of inverse correlation. We show empirical evidence in a set of synthetic and benchmark experiments that GPs predictive distributions can be compared and that one of them is enough to predict two correlated functions in the same input space. This similarity metric could be extremely useful used to discard objectives in Bayesian many-objective optimization.
In this paper we consider the problem of Gaussian process classifier (GPC) model selection with different Leave-One-Out (LOO) Cross Validation (CV) based optimization criteria and provide a practical algorithm using LOO predictive distributions with such criteria to select hyperparameters. Apart from the standard average negative logarithm of predictive probability (NLP), we also consider smoothed versions of criteria such as F-measure and Weighted Error Rate (WER), which are useful for handling imbalanced data. Unlike the regression case, LOO predictive distributions for the classifier case a…
One of the most compelling features of Gaussian process (GP) regression is its ability to provide well-calibrated posterior distributions. Recent advances in inducing point methods have sped up GP marginal likelihood and posterior mean computations, leaving posterior covariance estimation and sampling as the remaining computational bottlenecks. In this paper we address these shortcomings by using the Lanczos algorithm to rapidly approximate the predictive covariance matrix. Our approach, which we refer to as LOVE (LanczOs Variance Estimates), substantially improves time and space complexity. I…
We propose a similarity measure for sparsely sampled time course data in the form of a log-likelihood ratio of Gaussian processes (GP). The proposed GP similarity is similar to a Bayes factor and provides enhanced robustness to noise in sparse time series, such as those found in various biological settings, e.g., gene transcriptomics. We show that the GP measure is equivalent to the Euclidean distance when the noise variance in the GP is negligible compared to the noise variance of the signal. Our numerical experiments on both synthetic and real data show improved performance of the GP similar…
Bosch Center for Artificial Intelligence（博世人工智能中心）；Hasso Plattner Institute（哈索·普拉特纳研究所）；University of Potsdam（波茨坦大学）
Deep Gaussian Processes learn probabilistic data representations for supervised learning by cascading multiple Gaussian Processes. While this model family promises flexible predictive distributions, exact inference is not tractable. Approximate inference techniques trade off the ability to closely resemble the posterior distribution against speed of convergence and computational efficiency. We propose a novel Gaussian variational family that allows for retaining covariances between latent processes while achieving fast convergence by marginalising out all global latent variables. After providi…
Multi-fidelity Gaussian process is a common approach to address the extensive computationally demanding algorithms such as optimization, calibration and uncertainty quantification. Adaptive sampling for multi-fidelity Gaussian process is a changing task due to the fact that not only we seek to estimate the next sampling location of the design variable, but also the level of the simulator fidelity. This issue is often addressed by including the cost of the simulator as an another factor in the searching criterion in conjunction with the uncertainty reduction metric. In this work, we extent the …
We introduce a simple and scalable method for training Gaussian process (GP) models that exploits cross-validation and nearest neighbor truncation. To accommodate binary and multi-class classification we leverage Pòlya-Gamma auxiliary variables and variational inference. In an extensive empirical comparison with a number of alternative methods for scalable GP regression and classification, we find that our method offers fast training and excellent predictive performance. We argue that the good predictive performance can be traced to the non-parametric nature of the resulting predictive distrib…
The Broad Institute（博德研究所）；Cornell University（康奈尔大学）；University of Pennsylvania（宾夕法尼亚大学）
The combination of inducing point methods with stochastic variational inference has enabled approximate Gaussian Process (GP) inference on large datasets. Unfortunately, the resulting predictive distributions often exhibit substantially underestimated uncertainties. Notably, in the regression case the predictive variance is typically dominated by observation noise, yielding uncertainty estimates that make little use of the input-dependent function uncertainty that makes GP priors attractive. In this work we propose two simple methods for scalable GP regression that address this issue and thus …
CSAIL, Massachusetts Institute of Technology（麻省理工学院计算机科学与人工智能实验室）；University College London（伦敦大学学院）；University of Warwick（华威大学）；Athens University of Economics and Business（雅典经济与商业大学）；The Alan Turing Institute（艾伦·图灵研究所）
