Gaussian processes (GPs) are widely used as surrogate models for emulating computer code, which simulate complex physical phenomena. In many problems, additional boundary information (i.e., the behavior of the phenomena along input boundaries) is known beforehand, either from governing physics or scientific knowledge. While there has been recent work on incorporating boundary information within GPs, such models do not provide theoretical insights on improved convergence rates. To this end, we propose a new GP model, called BdryGP, for incorporating boundary information. We show that BdryGP not only has improved convergence rates over existing GP models (which do not incorporate boundaries), but is also more resistant to the "curse-of-dimensionality" in nonparametric regression. Our proofs make use of a novel connection between GP interpolation and finite-element modeling.
Machine learning models can be improved by adapting them to respect existing background knowledge. In this paper we consider multitask Gaussian processes, with background knowledge in the form of constraints that require a specific sum of the outputs to be constant. This is achieved by conditioning the prior distribution on the constraint fulfillment. The approach allows for both linear and nonlinear constraints. We demonstrate that the constraints are fulfilled with high precision and that the construction can improve the overall prediction accuracy as compared to the standard Gaussian proces…
Probabilistic matrix factorization (PMF) is a powerful method for modeling data associated with pairwise relationships, finding use in collaborative filtering, computational biology, and document analysis, among other areas. In many domains, there is additional information that can assist in prediction. For example, when modeling movie ratings, we might know when the rating occurred, where the user lives, or what actors appear in the movie. It is difficult, however, to incorporate this side information into the PMF model. We propose a framework for incorporating side information by coupling to…
University of Toronto（多伦多大学）；University of Edinburgh（爱丁堡大学）
Probabilistic matrix factorization (PMF) is a powerful method for modeling data associ- ated with pairwise relationships, Finding use in collaborative Filtering, computational bi- ology, and document analysis, among other areas. In many domains, there are additional covariates that can assist in prediction. For example, when modeling movie ratings, we might know when the rating occurred, where the user lives, or what actors appear in the movie. It is difficult, however, to incorporate this side information into the PMF model. We propose a framework for incorporating side information by couplin…
We consider a statistical model for pairs of traded assets, based on a Cointegrated Vector Auto Regression (CVAR) Model. We extend standard CVAR models to incorporate estimation of model parameters in the presence of price series level shifts which are not accurately modeled in the standard Gaussian error correction model (ECM) framework. This involves developing a novel matrix variate Bayesian CVAR mixture model comprised of Gaussian errors intra-day and Alpha-stable errors inter-day in the ECM framework. To achieve this we derive a novel conjugate posterior model for the Scaled Mixtures of N…
Shape constrained regression analysis has applications in dose-response modeling, environmental risk assessment, disease screening and many other areas. Incorporating the shape constraints can improve estimation efficiency and avoid implausible results. We propose two novel methods focusing on Bayesian monotone curve and surface estimation using Gaussian process projections. The first projects samples from an unconstrained prior, while the second projects samples from the Gaussian process posterior. Theory is developed on continuity of the projection, posterior consistency and rates of contrac…
In this paper, we investigate Gaussian process regression models where inputs are subject to measurement error. In spatial statistics, input measurement errors occur when the geographical locations of observed data are not known exactly. Such sources of error are not special cases of "nugget" or microscale variation, and require alternative methods for both interpolation and parameter estimation. Gaussian process models do not straightforwardly extend to incorporate input measurement error, and simply ignoring noise in the input space can lead to poor performance for both prediction and parame…
Applied Artificial Intelligence Institute (A2I2)（应用人工智能研究所（A2I2））；Deakin University（迪肯大学）
We propose an algorithm for Bayesian functional optimisation - that is, finding the function to optimise a process - guided by experimenter beliefs and intuitions regarding the expected characteristics (length-scale, smoothness, cyclicity etc.) of the optimal solution encoded into the covariance function of a Gaussian Process. Our algorithm generates a sequence of finite-dimensional random subspaces of functional space spanned by a set of draws from the experimenter's Gaussian Process. Standard Bayesian optimisation is applied on each subspace, and the best solution found used as a starting po…
