Bayesian Optimization using Gaussian Processes is a popular approach to deal with the optimization of expensive black-box functions. However, because of the a priori on the stationarity of the covariance matrix of classic Gaussian Processes, this method may not be adapted for non-stationary functions involved in the optimization problem. To overcome this issue, a new Bayesian Optimization approach is proposed. It is based on Deep Gaussian Processes as surrogate models instead of classic Gaussian Processes. This modeling technique increases the power of representation to capture the non-stationarity by simply considering a functional composition of stationary Gaussian Processes, providing a multiple layer structure. This paper proposes a new algorithm for Global Optimization by coupling Deep Gaussian Processes and Bayesian Optimization. The specificities of this optimization method are discussed and highlighted with academic test cases. The performance of the proposed algorithm is assessed on analytical test cases and an aerospace design optimization problem and compared to the state-of-the-art stationary and non-stationary Bayesian Optimization approaches.
This paper uses Gaussian mixture model instead of linear Gaussian model to fit the distribution of every node in Bayesian network. We will explain why and how we use Gaussian mixture models in Bayesian network. Meanwhile we propose a new method, called double iteration algorithm, to optimize the mixture model, the double iteration algorithm combines the expectation maximization algorithm and gradient descent algorithm, and it performs perfectly on the Bayesian network with mixture models. In experiments we test the Gaussian mixture model and the optimization algorithm on different graphs which…
Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）
We present an adaptive approach to the construction of Gaussian process surrogates for Bayesian inference with expensive-to-evaluate forward models. Our method relies on the fully Bayesian approach to training Gaussian process models and utilizes the expected improvement idea from Bayesian global optimization. We adaptively construct training designs by maximizing the expected improvement in fit of the Gaussian process model to the noisy observational data. Numerical experiments on model problems with synthetic data demonstrate the effectiveness of the obtained adaptive designs compared to the…
Recent advances in the field of meta-learning have tackled domains consisting of large numbers of small ("few-shot") supervised learning tasks. Meta-learning algorithms must be able to rapidly adapt to any individual few-shot task, fitting to a small support set within a task and using it to predict the labels of the task's query set. This problem setting can be extended to the Bayesian context, wherein rather than predicting a single label for each query data point, a model predicts a distribution of labels capturing its uncertainty. Successful methods in this domain include Bayesian ensembli…
EURECOM（欧洲通信研究院）；University of California, Irvine（加州大学欧文分校）
Autoencoders and their variants are among the most widely used models in representation learning and generative modeling. However, autoencoder-based models usually assume that the learned representations are i.i.d. and fail to capture the correlations between the data samples. To address this issue, we propose a novel Sparse Gaussian Process Bayesian Autoencoder (SGPBAE) model in which we impose fully Bayesian sparse Gaussian Process priors on the latent space of a Bayesian Autoencoder. We perform posterior estimation for this model via stochastic gradient Hamiltonian Monte Carlo. We evaluate …
University of Oxford（牛津大学）；Canadian Institute for Advanced Research（加拿大高等研究院）
Bayesian optimisation has gained great popularity as a tool for optimising the parameters of machine learning algorithms and models. Somewhat ironically, setting up the hyper-parameters of Bayesian optimisation methods is notoriously hard. While reasonable practical solutions have been advanced, they can often fail to find the best optima. Surprisingly, there is little theoretical analysis of this crucial problem in the literature. To address this, we derive a cumulative regret bound for Bayesian optimisation with Gaussian processes and unknown kernel hyper-parameters in the stochastic setting…
We introduce a Bayesian Gaussian process latent variable model that explicitly captures spatial correlations in data using a parameterized spatial kernel and leveraging structure-exploiting algebra on the model covariance matrices for computational tractability. Inference is made tractable through a collapsed variational bound with similar computational complexity to that of the traditional Bayesian GP-LVM. Inference over partially-observed test cases is achieved by optimizing a "partially-collapsed" bound. Modeling high-dimensional time series systems is enabled through use of a dynamical GP …
In this paper, we propose an analytical method for performing tractable approximate Gaussian inference (TAGI) in Bayesian neural networks. The method enables the analytical Gaussian inference of the posterior mean vector and diagonal covariance matrix for weights and biases. The method proposed has a computational complexity of $\mathcal{O}(n)$ with respect to the number of parameters $n$, and the tests performed on regression and classification benchmarks confirm that, for a same network architecture, it matches the performance of existing methods relying on gradient backpropagation.