We provide guarantees for approximate Gaussian Process (GP) regression resulting from two common low-rank kernel approximations: based on random Fourier features, and based on truncating the kernel's Mercer expansion. In particular, we bound the Kullback-Leibler divergence between an exact GP and one resulting from one of the afore-described low-rank approximations to its kernel, as well as between their corresponding predictive densities, and we also bound the error between predictive mean vectors and between predictive covariance matrices computed using the exact versus using the approximate…
We construct flexible likelihoods for multi-output Gaussian process models that leverage neural networks as components. We make use of sparse variational inference methods to enable scalable approximate inference for the resulting class of models. An attractive feature of these models is that they can admit analytic predictive means even when the likelihood is non-linear and the predictive distributions are non-Gaussian. We validate the modeling potential of these models in a variety of experiments in both the supervised and unsupervised setting. We demonstrate that the flexibility of these `n…
Variable selection for Gaussian process models is often done using automatic relevance determination, which uses the inverse length-scale parameter of each input variable as a proxy for variable relevance. This implicitly determined relevance has several drawbacks that prevent the selection of optimal input variables in terms of predictive performance. To improve on this, we propose two novel variable selection methods for Gaussian process models that utilize the predictions of a full model in the vicinity of the training points and thereby rank the variables based on their predictive relevanc…
Technical University of Darmstadt（达姆施塔特工业大学）；Otto-von-Guericke University Magdeburg（马格德堡奥托·冯·格里克大学）
We propose a model predictive control approach for autonomous vehicles that exploits learned Gaussian processes for predicting human driving behavior. The proposed approach employs the uncertainty about the GP's prediction to achieve safety. A multi-mode predictive control approach considers the possible intentions of the human drivers. While the intentions are represented by different Gaussian processes, their probabilities foreseen in the observed behaviors are determined by a suitable online classification. Intentions below a certain probability threshold are neglected to improve performanc…
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…
Enhancing Predictive Accuracy in Pharmaceutical Sales Through An Ensemble Kernel Gaussian Process Regression Approach
University of Pittsburgh（匹兹堡大学）；Carnegie Mellon University（卡内基梅隆大学）；Swanson School of Engineering, University of Pittsburgh（匹兹堡大学斯旺森工程学院）；Duquesne University（杜肯大学）
We address the issue of knots selection for Gaussian predictive process methodology. Predictive process approximation provides an effective solution to the cubic order computational complexity of Gaussian process models. This approximation crucially depends on a set of points, called knots, at which the original process is retained, while the rest is approximated via a deterministic extrapolation. Knots should be few in number to keep the computational complexity low, but provide a good coverage of the process domain to limit approximation error. We present theoretical calculations to show tha…
Gaussian Processes (GPs) are a class of kernel methods that have shown to be very useful in geoscience applications. They are widely used because they are simple, flexible and provide very accurate estimates for nonlinear problems, especially in parameter retrieval. An addition to a predictive mean function, GPs come equipped with a useful property: the predictive variance function which provides confidence intervals for the predictions. The GP formulation usually assumes that there is no input noise in the training and testing points, only in the observations. However, this is often not the c…
Siemens AG（西门子股份公司）；German Cancer Consortium (DKTK)（德国癌症联盟（DKTK））；German Cancer Research Center (DKFZ)（德国癌症研究中心（DKFZ））；Goethe University Frankfurt（法兰克福歌德大学）
Recommender systems are often designed based on a collaborative filtering approach, where user preferences are predicted by modelling interactions between users and items. Many common approaches to solve the collaborative filtering task are based on learning representations of users and items, including simple matrix factorization, Gaussian process latent variable models, and neural-network based embeddings. While matrix factorization approaches fail to model nonlinear relations, neural networks can potentially capture such complex relations with unprecedented predictive power and are highly s…
We propose an active set selection framework for Gaussian process classification for cases when the dataset is large enough to render its inference prohibitive. Our scheme consists of a two step alternating procedure of active set update rules and hyperparameter optimization based upon marginal likelihood maximization. The active set update rules rely on the ability of the predictive distributions of a Gaussian process classifier to estimate the relative contribution of a datapoint when being either included or removed from the model. This means that we can use it to include points with potent…
