In Bayesian optimization, accounting for the importance of the output relative to the input is a crucial yet challenging exercise, as it can considerably improve the final result but often involves inaccurate and cumbersome entropy estimations. We approach the problem from the perspective of importance-sampling theory, and advocate the use of the likelihood ratio to guide the search algorithm towards regions of the input space where the objective function to be minimized assumes abnormally small values. The likelihood ratio acts as a sampling weight and can be computed at each iteration without severely deteriorating the overall efficiency of the algorithm. In particular, it can be approximated in a way that makes the approach tractable in high dimensions. The "likelihood-weighted" acquisition functions introduced in this work are found to outperform their unweighted counterparts in a number of applications.
Herding and kernel herding are deterministic methods of choosing samples which summarise a probability distribution. A related task is choosing samples for estimating integrals using Bayesian quadrature. We show that the criterion minimised when selecting samples in kernel herding is equivalent to the posterior variance in Bayesian quadrature. We then show that sequential Bayesian quadrature can be viewed as a weighted version of kernel herding which achieves performance superior to any other weighted herding method. We demonstrate empirically a rate of convergence faster than O(1/N). Our resu…
Recent advances in deep reinforcement learning have made significant strides in performance on applications such as Go and Atari games. However, developing practical methods to balance exploration and exploitation in complex domains remains largely unsolved. Thompson Sampling and its extension to reinforcement learning provide an elegant approach to exploration that only requires access to posterior samples of the model. At the same time, advances in approximate Bayesian methods have made posterior approximation for flexible neural network models practical. Thus, it is attractive to consider a…
In Bayesian Optimization (BO) we study black-box function optimization with noisy point evaluations and Bayesian priors. Convergence of BO can be greatly sped up by batching, where multiple evaluations of the black-box function are performed in a single round. The main difficulty in this setting is to propose at the same time diverse and informative batches of evaluation points. In this work, we introduce DPP-Batch Bayesian Optimization (DPP-BBO), a universal framework for inducing batch diversity in sampling based BO by leveraging the repulsive properties of Determinantal Point Processes (DPP…
University of Amsterdam（阿姆斯特丹大学）；Qualcomm AI Research（高通人工智能研究院）
In this work we propose a batch Bayesian optimization method for combinatorial problems on permutations, which is well suited for expensive-to-evaluate objectives. We first introduce LAW, an efficient batch acquisition method based on determinantal point processes using the acquisition weighted kernel. Relying on multiple parallel evaluations, LAW enables accelerated search on combinatorial spaces. We then apply the framework to permutation problems, which have so far received little attention in the Bayesian Optimization literature, despite their practical importance. We call this method LAW2…
Deployments of Bayesian Optimization (BO) for functions with stochastic evaluations, such as parameter tuning via cross validation and simulation optimization, typically optimize an average of a fixed set of noisy realizations of the objective function. However, disregarding the true objective function in this manner finds a high-precision optimum of the wrong function. To solve this problem, we propose Bayesian Optimization by Sampling Hierarchically (BOSH), a novel BO routine pairing a hierarchical Gaussian process with an information-theoretic framework to generate a growing pool of realiza…
Many contemporary machine learning models require extensive tuning of hyperparameters to perform well. A variety of methods, such as Bayesian optimization, have been developed to automate and expedite this process. However, tuning remains extremely costly as it typically requires repeatedly fully training models. We propose to accelerate the Bayesian optimization approach to hyperparameter tuning for neural networks by taking into account the relative amount of information contributed by each training example. To do so, we leverage importance sampling (IS); this significantly increases the qua…
Queensland University of Technology（昆士兰科技大学）；University of Alberta（阿尔伯塔大学）