In order to improve the performance of Bayesian optimisation, we develop a modified Gaussian process upper confidence bound (GP-UCB) acquisition function. This is done by sampling the exploration-exploitation trade-off parameter from a distribution. We prove that this allows the expected trade-off parameter to be altered to better suit the problem without compromising a bound on the function's Bayesian regret. We also provide results showing that our method achieves better performance than GP-UCB in a range of real-world and synthetic problems.
The limit of infinite width allows for substantial simplifications in the analytical study of over-parameterised neural networks. With a suitable random initialisation, an extremely large network exhibits an approximately Gaussian behaviour. In the present work, we establish a similar result for a simple stochastic architecture whose parameters are random variables, holding both before and during training. The explicit evaluation of the output distribution allows for a PAC-Bayesian training procedure that directly optimises the generalisation bound. For a large but finite-width network, we sho…
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…
Bayesian optimization is a technique for optimizing black-box target functions. At the core of Bayesian optimization is a surrogate model that predicts the output of the target function at previously unseen inputs to facilitate the selection of promising input values. Gaussian processes (GPs) are commonly used as surrogate models but are known to scale poorly with the number of observations. We adapt the Vecchia approximation, a popular GP approximation from spatial statistics, to enable scalable high-dimensional Bayesian optimization. We develop several improvements and extensions, including …
A new Bayesian modeling method is proposed by combining the maximization of the marginal likelihood with a momentum-space renormalization group transformation for Gaussian graphical models. Moreover, we present a scheme for computint the statistical averages of hyperparameters and mean square errors in our proposed method based on a momentumspace renormalization transformation.
Universidad Politécnica de Madrid（马德里理工大学）；Universidad Autónoma de Madrid（马德里自治大学）；Departamento de Inteligencia Artificial（人工智能系）；Departamento de Ingeniería Informática（信息工程系）
The PC algorithm is a popular method for learning the structure of Gaussian Bayesian networks. It carries out statistical tests to determine absent edges in the network. It is hence governed by two parameters: (i) The type of test, and (ii) its significance level. These parameters are usually set to values recommended by an expert. Nevertheless, such an approach can suffer from human bias, leading to suboptimal reconstruction results. In this paper we consider a more principled approach for choosing these parameters in an automatic way. For this we optimize a reconstruction score evaluated on …
We introduce a methodology for nonlinear inverse problems using a variational Bayesian approach where the unknown quantity is a spatial field. A structured Bayesian Gaussian process latent variable model is used both to construct a low-dimensional generative model of the sample-based stochastic prior as well as a surrogate for the forward evaluation. Its Bayesian formulation captures epistemic uncertainty introduced by the limited number of input and output examples, automatically selects an appropriate dimensionality for the learned latent representation of the data, and rigorously propagates…
Wasserstein Barycenter Gaussian Process based Bayesian Optimization
Department of Economics Management and Statistics, University of Milano-Bicocca（经济管理统计系，米兰-比科卡大学）；Department of Computer Science Systems and Communication, University of Milano-Bicocca（计算机科学系统与通信系，米兰-比科卡大学）
This report works out the details of a closed-form, fully Bayesian, multiclass, openset, generative pattern classifier using multivariate Gaussian likelihoods, with conjugate priors. The generative model has a common within-class covariance, which is proportional to the between-class covariance in the conjugate prior. The scalar proportionality constant is the only plugin parameter. All other model parameters are intergated out in closed form. An expression is given for the model evidence, which can be used to make plugin estimates for the proportionality constant. Pattern recognition is done …
University of Edinburgh（爱丁堡大学）；Pharmatics Ltd（Pharmatics有限公司）
One of the fundamental tasks of science is to find explainable relationships between observed phenomena. One approach to this task that has received attention in recent years is based on probabilistic graphical modelling with sparsity constraints on model structures. In this paper, we describe two new approaches to Bayesian inference of sparse structures of Gaussian graphical models (GGMs). One is based on a simple modification of the cutting-edge block Gibbs sampler for sparse GGMs, which results in significant computational gains in high dimensions. The other method is based on a specific co…