We investigate the Student-t process as an alternative to the Gaussian process as a nonparametric prior over functions. We derive closed form expressions for the marginal likelihood and predictive distribution of a Student-t process, by integrating away an inverse Wishart process prior over the covariance kernel of a Gaussian process model. We show surprising equivalences between different hierarchical Gaussian process models leading to Student-t processes, and derive a new sampling scheme for the inverse Wishart process, which helps elucidate these equivalences. Overall, we show that a Studen…
University of Tübingen（图宾根大学）；Max-Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）
In Bayesian Deep Learning, distributions over the output of classification neural networks are often approximated by first constructing a Gaussian distribution over the weights, then sampling from it to receive a distribution over the softmax outputs. This is costly. We reconsider old work (Laplace Bridge) to construct a Dirichlet approximation of this softmax output distribution, which yields an analytic map between Gaussian distributions in logit space and Dirichlet distributions (the conjugate prior to the Categorical distribution) in the output space. Importantly, the vanilla Laplace Bridg…
Otto-von-Guericke-University（奥托·冯·格里克大学）；Universidad de Sevilla（塞维利亚大学）
Model predictive control allows to provide high performance and safety guarantees in the form of constraint satisfaction. These properties, however, can be satisfied only if the underlying model, used for prediction, of the controlled process is sufficiently accurate. One way to address this challenge is by data-driven and machine learning approaches, such as Gaussian processes, that allow to refine the model online during operation. We present a combination of an output feedback model predictive control scheme and a Gaussian process-based prediction model that is capable of efficient online l…
KTH Royal Institute of Technology（瑞典皇家理工学院）；RaySearch Laboratories（瑞镭实验室）；Silo AI（Silo AI（西洛人工智能公司））
We present a new nonparametric mixture-of-experts model for multivariate regression problems, inspired by the probabilistic k-nearest neighbors algorithm. Using a conditionally specified model, predictions for out-of-sample inputs are based on similarities to each observed data point, yielding predictive distributions represented by Gaussian mixtures. Posterior inference is performed on the parameters of the mixture components as well as the distance metric using a mean-field variational Bayes algorithm accompanied with a stochastic gradient-based optimization procedure. The proposed method is…
Model predictive control is an advanced control approach for multivariable systems with constraints, which is reliant on an accurate dynamic model. Most real dynamic models are however affected by uncertainties, which can lead to closed-loop performance deterioration and constraint violations. In this paper we introduce a new algorithm to explicitly consider time-invariant stochastic uncertainties in optimal control problems. The difficulty of propagating stochastic variables through nonlinear functions is dealt with by combining Gaussian processes with polynomial chaos expansions. The main no…
We provide guarantees for approximate Gaussian Process (GP) regression resulting from two common low-rank kernel approximations: based on random Fourier features, and based on truncating the kernel's Mercer expansion. In particular, we bound the Kullback-Leibler divergence between an exact GP and one resulting from one of the afore-described low-rank approximations to its kernel, as well as between their corresponding predictive densities, and we also bound the error between predictive mean vectors and between predictive covariance matrices computed using the exact versus using the approximate…
We derive expressions for the predicitive information rate (PIR) for the class of autoregressive Gaussian processes AR(N), both in terms of the prediction coefficients and in terms of the power spectral density. The latter result suggests a duality between the PIR and the multi-information rate for processes with mutually inverse power spectra (i.e. with poles and zeros of the transfer function exchanged). We investigate the behaviour of the PIR in relation to the multi-information rate for some simple examples, which suggest, somewhat counter-intuitively, that the PIR is maximised for very `s…
We propose a new method for simplification of Gaussian process (GP) models by projecting the information contained in the full encompassing model and selecting a reduced number of variables based on their predictive relevance. Our results on synthetic and real world datasets show that the proposed method improves the assessment of variable relevance compared to the automatic relevance determination (ARD) via the length-scale parameters. We expect the method to be useful for improving explainability of the models, reducing the future measurement costs and reducing the computation time for makin…