We propose the novel augmented Gaussian random field (AGRF), which is a universal framework incorporating the data of observable and derivatives of any order. Rigorous theory is established. We prove that under certain conditions, the observable and its derivatives of any order are governed by a single Gaussian random field, which is the aforementioned AGRF. As a corollary, the statement ``the derivative of a Gaussian process remains a Gaussian process'' is validated, since the derivative is represented by a part of the AGRF. Moreover, a computational method corresponding to the universal AGRF…
Examples with bound information on the regression function and density abound in many real applications. We propose a novel approach for estimating such functions by incorporating the prior knowledge on the bounds. Specially, a Gaussian process is first imposed on the regression function whose posterior distribution is then projected onto the bounded space. The resulting projected measure is then used for inference. The projected sample path has closed form which facilitates efficient computations. In particular, our projection approach maintains a comparable computational efficiency with that…
Physics-constrained machine learning is emerging as an important topic in the field of machine learning for physics. One of the most significant advantages of incorporating physics constraints into machine learning methods is that the resulting model requires significantly less data to train. By incorporating physical rules into the machine learning formulation itself, the predictions are expected to be physically plausible. Gaussian process (GP) is perhaps one of the most common methods in machine learning for small datasets. In this paper, we investigate the possibility of constraining a GP …
Due to their flexibility, Gaussian processes (GPs) have been widely used in nonparametric function estimation. A prior information about the underlying function is often available. For instance, the physical system (computer model output) may be known to satisfy inequality constraints with respect to some or all inputs. We develop a finite-dimensional approximation of GPs capable of incorporating inequality constraints and noisy observations for computer model emulators. It is based on a linear combination between Gaussian random coefficients and deterministic basis functions. By this methodol…
We consider modeling of angular or directional data viewed as a linear variable wrapped onto a unit circle. In particular, we focus on the spatio-temporal context, motivated by a collection of wave directions obtained as computer model output developed dynamically over a collection of spatial locations. We propose a novel wrapped skew Gaussian process which enriches the class of wrapped Gaussian process. The wrapped skew Gaussian process enables more flexible marginal distributions than the symmetric ones arising under the wrapped Gaussian process and it allows straightforward interpretation o…
Statistical estimates from survey samples have traditionally been obtained via design-based estimators. In many cases, these estimators tend to work well for quantities such as population totals or means, but can fall short as sample sizes become small. In today's "information age," there is a strong demand for more granular estimates. To meet this demand, using a Bayesian pseudo-likelihood, we propose a computationally efficient unit-level modeling approach for non-Gaussian data collected under informative sampling designs. Specifically, we focus on binary and multinomial data. Our approach i…
Deep Gaussian processes (DGPs) can model complex marginal densities as well as complex mappings. Non-Gaussian marginals are essential for modelling real-world data, and can be generated from the DGP by incorporating uncorrelated variables to the model. Previous work on DGP models has introduced noise additively and used variational inference with a combination of sparse Gaussian processes and mean-field Gaussians for the approximate posterior. Additive noise attenuates the signal, and the Gaussian form of variational distribution may lead to an inaccurate posterior. We instead incorporate nois…
We tackle the problem of collaborative filtering (CF) with side information, through the lens of Gaussian Process (GP) regression. Driven by the idea of using the kernel to explicitly model user-item similarities, we formulate the GP in a way that allows the incorporation of low-rank matrix factorisation, arriving at our model, the Tucker Gaussian Process (TGP). Consequently, TGP generalises classical Bayesian matrix factorisation models, and goes beyond them to give a natural and elegant method for incorporating side information, giving enhanced predictive performance for CF problems. Moreove…
We consider the problem of learning a Gaussian variational approximation to the posterior distribution for a high-dimensional parameter, where we impose sparsity in the precision matrix to reflect appropriate conditional independence structure in the model. Incorporating sparsity in the precision matrix allows the Gaussian variational distribution to be both flexible and parsimonious, and the sparsity is achieved through parameterization in terms of the Cholesky factor. Efficient stochastic gradient methods which make appropriate use of gradient information for the target distribution are deve…