Sparse Gaussian Processes are a key component of high-throughput Bayesian Optimisation (BO) loops; however, we show that existing methods for allocating their inducing points severely hamper optimisation performance. By exploiting the quality-diversity decomposition of Determinantal Point Processes, we propose the first inducing point allocation strategy designed specifically for use in BO. Unlike existing methods which seek only to reduce global uncertainty in the objective function, our approach provides the local high-fidelity modelling of promising regions required for precise optimisation…
Aalto University（阿尔托大学）；University of Tübingen（蒂宾根大学）
Recent machine learning advances have proposed black-box estimation of unknown continuous-time system dynamics directly from data. However, earlier works are based on approximative ODE solutions or point estimates. We propose a novel Bayesian nonparametric model that uses Gaussian processes to infer posteriors of unknown ODE systems directly from data. We derive sparse variational inference with decoupled functional sampling to represent vector field posteriors. We also introduce a probabilistic shooting augmentation to enable efficient inference from arbitrarily long trajectories. The method …
Artificial Intelligence Group（人工智能组）；Technische Universität Berlin（柏林工业大学）
We reconsider a nonparametric density model based on Gaussian processes. By augmenting the model with latent Pólya--Gamma random variables and a latent marked Poisson process we obtain a new likelihood which is conjugate to the model's Gaussian process prior. The augmented posterior allows for efficient inference by Gibbs sampling and an approximate variational mean field approach. For the latter we utilise sparse GP approximations to tackle the infinite dimensionality of the problem. The performance of both algorithms and comparisons with other density estimators are demonstrated on artificia…
Learning the directed acyclic graph (DAG) structure of a Bayesian network from observational data is a notoriously difficult problem for which many hardness results are known. In this paper we propose a provably polynomial-time algorithm for learning sparse Gaussian Bayesian networks with equal noise variance --- a class of Bayesian networks for which the DAG structure can be uniquely identified from observational data --- under high-dimensional settings. We show that $O(k^4 \log p)$ number of samples suffices for our method to recover the true DAG structure with high probability, where $p$ is…
Center for Information Security Technology (CIST), Korea University（高丽大学信息安全技术中心(CIST)）；Korea University（高丽大学）
In order to cluster or partition data, we often use Expectation-and-Maximization (EM) or Variational approximation with a Gaussian Mixture Model (GMM), which is a parametric probability density function represented as a weighted sum of $\hat{K}$ Gaussian component densities. However, model selection to find underlying $\hat{K}$ is one of the key concerns in GMM clustering, since we can obtain the desired clusters only when $\hat{K}$ is known. In this paper, we propose a new model selection algorithm to explore $\hat{K}$ in a Bayesian framework. The proposed algorithm builds the density of the …
In this paper, we propose an active learning algorithm and models which can gradually learn individual's preference through pairwise comparisons. The active learning scheme aims at finding individual's most preferred choice with minimized number of pairwise comparisons. The pairwise comparisons are encoded into probabilistic models based on assumptions of choice models and deep Gaussian processes. The next-to-compare decision is determined by a novel acquisition function. We benchmark the proposed algorithm and models using functions with multiple local optima and one public airline itinerary …
Real engineering and scientific applications often involve one or more qualitative inputs. Standard Gaussian processes (GPs), however, cannot directly accommodate qualitative inputs. The recently introduced latent variable Gaussian process (LVGP) overcomes this issue by first mapping each qualitative factor to underlying latent variables (LVs), and then uses any standard GP covariance function over these LVs. The LVs are estimated similarly to the other GP hyperparameters through maximum likelihood estimation, and then plugged into the prediction expressions. However, this plug-in approach wil…
MPI for Intelligent Systems（马克斯·普朗克智能系统研究所）；University of Cambridge（剑桥大学）；Amazon（亚马逊）；The Alan Turing Institute（艾伦·图灵研究所）
