We present MESMOC+, an improved version of Max-value Entropy search for Multi-Objective Bayesian optimization with Constraints (MESMOC). MESMOC+ can be used to solve constrained multi-objective problems when the objectives and the constraints are expensive to evaluate. MESMOC+ works by minimizing the entropy of the solution of the optimization problem in function space, i.e., the Pareto frontier, to guide the search for the optimum. The cost of MESMOC+ is linear in the number of objectives and constraints. Furthermore, it is often significantly smaller than the cost of alternative methods based on minimizing the entropy of the Pareto set. The reason for this is that it is easier to approximate the required computations in MESMOC+. Moreover, MESMOC+'s acquisition function is expressed as the sum of one acquisition per each black-box (objective or constraint). Thus, it can be used in a decoupled evaluation setting in which one chooses not only the next input location to evaluate, but also which black-box to evaluate there. We compare MESMOC+ with related methods in synthetic and real optimization problems. These experiments show that the entropy estimation provided by MESMOC+ is more accurate than that of previous methods. This leads to better optimization results. MESMOC+ is also competitive with other information-based methods for constrained multi-objective Bayesian optimization, but it is significantly faster.
Lund University（隆德大学）；University of Freiburg（弗赖堡大学）；Bosch Center for Artificial Intelligence（博世人工智能中心）；Stanford University（斯坦福大学）；DBtune（DBtune公司）
Information-theoretic Bayesian optimization techniques have become popular for optimizing expensive-to-evaluate black-box functions due to their non-myopic qualities. Entropy Search and Predictive Entropy Search both consider the entropy over the optimum in the input space, while the recent Max-value Entropy Search considers the entropy over the optimal value in the output space. We propose Joint Entropy Search (JES), a novel information-theoretic acquisition function that considers an entirely new quantity, namely the entropy over the joint optimal probability density over both input and outp…
Osaka University（大阪大学）；Japan Fine Ceramics Center（日本精细陶瓷中心）；Nagoya Institute of Technology（名古屋工业大学）；National Institute for Material Science（国立材料科学研究所）
This paper studies an entropy-based multi-objective Bayesian optimization (MBO). The entropy search is successful approach to Bayesian optimization. However, for MBO, existing entropy-based methods ignore trade-off among objectives or introduce unreliable approximations. We propose a novel entropy-based MBO called Pareto-frontier entropy search (PFES) by considering the entropy of Pareto-frontier, which is an essential notion of the optimality of the multi-objective problem. Our entropy can incorporate the trade-off relation of the optimal values, and further, we derive an analytical formula w…
Bosch Center for Artificial Intelligence（博世人工智能中心）；ETH Zürich（苏黎世联邦理工学院）
We consider the problem of robust optimization within the well-established Bayesian optimization (BO) framework. While BO is intrinsically robust to noisy evaluations of the objective function, standard approaches do not consider the case of uncertainty about the input parameters. In this paper, we propose Noisy-Input Entropy Search (NES), a novel information-theoretic acquisition function that is designed to find robust optima for problems with both input and measurement noise. NES is based on the key insight that the robust objective in many cases can be modeled as a Gaussian process, howeve…
Bayesian optimization (BO) is a model-based approach to sequentially optimize expensive black-box functions, such as the validation error of a deep neural network with respect to its hyperparameters. In many real-world scenarios, the optimization is further subject to a priori unknown constraints. For example, training a deep network configuration may fail with an out-of-memory error when the model is too large. In this work, we focus on a general formulation of Gaussian process-based BO with continuous or binary constraints. We propose constrained Max-value Entropy Search (cMES), a novel info…
Entropy Search (ES) and Predictive Entropy Search (PES) are popular and empirically successful Bayesian Optimization techniques. Both rely on a compelling information-theoretic motivation, and maximize the information gained about the $\arg\max$ of the unknown function; yet, both are plagued by the expensive computation for estimating entropies. We propose a new criterion, Max-value Entropy Search (MES), that instead uses the information about the maximum function value. We show relations of MES to other Bayesian optimization methods, and establish a regret bound. We observe that MES maintains…