We present a straightforward and efficient way to control unstable robotic systems using an estimated dynamics model. Specifically, we show how to exploit the differentiability of Gaussian Processes to create a state-dependent linearized approximation of the true continuous dynamics that can be integrated with model predictive control. Our approach is compatible with most Gaussian process approaches for system identification, and can learn an accurate model using modest amounts of training data. We validate our approach by learning the dynamics of an unstable system such as a segway with a 7-D…
Predictive models for binary data are fundamental in various fields, and the growing complexity of modern applications has motivated several flexible specifications for modeling the relationship between the observed predictors and the binary responses. A widely-implemented solution is to express the probability parameter via a probit mapping of a Gaussian process indexed by predictors. However, unlike for continuous settings, there is a lack of closed-form results for predictive distributions in binary models with Gaussian process priors. Markov chain Monte Carlo methods and approximation stra…
Gaussian process models are commonly used as emulators for computer experiments. However, developing a Gaussian process emulator can be computationally prohibitive when the number of experimental samples is even moderately large. Local Gaussian process approximation (Gramacy and Apley, 2015) was proposed as an accurate and computationally feasible emulation alternative. However, constructing local sub-designs specific to predictions at a particular location of interest remains a substantial computational bottleneck to the technique. In this paper, two computationally efficient neighborhood sea…
Steam power turbine-based power plant approximately contributes 90% of the total electricity produced in the United States. Mainly steam turbine consists of multiple types of turbine, boiler, attemperator, reheater, etc. Power is produced through the steam with high pressure and temperature that is conducted by the turbines. The total power generation of the power plant is highly nonlinear considering all these elements in the model. We perform a predictive modeling approach to detect the power generation from these turbines by the Gaussian process (GP) model. As there are multiple interconnec…
We study the Gaussian Process regression model in the context of training data with noise in both input and output. The presence of two sources of noise makes the task of learning accurate predictive models extremely challenging. However, in some instances additional constraints may be available that can reduce the uncertainty in the resulting predictive models. In particular, we consider the case of monotonically ordered latent input, which occurs in many application domains that deal with temporal data. We present a novel inference and learning approach based on non-parametric Gaussian varia…
Financial markets are notoriously complex environments, presenting vast amounts of noisy, yet potentially informative data. We consider the problem of forecasting financial time series from a wide range of information sources using online Gaussian Processes with Automatic Relevance Determination (ARD) kernels. We measure the performance gain, quantified in terms of Normalised Root Mean Square Error (NRMSE), Median Absolute Deviation (MAD) and Pearson correlation, from fusing each of four separate data domains: time series technicals, sentiment analysis, options market data and broker recommend…
Norwegian University of Science and Technology（挪威科技大学）；Imperial College London（帝国理工学院）；University of Manchester（曼彻斯特大学）
Nonlinear model predictive control (NMPC) is one of the few control methods that can handle multivariable nonlinear controlsystems with constraints. Gaussian processes (GPs) present a powerful tool to identify the required plant model and quantifythe residual uncertainty of the plant-model mismatch. It is crucial to consider this uncertainty, since it may lead to worsecontrol performance and constraint violations. In this paper we propose a new method to design a GP-based NMPC algorithmfor finite horizon control problems. The method generates Monte Carlo samples of the GP offline for constrain…
Kernel methods on discrete domains have shown great promise for many challenging data types, for instance, biological sequence data and molecular structure data. Scalable kernel methods like Support Vector Machines may offer good predictive performances but do not intrinsically provide uncertainty estimates. In contrast, probabilistic kernel methods like Gaussian Processes offer uncertainty estimates in addition to good predictive performance but fall short in terms of scalability. While the scalability of Gaussian processes can be improved using sparse inducing point approximations, the selec…
German Aerospace Center (DLR)（德国航空航天中心）；Karlsruhe Institute of Technology (KIT)（卡尔斯鲁厄理工学院）；Technical University of Munich (TUM)（慕尼黑工业大学）；ETH Zürich (ETHZ)（苏黎世联邦理工学院）
This paper presents a probabilistic framework to obtain both reliable and fast uncertainty estimates for predictions with Deep Neural Networks (DNNs). Our main contribution is a practical and principled combination of DNNs with sparse Gaussian Processes (GPs). We prove theoretically that DNNs can be seen as a special case of sparse GPs, namely mixtures of GP experts (MoE-GP), and we devise a learning algorithm that brings the derived theory into practice. In experiments from two different robotic tasks -- inverse dynamics of a manipulator and object detection on a micro-aerial vehicle (MAV) --…