We study the problem of causal discovery through targeted interventions. Starting from few observational measurements, we follow a Bayesian active learning approach to perform those experiments which, in expectation with respect to the current model, are maximally informative about the underlying causal structure. Unlike previous work, we consider the setting of continuous random variables with non-linear functional relationships, modelled with Gaussian process priors. To address the arising problem of choosing from an uncountable set of possible interventions, we propose to use Bayesian optim…
University of Cambridge（剑桥大学）；University of Bristol（布里斯托大学）
We consider the optimal approximate posterior over the top-layer weights in a Bayesian neural network for regression, and show that it exhibits strong dependencies on the lower-layer weights. We adapt this result to develop a correlated approximate posterior over the weights at all layers in a Bayesian neural network. We extend this approach to deep Gaussian processes, unifying inference in the two model classes. Our approximate posterior uses learned "global" inducing points, which are defined only at the input layer and propagated through the network to obtain inducing inputs at subsequent l…
Virginia Polytechnic Institute and State University（弗吉尼亚理工学院暨州立大学）；U.S. Army Research Laboratory（美国陆军研究实验室）
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…
Bayesian Generative Adversarial Networks via Gaussian Approximation for Tabular Data Synthesis
Department of Social Statistics, The University of Manchester（社会统计系，曼彻斯特大学）；Alliance Manchester Business School, The University of Manchester（曼彻斯特商业联盟学院，曼彻斯特大学）
College of Engineering, Pune（浦那工程学院）；National Institute of Technology, Srinagar（斯利那加国家理工学院）
Bayesian Optimization is an effective method for searching the global maxima of an objective function especially if the function is unknown. The process comprises of using a surrogate function and choosing an acquisition function followed by optimizing the acquisition function to find the next sampling point. This paper analyzes different acquistion functions like Maximum Probability of Improvement and Expected Improvement and various optimizers like L-BFGS and TNC to optimize the acquisitions functions for finding the next sampling point. Along with the analysis of time taken, the paper also …
Bayesian optimization usually assumes that a Bayesian prior is given. However, the strong theoretical guarantees in Bayesian optimization are often regrettably compromised in practice because of unknown parameters in the prior. In this paper, we adopt a variant of empirical Bayes and show that, by estimating the Gaussian process prior from offline data sampled from the same prior and constructing unbiased estimators of the posterior, variants of both GP-UCB and probability of improvement achieve a near-zero regret bound, which decreases to a constant proportional to the observational noise as …
University of Oxford（牛津大学）；Microsoft Research Cambridge（微软剑桥研究院）
Bayesian inference and Gaussian processes are widely used in applications ranging from robotics and control to biological systems. Many of these applications are safety-critical and require a characterization of the uncertainty associated with the learning model and formal guarantees on its predictions. In this paper we define a robustness measure for Bayesian inference against input perturbations, given by the probability that, for a test point and a compact set in the input space containing the test point, the prediction of the learning model will remain $δ-$close for all the points in the s…
Vector Institute, University of Toronto（向量研究所，多伦多大学）
Few-shot classification (FSC), the task of adapting a classifier to unseen classes given a small labeled dataset, is an important step on the path toward human-like machine learning. Bayesian methods are well-suited to tackling the fundamental issue of overfitting in the few-shot scenario because they allow practitioners to specify prior beliefs and update those beliefs in light of observed data. Contemporary approaches to Bayesian few-shot classification maintain a posterior distribution over model parameters, which is slow and requires storage that scales with model size. Instead, we propose…
Brain tumor segmentation from Magnetic Resonance Images (MRIs) is an important task to measure tumor responses to treatments. However, automatic segmentation is very challenging. This paper presents an automatic brain tumor segmentation method based on a Normalized Gaussian Bayesian classification and a new 3D Fluid Vector Flow (FVF) algorithm. In our method, a Normalized Gaussian Mixture Model (NGMM) is proposed and used to model the healthy brain tissues. Gaussian Bayesian Classifier is exploited to acquire a Gaussian Bayesian Brain Map (GBBM) from the test brain MR images. GBBM is further p…