Bayesian Entropy Neural Networks for Physics-Aware Prediction
School for Engineering of Matter, Transport and Energy（物质、运输与能源工程学院）；Arizona State University（亚利桑那州立大学）；School of Computing and Augmented Intelligence（计算与增强智能学院）
University of British Columbia（不列颠哥伦比亚大学）；University of Oxford（牛津大学）；University of Cambridge（剑桥大学）；Canadian Institute for Advanced Research（加拿大高等研究院）
Bayesian optimization is a sample-efficient method for black-box global optimization. How- ever, the performance of a Bayesian optimization method very much depends on its exploration strategy, i.e. the choice of acquisition function, and it is not clear a priori which choice will result in superior performance. While portfolio methods provide an effective, principled way of combining a collection of acquisition functions, they are often based on measures of past performance which can be misleading. To address this issue, we introduce the Entropy Search Portfolio (ESP): a novel approach to por…
National University of Singapore（新加坡国立大学）；MIT（麻省理工学院）
Although the existing max-value entropy search (MES) is based on the widely celebrated notion of mutual information, its empirical performance can suffer due to two misconceptions whose implications on the exploration-exploitation trade-off are investigated in this paper. These issues are essential in the development of future acquisition functions and the improvement of the existing ones as they encourage an accurate measure of the mutual information such as the rectified MES (RMES) acquisition function we develop in this work. Unlike the evaluation of MES, we derive a closed-form probability…
Robust Entropy Search for Safe Efficient Bayesian Optimization
Fraunhofer Institute for Intelligent Analysis and Information Systems IAIS（弗劳恩霍夫智能分析与信息系统研究所）；Federal Institute for Materials Research and Testing BAM（联邦材料研究与测试研究所）；University of Applied Sciences Bonn-Rhein-Sieg（波恩-莱茵-锡格应用科学大学）；Fraunhofer Institute for Machine Tools and Forming Technology IWU（弗劳恩霍夫机床与成形技术研究所）；TUD Dresden University of Technology（德累斯顿工业大学）；Institute of Mechatronic Engineering（机电工程研究所）
Center for Perceptual Systems（感知系统中心）；University of Texas at Austin（德克萨斯大学奥斯汀分校）
The ultimate goal of optimization is to find the minimizer of a target function.However, typical criteria for active optimization often ignore the uncertainty about the minimizer. We propose a novel criterion for global optimization and an associated sequential active learning strategy using Gaussian processes.Our criterion is the reduction of uncertainty in the posterior distribution of the function minimizer. It can also flexibly incorporate multiple global minimizers. We implement a tractable approximation of the criterion and demonstrate that it obtains the global minimizer accurately comp…
Gifu University（岐阜大学）；Nagoya Institute of Technology（名古屋工业大学）；Nagoya University（名古屋大学）；Japan Science and Technology Agency（日本科学技术振兴机构）；National Institute for Material Science（国立材料科学研究所）；RIKEN Center for Advanced Intelligence Project（理化学研究所先进智能项目中心）
In a standard setting of Bayesian optimization (BO), the objective function evaluation is assumed to be highly expensive. Multi-fidelity Bayesian optimization (MFBO) accelerates BO by incorporating lower fidelity observations available with a lower sampling cost. In this paper, we focus on the information-based approach, which is a popular and empirically successful approach in BO. For MFBO, however, existing information-based methods are plagued by difficulty in estimating the information gain. We propose an approach based on max-value entropy search (MES), which greatly facilitates computati…
Local Entropy Search over Descent Sequences for Bayesian Optimization
Institute for Data Science in Mechanical Engineering, RWTH Aachen University, Germany（机械工程数据科学研究所，亚琛工业大学，德国）；Learning Systems and Robotics Lab, Technical University of Munich, Germany（学习系统与机器人实验室，慕尼黑技术大学，德国）
Many real-world problems can be phrased as a multi-objective optimization problem, where the goal is to identify the best set of compromises between the competing objectives. Multi-objective Bayesian optimization (BO) is a sample efficient strategy that can be deployed to solve these vector-valued optimization problems where access is limited to a number of noisy objective function evaluations. In this paper, we propose a novel information-theoretic acquisition function for BO called Joint Entropy Search (JES), which considers the joint information gain for the optimal set of inputs and output…