Integrating measurements and historical data can enhance control systems through learning-based techniques, but ensuring performance and safety is challenging. Robust model predictive control strategies, like stochastic model predictive control, can address this by accounting for uncertainty. Gaussian processes are often used but have limitations with larger models and data sets. We explore Bayesian neural networks for stochastic learning-assisted control, comparing their performance to Gaussian processes on a wastewater treatment plant model. Results show Bayesian neural networks achieve simi…
How much explicit guidance is necessary for conditional diffusion? We consider the problem of conditional sampling using an unconditional diffusion model and limited explicit guidance (e.g., a noised classifier, or a conditional diffusion model) that is restricted to a small number of time steps. We explore a model predictive control (MPC)-like approach to approximate guidance by simulating unconditional diffusion forward, and backpropagating explicit guidance feedback. MPC-approximated guides have high cosine similarity to real guides, even over large simulation distances. Adding MPC steps im…
The University of Sheffield（谢菲尔德大学）；Université de Paris（巴黎大学）；CNRS（法国国家科学研究中心）；Inria（法国国家信息与自动化研究所）；University College London（伦敦大学学院）
A novel multi-task Gaussian process (GP) framework is proposed, by using a common mean process for sharing information across tasks. In particular, we investigate the problem of time series forecasting, with the objective to improve multiple-step-ahead predictions. The common mean process is defined as a GP for which the hyper-posterior distribution is tractable. Therefore an EM algorithm is derived for handling both hyper-parameters optimisation and hyper-posterior computation. Unlike previous approaches in the literature, the model fully accounts for uncertainty and can handle irregular grid…
Gaussian graphical models are used for determining conditional relationships between variables. This is accomplished by identifying off-diagonal elements in the inverse-covariance matrix that are non-zero. When the ratio of variables (p) to observations (n) approaches one, the maximum likelihood estimator of the covariance matrix becomes unstable and requires shrinkage estimation. Whereas several classical (frequentist) methods have been introduced to address this issue, fully Bayesian methods remain relatively uncommon in practice and methodological literatures. Here we introduce a Bayesian m…
Quasi-Periodic Gaussian Process Predictive Iterative Learning Control
IITB-Monash Research Academy, IIT Bombay（IITB-蒙纳士研究学院，IIT博伊斯瓦尔）；Department of Mathematics, IIT Bombay（数学系，IIT博伊斯瓦尔）；Department of Electrical and Computer Systems Engineering, Monash University（电气与计算机系统工程系，蒙纳士大学）
Norwegian University of Science and Technology（挪威科技大学）；BASF SE（巴斯夫公司）；Imperial College London（帝国理工学院）
Nonlinear model predictive control (NMPC) is an efficient approach for the control of nonlinear multivariable dynamic systems with constraints, which however requires an accurate plant model. Plant models can often be determined from first principles, parts of the model are however difficult to derive using physical laws alone. In this paper a hybrid Gaussian process (GP) first principles modeling scheme is proposed to overcome this issue, which exploits GPs to model the parts of the dynamic system that are difficult to describe using first principles. GPs not only give accurate predictions, b…
We propose multivariate nonstationary Gaussian processes for jointly modeling multiple clinical variables, where the key parameters, length-scales, standard deviations and the correlations between the observed output, are all time dependent. We perform posterior inference via Hamiltonian Monte Carlo (HMC). We also provide methods for obtaining computationally efficient gradient-based maximum a posteriori (MAP) estimates. We validate our model on synthetic data as well as on electronic health records (EHR) data from Kaiser Permanente (KP). We show that the proposed model provides better predict…
Robust Predictive Uncertainty and Double Descent in Contaminated Bayesian Random Features
The University of Manchester, UK（英国曼彻斯特大学）；University of Pisa, Italy（意大利比萨大学）；Nanyang Technological University, Singapore（新加坡南洋理工大学）；Max Planck Institute for Mathematics in the Sciences, Germany（德国马克斯·普朗克数学研究所）
Linear mixed models are widely used for analyzing hierarchically structured data involving missingness and unbalanced study designs. We consider a Bayesian clustering method that combines linear mixed models and predictive projections. For each observation, we consider a predictive replicate in which only a subset of the random effects is shared between the observation and its replicate, with the remainder being integrated out using the conditional prior. Predictive projections are then defined in which the number of distinct values taken by the shared random effects is finite, in order to obt…