A large amount of observational data has been accumulated in various fields in recent times, and there is a growing need to estimate the generating processes of these data. A linear non-Gaussian acyclic model (LiNGAM) based on the non-Gaussianity of external influences has been proposed to estimate the data-generating processes of variables. However, the results of the estimation can be biased if there are latent classes. In this paper, we first review LiNGAM, its extended model, as well as the estimation procedure for LiNGAM in a Bayesian framework. We then propose a new Bayesian estimation p…
In the estimation of the causal effect under linear Structural Causal Models (SCMs), it is common practice to first identify the causal structure, estimate the probability distributions, and then calculate the causal effect. However, if the goal is to estimate the causal effect, it is not necessary to fix a single causal structure or probability distributions. In this paper, we first show from a Bayesian perspective that it is Bayes optimal to weight (average) the causal effects estimated under each model rather than estimating the causal effect under a fixed single model. This idea is also kn…
We introduce new estimation methods for a sub-class of the Gaussian scale mixture models for wavelet trees by Wainwright, Simoncelli & Willsky that rely on modern results for composite likelihoods and approximate Bayesian inference. Our methodology is illustrated for denoising and edge detection problems in two-dimensional images.
David R. Cheriton School of Computer Science, University of Waterloo（滑铁卢大学大卫·R·切里顿计算机科学学院）
The Gaussian mixture model is a classic technique for clustering and data modeling that is used in numerous applications. With the rise of big data, there is a need for parameter estimation techniques that can handle streaming data and distribute the computation over several processors. While online variants of the Expectation Maximization (EM) algorithm exist, their data efficiency is reduced by a stochastic approximation of the E-step and it is not clear how to distribute the computation over multiple processors. We propose a Bayesian learning technique that lends itself naturally to online …
University of Glasgow（格拉斯哥大学）；University of Warwick（华威大学）
The main challenges that arise when adopting Gaussian Process priors in probabilistic modeling are how to carry out exact Bayesian inference and how to account for uncertainty on model parameters when making model-based predictions on out-of-sample data. Using probit regression as an illustrative working example, this paper presents a general and effective methodology based on the pseudo-marginal approach to Markov chain Monte Carlo that efficiently addresses both of these issues. The results presented in this paper show improvements over existing sampling methods to simulate from the posterio…
University College London（伦敦大学学院）；The Alan Turing Institute（艾伦·图灵研究所）
We propose a data-efficient Gaussian process-based Bayesian approach to the semi-supervised learning problem on graphs. The proposed model shows extremely competitive performance when compared to the state-of-the-art graph neural networks on semi-supervised learning benchmark experiments, and outperforms the neural networks in active learning experiments where labels are scarce. Furthermore, the model does not require a validation data set for early stopping to control over-fitting. Our model can be viewed as an instance of empirical distribution regression weighted locally by network connecti…
We consider Bayesian inference problems with computationally intensive likelihood functions. We propose a Gaussian process (GP) based method to approximate the joint distribution of the unknown parameters and the data. In particular, we write the joint density approximately as a product of an approximate posterior density and an exponentiated GP surrogate. We then provide an adaptive algorithm to construct such an approximation, where an active learning method is used to choose the design points. With numerical examples, we illustrate that the proposed method has competitive performance agains…
Gaussian processes allow for flexible specification of prior assumptions of unknown dynamics in state space models. We present a procedure for efficient Bayesian learning in Gaussian process state space models, where the representation is formed by projecting the problem onto a set of approximate eigenfunctions derived from the prior covariance structure. Learning under this family of models can be conducted using a carefully crafted particle MCMC algorithm. This scheme is computationally efficient and yet allows for a fully Bayesian treatment of the problem. Compared to conventional system id…