We study Bayesian optimal control of a general class of smoothly parameterized Markov decision problems. Since computing the optimal control is computationally expensive, we design an algorithm that trades off performance for computational efficiency. The algorithm is a lazy posterior sampling method that maintains a distribution over the unknown parameter. The algorithm changes its policy only when the variance of the distribution is reduced sufficiently. Importantly, we analyze the algorithm and show the precise nature of the performance vs. computation tradeoff. Finally, we show the effecti…
Given a supervised machine learning problem where the training set has been subject to a known sampling bias, how can a model be trained to fit the original dataset? We achieve this through the Bayesian inference framework by altering the posterior distribution to account for the sampling function. We then apply this solution to binary logistic regression, and discuss scenarios where a dataset might be subject to intentional sample bias such as label imbalance. This technique is widely applicable for statistical inference on big data, from the medical sciences to image recognition to marketing…
We consider online sequential decision problems where an agent must balance exploration and exploitation. We derive a set of Bayesian `optimistic' policies which, in the stochastic multi-armed bandit case, includes the Thompson sampling policy. We provide a new analysis showing that any algorithm producing policies in the optimistic set enjoys $\tilde O(\sqrt{AT})$ Bayesian regret for a problem with $A$ actions after $T$ rounds. We extend the regret analysis for optimistic policies to bilinear saddle-point problems which include zero-sum matrix games and constrained bandits as special cases. I…
National Institute of Standards and Technology（美国国家标准与技术研究院）
Optimization is becoming increasingly common in scientific and engineering domains. Oftentimes, these problems involve various levels of stochasticity or uncertainty in generating proposed solutions. Therefore, optimization in these scenarios must consider this stochasticity to properly guide the design of future experiments. Here, we adapt Bayesian optimization to handle uncertain outcomes, proposing a new framework called stochastic sampling Bayesian optimization (SSBO). We show that the bounds on expected regret for an upper confidence bound search in SSBO resemble those of earlier Bayesian…
Texas A&M University（德克萨斯A&M大学）；The University of Texas at Austin（德克萨斯大学奥斯汀分校）
We propose a unified framework for adaptive connection sampling in graph neural networks (GNNs) that generalizes existing stochastic regularization methods for training GNNs. The proposed framework not only alleviates over-smoothing and over-fitting tendencies of deep GNNs, but also enables learning with uncertainty in graph analytic tasks with GNNs. Instead of using fixed sampling rates or hand-tuning them as model hyperparameters in existing stochastic regularization methods, our adaptive connection sampling can be trained jointly with GNN model parameters in both global and local fashions. …
University of Almería（阿尔梅里亚大学）；University of Copenhagen（哥本哈根大学）
We present a novel analysis of the expected risk of weighted majority vote in multiclass classification. The analysis takes correlation of predictions by ensemble members into account and provides a bound that is amenable to efficient minimization, which yields improved weighting for the majority vote. We also provide a specialized version of our bound for binary classification, which allows to exploit additional unlabeled data for tighter risk estimation. In experiments, we apply the bound to improve weighting of trees in random forests and show that, in contrast to the commonly used first or…
University of Oxford（牛津大学）；UC Berkeley（加州大学伯克利分校）；IBM Research, Zurich（IBM研究院苏黎世分部）
We present Acquisition Thompson Sampling (ATS), a novel technique for batch Bayesian Optimization (BO) based on the idea of sampling multiple acquisition functions from a stochastic process. We define this process through the dependency of the acquisition functions on a set of model hyper-parameters. ATS is conceptually simple, straightforward to implement and, unlike other batch BO methods, it can be employed to parallelize any sequential acquisition function or to make existing parallel methods scale further. We present experiments on a variety of benchmark functions and on the hyper-paramet…
Target encoding is an effective encoding technique of categorical variables and is often used in machine learning systems for processing tabular data sets with mixed numeric and categorical variables. Recently en enhanced version of this encoding technique was proposed by using conjugate Bayesian modeling. This paper presents a further development of Bayesian encoding method by using sampling techniques, which helps in extracting information from intra-category distribution of the target variable, improves generalization and reduces target leakage.