We propose a novel information-theoretic approach for Bayesian optimization called Predictive Entropy Search (PES). At each iteration, PES selects the next evaluation point that maximizes the expected information gained with respect to the global maximum. PES codifies this intractable acquisition function in terms of the expected reduction in the differential entropy of the predictive distribution. This reformulation allows PES to obtain approximations that are both more accurate and efficient than other alternatives such as Entropy Search (ES). Furthermore, PES can easily perform a fully Baye…
BMW Group（宝马集团）；Alpen-Adria-University Klagenfurt（克拉根福阿尔卑斯-亚德里亚大学）
The 3D modelling of indoor environments and the generation of process simulations play an important role in factory and assembly planning. In brownfield planning cases existing data are often outdated and incomplete especially for older plants, which were mostly planned in 2D. Thus, current environment models cannot be generated directly on the basis of existing data and a holistic approach on how to build such a factory model in a highly automated fashion is mostly non-existent. Major steps in generating an environment model in a production plant include data collection and pre-processing, ob…
University of Massachusetts Amherst（马萨诸塞大学阿默斯特分校）；US Army Research Laboratory（美国陆军研究实验室）
In this paper, we present a general framework for distilling expectations with respect to the Bayesian posterior distribution of a deep neural network classifier, extending prior work on the Bayesian Dark Knowledge framework. The proposed framework takes as input "teacher" and student model architectures and a general posterior expectation of interest. The distillation method performs an online compression of the selected posterior expectation using iteratively generated Monte Carlo samples. We focus on the posterior predictive distribution and expected entropy as distillation targets. We inve…
Unknown constraints arise in many types of expensive black-box optimization problems. Several methods have been proposed recently for performing Bayesian optimization with constraints, based on the expected improvement (EI) heuristic. However, EI can lead to pathologies when used with constraints. For example, in the case of decoupled constraints---i.e., when one can independently evaluate the objective or the constraints---EI can encounter a pathology that prevents exploration. Additionally, computing EI requires a current best solution, which may not exist if none of the data collected so fa…
This work presents PESMOC, Predictive Entropy Search for Multi-objective Bayesian Optimization with Constraints, an information-based strategy for the simultaneous optimization of multiple expensive-to-evaluate black-box functions under the presence of several constraints. PESMOC can hence be used to solve a wide range of optimization problems. Iteratively, PESMOC chooses an input location on which to evaluate the objective functions and the constraints so as to maximally reduce the entropy of the Pareto set of the corresponding optimization problem. The constraints considered in PESMOC are as…
We present Parallel Feasible Pareto Frontier Entropy Search ($\{\text{PF}\}^2$ES) -- a novel information-theoretic acquisition function for multi-objective Bayesian optimization supporting unknown constraints and batch query. Due to the complexity of characterizing the mutual information between candidate evaluations and (feasible) Pareto frontiers, existing approaches must either employ crude approximations that significantly hamper their performance or rely on expensive inference schemes that substantially increase the optimization's computational overhead. By instead using a variational low…
We consider the problem of constrained multi-objective blackbox optimization using expensive function evaluations, where the goal is to approximate the true Pareto set of solutions satisfying a set of constraints while minimizing the number of function evaluations. For example, in aviation power system design applications, we need to find the designs that trade-off total energy and the mass while satisfying specific thresholds for motor temperature and voltage of cells. This optimization requires performing expensive computational simulations to evaluate designs. In this paper, we propose a ne…
We present PESMO, a Bayesian method for identifying the Pareto set of multi-objective optimization problems, when the functions are expensive to evaluate. The central idea of PESMO is to choose evaluation points so as to maximally reduce the entropy of the posterior distribution over the Pareto set. Critically, the PESMO multi-objective acquisition function can be decomposed as a sum of objective-specific acquisition functions, which enables the algorithm to be used in \emph{decoupled} scenarios in which the objectives can be evaluated separately and perhaps with different costs. This decoupli…