Cornell University（康奈尔大学）；University of Delaware（特拉华大学）；SigOpt
The Bayesian transformed Gaussian process (BTG) model, proposed by Kedem and Oliviera, is a fully Bayesian counterpart to the warped Gaussian process (WGP) and marginalizes out a joint prior over input warping and kernel hyperparameters. This fully Bayesian treatment of hyperparameters often provides more accurate regression estimates and superior uncertainty propagation, but is prohibitively expensive. The BTG posterior predictive distribution, itself estimated through high-dimensional integration, must be inverted in order to perform model prediction. To make the Bayesian approach practical …
We develop a Bayesian approach to learning from sequential data by using Gaussian processes (GPs) with so-called signature kernels as covariance functions. This allows to make sequences of different length comparable and to rely on strong theoretical results from stochastic analysis. Signatures capture sequential structure with tensors that can scale unfavourably in sequence length and state space dimension. To deal with this, we introduce a sparse variational approach with inducing tensors. We then combine the resulting GP with LSTMs and GRUs to build larger models that leverage the strengths…
We develop a framework for generalized variational inference in infinite-dimensional function spaces and use it to construct a method termed Gaussian Wasserstein inference (GWI). GWI leverages the Wasserstein distance between Gaussian measures on the Hilbert space of square-integrable functions in order to determine a variational posterior using a tractable optimisation criterion and avoids pathologies arising in standard variational function space inference. An exciting application of GWI is the ability to use deep neural networks in the variational parametrisation of GWI, combining their sup…
Informatics Institute（信息学研究所）；University of Amsterdam（阿姆斯特丹大学）
Scientists often express their understanding of the world through a computationally demanding simulation program. Analyzing the posterior distribution of the parameters given observations (the inverse problem) can be extremely challenging. The Approximate Bayesian Computation (ABC) framework is the standard statistical tool to handle these likelihood free problems, but they require a very large number of simulations. In this work we develop two new ABC sampling algorithms that significantly reduce the number of simulations necessary for posterior inference. Both algorithms use confidence estim…
Gaussian multiplicative noise is commonly used as a stochastic regularisation technique in training of deterministic neural networks. A recent paper reinterpreted the technique as a specific algorithm for approximate inference in Bayesian neural networks; several extensions ensued. We show that the log-uniform prior used in all the above publications does not generally induce a proper posterior, and thus Bayesian inference in such models is ill-posed. Independent of the log-uniform prior, the correlated weight noise approximation has further issues leading to either infinite objective or high …
The present paper investigates theoretical performance of various Bayesian wavelet shrinkage rules in a nonparametric regression model with i.i.d. errors which are not necessarily normally distributed. The main purpose is comparison of various Bayesian models in terms of their frequentist asymptotic optimality in Sobolev and Besov spaces. We establish a relationship between hyperparameters, verify that the majority of Bayesian models studied so far achieve theoretical optimality, state which Bayesian models cannot achieve optimal convergence rate and explain why it happens.
In the last five years, the financial industry has been impacted by the emergence of digitalization and machine learning. In this article, we explore two methods that have undergone rapid development in recent years: Gaussian processes and Bayesian optimization. Gaussian processes can be seen as a generalization of Gaussian random vectors and are associated with the development of kernel methods. Bayesian optimization is an approach for performing derivative-free global optimization in a small dimension, and uses Gaussian processes to locate the global maximum of a black-box function. The firs…
In this paper, we consider Bayesian image denoising based on a Gaussian Markov random field (GMRF) model, for which we propose an new algorithm. Our method can solve Bayesian image denoising problems, including hyperparameter estimation, in $O(n)$-time, where $n$ is the number of pixels in a given image. From the perspective of the order of the computational time, this is a state-of-the-art algorithm for the present problem setting. Moreover, the results of our numerical experiments we show our method is in fact effective in practice.