Bayesian low-rank matrix factorization techniques have become an essential tool for relational data analysis and matrix completion. A standard approach is to assign zero-mean Gaussian priors on the columns or rows of factor matrices to create a conjugate system. This choice of prior leads to simple implementations; however it also causes symmetries in the posterior distribution that can severely reduce the efficiency of Markov-chain Monte-Carlo (MCMC) sampling approaches. In this paper, we propose a simple modification to the prior choice that provably breaks these symmetries and maintains/imp…
State University of New York at Buffalo（纽约州立大学布法罗分校）；Fudan University（复旦大学）
Scalable Bayesian sampling is playing an important role in modern machine learning, especially in the fast-developed unsupervised-(deep)-learning models. While tremendous progresses have been achieved via scalable Bayesian sampling such as stochastic gradient MCMC (SG-MCMC) and Stein variational gradient descent (SVGD), the generated samples are typically highly correlated. Moreover, their sample-generation processes are often criticized to be inefficient. In this paper, we propose a novel self-adversarial learning framework that automatically learns a conditional generator to mimic the behavi…
Gatsby Computational Neuroscience Unit（盖比计算神经科学单元）；University College London（伦敦大学学院）
Markov jump processes and continuous time Bayesian networks are important classes of continuous time dynamical systems. In this paper, we tackle the problem of inferring unobserved paths in these models by introducing a fast auxiliary variable Gibbs sampler. Our approach is based on the idea of uniformization, and sets up a Markov chain over paths by sampling a finite set of virtual jump times and then running a standard hidden Markov model forward filtering-backward sampling algorithm over states at the set of extant and virtual jump times. We demonstrate significant computational benefits ov…
We study the Bayesian model averaging approach to learning Bayesian network structures (DAGs) from data. We develop new algorithms including the first algorithm that is able to efficiently sample DAGs according to the exact structure posterior. The DAG samples can then be used to construct estimators for the posterior of any feature. We theoretically prove good properties of our estimators and empirically show that our estimators considerably outperform the estimators from the previous state-of-the-art methods.
Chalmers University of Technology（查尔姆斯理工大学）；AstraZeneca AB（阿斯利康公司）
We study the problem of performing automated experiment design for drug screening through Bayesian inference and optimisation. In particular, we compare and contrast the behaviour of linear-Gaussian models and Gaussian processes, when used in conjunction with upper confidence bound algorithms, Thompson sampling, or bounded horizon tree search. We show that non-myopic sophisticated exploration techniques using sparse tree search have a distinct advantage over methods such as Thompson sampling or upper confidence bounds in this setting. We demonstrate the significant superiority of the approach …
Microsoft Research（微软研究院）；University of Sydney（悉尼大学）
We provide a method for approximating Bayesian inference using rejection sampling. We not only make the process efficient, but also dramatically reduce the memory required relative to conventional methods by combining rejection sampling with particle filtering. We also provide an approximate form of rejection sampling that makes rejection filtering tractable in cases where exact rejection sampling is not efficient. Finally, we present several numerical examples of rejection filtering that show its ability to track time dependent parameters in online settings and also benchmark its performance …
University of Minnesota（明尼苏达大学）；School of Public Health（公共卫生学院）；Division of Biostatistics（生物统计学部）
Distance weighted discrimination (DWD) is a linear discrimination method that is particularly well-suited for classification tasks with high-dimensional data. The DWD coefficients minimize an intuitive objective function, which can solved very efficiently using state-of-the-art optimization techniques. However, DWD has not yet been cast into a model-based framework for statistical inference. In this article we show that DWD identifies the mode of a proper Bayesian posterior distribution, that results from a particular link function for the class probabilities and a shrinkage-inducing proper pr…
The R package BiDAG implements Markov chain Monte Carlo (MCMC) methods for structure learning and sampling of Bayesian networks. The package includes tools to search for a maximum a posteriori (MAP) graph and to sample graphs from the posterior distribution given the data. A new hybrid approach to structure learning enables inference in large graphs. In the first step, we define a reduced search space by means of the PC algorithm or based on prior knowledge. In the second step, an iterative order MCMC scheme proceeds to optimize within the restricted search space and estimate the MAP graph. Sa…
Complex network reconstruction is a hot topic in many fields. Currently, the most popular data-driven reconstruction framework is based on lasso. However, it is found that, in the presence of noise, lasso loses efficiency for weighted networks. This paper builds a new framework to cope with this problem. The key idea is to employ a series of linear regression problems to model the relationship between network nodes, and then to use an efficient variational Bayesian algorithm to infer the unknown coefficients. The numerical experiments conducted on both synthetic and real data demonstrate that …
We design a new myopic strategy for a wide class of sequential design of experiment (DOE) problems, where the goal is to collect data in order to to fulfil a certain problem specific goal. Our approach, Myopic Posterior Sampling (MPS), is inspired by the classical posterior (Thompson) sampling algorithm for multi-armed bandits and leverages the flexibility of probabilistic programming and approximate Bayesian inference to address a broad set of problems. Empirically, this general-purpose strategy is competitive with more specialised methods in a wide array of DOE tasks, and more importantly, e…
University of Southern California（南加州大学）；University of California, San Diego（加州大学圣地亚哥分校）
The problem of adaptive sampling for estimating probability mass functions (pmf) uniformly well is considered. Performance of the sampling strategy is measured in terms of the worst-case mean squared error. A Bayesian variant of the existing upper confidence bound (UCB) based approaches is proposed. It is shown analytically that the performance of this Bayesian variant is no worse than the existing approaches. The posterior distribution on the pmfs in the Bayesian setting allows for a tighter computation of upper confidence bounds which leads to significant performance gains in practice. Using…
Dirichlet process mixture model (DPMM) is a popular Bayesian nonparametric model. In this paper, we apply this model to weighted data and then estimate the un-weighted distribution from the corresponding weighted distribution using the metropolis-Hastings algorithm. We then apply the DPMM with different kernels to simulated and real data sets. In particular, we work with lifetime data in the presence of censored data and then calculate estimated density and survival values.