Identification of parameters in ordinary differential equations (ODEs) is an important and challenging task when modeling dynamic systems in biomedical research and other scientific areas, especially with the presence of time-varying parameters. This article proposes a fast and accurate method, TVMAGI (Time-Varying MAnifold-constrained Gaussian process Inference), to estimate both time-constant and time-varying parameters in the ODE using noisy and sparse observation data. TVMAGI imposes a Gaussian process model over the time series of system components as well as time-varying parameters, and …
Aalto University（阿尔托大学）；University of Manchester（曼彻斯特大学）
Reinforcement learning provides a framework for learning to control which actions to take towards completing a task through trial-and-error. In many applications observing interactions is costly, necessitating sample-efficient learning. In model-based reinforcement learning efficiency is improved by learning to simulate the world dynamics. The challenge is that model inaccuracies rapidly accumulate over planned trajectories. We introduce deep Gaussian processes where the depth of the compositions introduces model complexity while incorporating prior knowledge on the dynamics brings smoothness …
UC Berkeley（加州大学伯克利分校）；University of Sheffield（谢菲尔德大学）
We propose a new approach to inverse reinforcement learning (IRL) based on the deep Gaussian process (deep GP) model, which is capable of learning complicated reward structures with few demonstrations. Our model stacks multiple latent GP layers to learn abstract representations of the state feature space, which is linked to the demonstrations through the Maximum Entropy learning framework. Incorporating the IRL engine into the nonlinear latent structure renders existing deep GP inference approaches intractable. To tackle this, we develop a non-standard variational approximation framework which…
Real music signals are highly variable, yet they have strong statistical structure. Prior information about the underlying physical mechanisms by which sounds are generated and rules by which complex sound structure is constructed (notes, chords, a complete musical score), can be naturally unified using Bayesian modelling techniques. Typically algorithms for Automatic Music Transcription independently carry out individual tasks such as multiple-F0 detection and beat tracking. The challenge remains to perform joint estimation of all parameters. We present a Bayesian approach for modelling music…
Physical phenomena are observed in many fields (sciences and engineering) and are often studied by time-consuming computer codes. These codes are analyzed with statistical models, often called emulators. In many situations, the physical system (computer model output) may be known to satisfy inequality constraints with respect to some or all input variables. Our aim is to build a model capable of incorporating both data interpolation and inequality constraints into a Gaussian process emulator. By using a functional decomposition, we propose to approximate the original Gaussian process by a fini…
Ensemble Kalman Filtering Meets Gaussian Process SSM for Non-Mean-Field and Online Inference
School of Science & Engineering, The Chinese University of Hong Kong, Shenzhen（香港中文大学（深圳）理工学院）；Future Network of Intelligence Institute（未来智能网络研究院）；Shenzhen Research Institute of Big Data（深圳大数据研究院）；National University of Singapore（新加坡国立大学）
University of Barcelona（巴塞罗那大学）；Polytechnic University of Catalunya（加泰罗尼亚理工大学）
This study presents an extension of the Gaussian process regression model for multiple-input multiple-output forecasting. This approach allows modelling the cross-dependencies between a given set of input variables and generating a vectorial prediction. Making use of the existing correlations in international tourism demand to all seventeen regions of Spain, the performance of the proposed model is assessed in a multiple-step-ahead forecasting comparison. The results of the experiment in a multivariate setting show that the Gaussian process regression model significantly improves the forecasti…
Department of Mathematics and Statistics, University of Massachusetts Amherst, USA（马萨诸塞大学阿默斯特分校数学与统计系，美国）；Data Science Program, Worcester Polytechnic Institute, USA（伍斯特理工学院数据科学项目，美国）；Data Science Program and Foisie Business School, Worcester Polytechnic Institute, USA（伍斯特理工学院数据科学项目和福西商学院，美国）
We present a global optimization approach for solving the maximum a-posteriori (MAP) clustering problem under the Gaussian mixture model.Our approach can accommodate side constraints and it preserves the combinatorial structure of the MAP clustering problem by formulating it asa mixed-integer nonlinear optimization problem (MINLP). We approximate the MINLP through a mixed-integer quadratic program (MIQP) transformation that improves computational aspects while guaranteeing $ε$-global optimality. An important benefit of our approach is the explicit quantification of the degree of suboptimality,…
In this paper, we present a new statistical approach to the problem of incorporating experimental observations into a mathematical model described by linear partial differential equations (PDEs) to improve the prediction of the state of a physical system. We augment the linear PDE with a functional that accounts for the uncertainty in the mathematical model and is modeled as a {\em Gaussian process}. This gives rise to a stochastic PDE which is characterized by the Gaussian functional. We develop a {\em functional Gaussian process regression} method to determine the posterior mean and covarian…
The aim of this paper is to develop a class of spatial transformation models (STM) to spatially model the varying association between imaging measures in a three-dimensional (3D) volume (or 2D surface) and a set of covariates. Our STMs include a varying Box-Cox transformation model for dealing with the issue of non-Gaussian distributed imaging data and a Gaussian Markov Random Field model for incorporating spatial smoothness of the imaging data. Posterior computation proceeds via an efficient Markov chain Monte Carlo algorithm. Simulations and real data analysis demonstrate that the STM signif…
In this work, we propose a new Gaussian process regression (GPR)-based multifidelity method: physics-informed CoKriging (CoPhIK). In CoKriging-based multifidelity methods, the quantities of interest are modeled as linear combinations of multiple parameterized stationary Gaussian processes (GPs), and the hyperparameters of these GPs are estimated from data via optimization. In CoPhIK, we construct a GP representing low-fidelity data using physics-informed Kriging (PhIK), and model the discrepancy between low- and high-fidelity data using a parameterized GP with hyperparameters identified via op…
Aalto University（阿尔托大学）；HUS Helsinki University Hospital（赫尔辛基大学医院）；University of Helsinki（赫尔辛基大学）
Clinical patient records are an example of high-dimensional data that is typically collected from disparate sources and comprises of multiple likelihoods with noisy as well as missing values. In this work, we propose an unsupervised generative model that can learn a low-dimensional representation among the observations in a latent space, while making use of all available data in a heterogeneous data setting with missing values. We improve upon the existing Gaussian process latent variable model (GPLVM) by incorporating multiple likelihoods and deep neural network parameterised back-constraints…
Danmarks Tekniske Universitet (DTU)（丹麦技术大学）；Donkey Republic（驴共和公司）
Transport demand is highly dependent on supply, especially for shared transport services where availability is often limited. As observed demand cannot be higher than available supply, historical transport data typically represents a biased, or censored, version of the true underlying demand pattern. Without explicitly accounting for this inherent distinction, predictive models of demand would necessarily represent a biased version of true demand, thus less effectively predicting the needs of service users. To counter this problem, we propose a general method for censorship-aware demand modeli…
A Bayesian Framework for Built-in Input Dimension Reduction for Gaussian Process Modeling
Division of Statistics and Data Science, Department of Mathematical Sciences, University of Cincinnati（统计与数据科学系，数学科学系，辛辛那提大学）；Department of Mathematics, Purdue University（数学系，普渡大学）
Uncovering the distribution of magnitudes and arrival times of aftershocks is a key to comprehend the characteristics of the sequence of earthquakes, which enables us to predict seismic activities and hazard assessments. However, identifying the number of aftershocks immediately after the main shock is practically difficult due to contaminations of arriving seismic waves. To overcome the difficulty, we construct a likelihood based on the detected data incorporating a detection function to which the Gaussian process regression (GPR) is applied. The GPR is capable of estimating not only the para…
University of Toronto（多伦多大学）；Centre for Addiction and Mental Health（成瘾与心理健康中心）
Multi-subject fMRI studies are challenging due to the high variability of both brain anatomy and functional brain topographies across participants. An effective way of aggregating multi-subject fMRI data is to extract a shared representation that filters out unwanted variability among subjects. Some recent work has implemented probabilistic models to extract a shared representation in task fMRI. In the present work, we improve upon these models by incorporating temporal information in the common latent structures. We introduce a new model, Shared Gaussian Process Factor Analysis (S-GPFA), that…
Robust, Online, and Adaptive Decentralized Gaussian Processes
Applied Mathematics Department, Brookhaven National Laboratory（应用数学系，布鲁海文国家实验室）；Department of Electrical and Computer Engineering, Stony Brook University（电气与计算机工程系，石溪大学）
Proteins are commonly used by biochemical industry for numerous processes. Refining these proteins' properties via mutations causes stability effects as well. Accurate computational method to predict how mutations affect protein stability are necessary to facilitate efficient protein design. However, accuracy of predictive models is ultimately constrained by the limited availability of experimental data. We have developed mGPfusion, a novel Gaussian process (GP) method for predicting protein's stability changes upon single and multiple mutations. This method complements the limited experimenta…
Flow Matching with Gaussian Process Priors for Probabilistic Time Series Forecasting
School of Computation, Information and Technology, Technical University of Munich（计算、信息与技术学院，慕尼黑技术大学）；Munich Data Science Institute（慕尼黑数据科学研究所）；Munich Center for Machine Learning（慕尼黑机器学习中心）