Imperial College London（帝国理工学院）；King’s College London（伦敦国王学院）；University College London（伦敦大学学院）
We derive a family of loss functions to train models in the presence of sampling bias. Examples are when the prevalence of a pathology differs from its sampling rate in the training dataset, or when a machine learning practioner rebalances their training dataset. Sampling bias causes large discrepancies between model performance in the lab and in more realistic settings. It is omnipresent in medical imaging applications, yet is often overlooked at training time or addressed on an ad-hoc basis. Our approach is based on Bayesian risk minimization. For arbitrary likelihood models we derive the as…
Variants of Triplet networks are robust entities for learning a discriminative embedding subspace. There exist different triplet mining approaches for selecting the most suitable training triplets. Some of these mining methods rely on the extreme distances between instances, and some others make use of sampling. However, sampling from stochastic distributions of data rather than sampling merely from the existing embedding instances can provide more discriminative information. In this work, we sample triplets from distributions of data rather than from existing instances. We consider a multivar…
Department of Statistics（统计系）；INSPER；Chicago Booth（芝加哥布斯商学院）；University of Chicago（芝加哥大学）；Volgenau School of Engineering（沃尔格瑙工程学院）；George Mason University（乔治梅森大学）
We study Bayesian estimation of mixture models and argue in favor of fitting the marginal posterior distribution over component assignments directly, rather than Gibbs sampling from the joint posterior on components and parameters as is commonly done. Some previous authors have found the former approach to have slow mixing, but we show that, implemented correctly, it can achieve excellent performance. In particular, we describe a new Monte Carlo algorithm for sampling from the marginal posterior of a general integrable mixture that makes use of rejection-free sampling from the prior over compo…
We develop a weighted Bayesian Bootstrap (WBB) for machine learning and statistics. WBB provides uncertainty quantification by sampling from a high dimensional posterior distribution. WBB is computationally fast and scalable using only off-theshelf optimization software such as TensorFlow. We provide regularity conditions which apply to a wide range of machine learning and statistical models. We illustrate our methodology in regularized regression, trend filtering and deep learning. Finally, we conclude with directions for future research.
We study the problem of sampling from the power posterior distribution in Bayesian Gaussian mixture models, a robust version of the classical posterior. This power posterior is known to be non-log-concave and multi-modal, which leads to exponential mixing times for some standard MCMC algorithms. We introduce and study the Reflected Metropolis-Hastings Random Walk (RMRW) algorithm for sampling. For symmetric two-component Gaussian mixtures, we prove that its mixing time is bounded as $d^{1.5}(d + \Vert θ_{0} \Vert^2)^{4.5}$ as long as the sample size $n$ is of the order $d (d + \Vert θ_{0} \Ver…
We derive explicit Bayesian nonparametric analysis for a species sampling model with finitely many types of Gibbs form of type $α= -1$ recently introduced in Gnedin (2009). Our results complement existing analysis under Gibbs priors of type $α\in [0, 1)$ proposed in Lijoi et al. (2008). Calculations rely on a groups sequential construction of Gibbs partitions introduced in Cerquetti (2008).
The focus in this paper is Bayesian system identification based on noisy incomplete modal data where we can impose spatially-sparse stiffness changes when updating a structural model. To this end, based on a similar hierarchical sparse Bayesian learning model from our previous work, we propose two Gibbs sampling algorithms. The algorithms differ in their strategies to deal with the posterior uncertainty of the equation-error precision parameter, but both sample from the conditional posterior probability density functions (PDFs) for the structural stiffness parameters and system modal parameter…
Optimality results for two outstanding Bayesian estimation problems are given in this paper: the estimation of the sampling distribution for the squared total variation function and the estimation of the density for the $L^1$-squared loss function. The posterior predictive distribution provides the solution to these problems. Some examples are presented to illustrate it. The Bayesian estimation problem of a distribution function is also addressed. Consistency of the estimator of the density is proved.
Cluster sampling is common in survey practice, and the corresponding inference has been predominantly design-based. We develop a Bayesian framework for cluster sampling and account for the design effect in the outcome modeling. We consider a two-stage cluster sampling design where the clusters are first selected with probability proportional to cluster size, and then units are randomly sampled inside selected clusters. Challenges arise when the sizes of nonsampled cluster are unknown. We propose nonparametric and parametric Bayesian approaches for predicting the unknown cluster sizes, with thi…
The design of sampling set (DoS) for bandlimited graph signals (GS) has been extensively studied in recent years, but few of them exploit the benefits of the stochastic prior of GS. In this work, we introduce the optimization framework for Bayesian DoS of bandlimited GS. We also illustrate how the choice of different sampling sets affects the estimation error and how the prior knowledge influences the result of DoS compared with the non-Bayesian DoS by the aid of analyzing Gershgorin discs of error metric matrix. Finally, based on our analysis, we propose a heuristic algorithm for DoS to avoid…
In the case of informative sampling the sampling scheme explicitly or implicitly depends on the response variable. As a result, the sample distribution of response variable can- not be used for making inference about the population. In this research I investigate the problem of informative sampling from the Bayesian perspective. Application of the Bayesian approach permits solving the problems, which arise due to complexity of the models, being used for handling informative sampling. The main objective of the re- search is to combine the elements of the classical sampling theory and Bayesian a…
Radial basis functions are a common mathematical tool used to construct a smooth interpolating function from a set of data points. A spatial prior based on thin-plate spline radial basis functions can be easily implemented resulting in a posterior that can be sampled directly using Monte Carlo integration, avoiding the computational burden and potential inefficiency of an Monte Carlo Markov Chain (MCMC) sampling scheme. The derivation of the prior and sampling scheme are demonstrated.
We present dynesty, a public, open-source, Python package to estimate Bayesian posteriors and evidences (marginal likelihoods) using Dynamic Nested Sampling. By adaptively allocating samples based on posterior structure, Dynamic Nested Sampling has the benefits of Markov Chain Monte Carlo algorithms that focus exclusively on posterior estimation while retaining Nested Sampling's ability to estimate evidences and sample from complex, multi-modal distributions. We provide an overview of Nested Sampling, its extension to Dynamic Nested Sampling, the algorithmic challenges involved, and the variou…
High throughput technologies have become the practice of choice for comparative studies in biomedical applications. Limited number of sample points due to sequencing cost or access to organisms of interest necessitates the development of efficient sample collections to maximize the power of downstream statistical analyses. We propose a method for sequentially choosing training samples under the Optimal Bayesian Classification framework. Specifically designed for RNA sequencing count data, the proposed method takes advantage of efficient Gibbs sampling procedure with closed-form updates. Our re…
We develop a new method to sample from posterior distributions in hierarchical models without using Markov chain Monte Carlo. This method, which is a variant of importance sampling ideas, is generally applicable to high-dimensional models involving large data sets. Samples are independent, so they can be collected in parallel, and we do not need to be concerned with issues like chain convergence and autocorrelation. Additionally, the method can be used to compute marginal likelihoods.
In this note, we shortly survey some recent approaches on the approximation of the Bayes factor used in Bayesian hypothesis testing and in Bayesian model choice. In particular, we reassess importance sampling, harmonic mean sampling, and nested sampling from a unified perspective.