Universität Bremen（不来梅大学）；DFKI GmbH（德国人工智能研究中心有限公司）
Contextual policy search allows adapting robotic movement primitives to different situations. For instance, a locomotion primitive might be adapted to different terrain inclinations or desired walking speeds. Such an adaptation is often achievable by modifying a small number of hyperparameters. However, learning, when performed on real robotic systems, is typically restricted to a small number of trials. Bayesian optimization has recently been proposed as a sample-efficient means for contextual policy search that is well suited under these conditions. In this work, we extend entropy search, a …
Works, briefly surveyed here, are concerned with two basic methods: Maximum Probability and Bayesian Maximum Probability; as well as with their asymptotic instances: Relative Entropy Maximization and Maximum Non-parametric Likelihood. Parametric and empirical extensions of the latter methods - Empirical Maximum Maximum Entropy and Empirical Likelihood - are also mentioned. The methods are viewed as tools for solving certain ill-posed inverse problems, called Pi-problem, Phi-problem, respectively. Within the two classes of problems, probabilistic justification and interpretation of the respecti…
We study a parametric estimation problem related to moment condition models. As an alternative to the generalized empirical likelihood (GEL) and the generalized method of moments (GMM), a Bayesian approach to the problem can be adopted, extending the MEM procedure to parametric moment conditions. We show in particular that a large number of GEL estimators can be interpreted as a maximum entropy solution. Moreover, we provide a more general field of applications by proving the method to be robust to approximate moment conditions.
National University of Singapore（新加坡国立大学）；Massachusetts Institute of Technology（麻省理工学院）
Information-based Bayesian optimization (BO) algorithms have achieved state-of-the-art performance in optimizing a black-box objective function. However, they usually require several approximations or simplifying assumptions (without clearly understanding their effects on the BO performance) and/or their generalization to batch BO is computationally unwieldy, especially with an increasing batch size. To alleviate these issues, this paper presents a novel trusted-maximizers entropy search (TES) acquisition function: It measures how much an input query contributes to the information gain on the …
This paper modifies Jaynes's axioms of plausible reasoning and derives the minimum relative entropy principle, Bayes's rule, as well as maximum likelihood from first principles. The new axioms, which I call the Optimum Information Principle, is applicable whenever the decision maker is given the data and the relevant background information. These axioms provide an answer to the question "why maximize entropy when faced with incomplete information?"
We develop parallel predictive entropy search (PPES), a novel algorithm for Bayesian optimization of expensive black-box objective functions. At each iteration, PPES aims to select a batch of points which will maximize the information gain about the global maximizer of the objective. Well known strategies exist for suggesting a single evaluation point based on previous observations, while far fewer are known for selecting batches of points to evaluate in parallel. The few batch selection schemes that have been studied all resort to greedy methods to compute an optimal batch. To the best of our…
Real-world problems often involve the optimization of several objectives under multiple constraints. An example is the hyper-parameter tuning problem of machine learning algorithms. In particular, the minimization of the estimation of the generalization error of a deep neural network and at the same time the minimization of its prediction time. We may also consider as a constraint that the deep neural network must be implemented in a chip with an area below some size. Here, both the objectives and the constraint are black boxes, i.e., functions whose analytical expressions are unknown and are …
Istituto Dalle Molle di studi sull’Intelligenza Artificiale (IDSIA)（达莱莫勒人工智能研究所）
For decomposable score-based structure learning of Bayesian networks, existing approaches first compute a collection of candidate parent sets for each variable and then optimize over this collection by choosing one parent set for each variable without creating directed cycles while maximizing the total score. We target the task of constructing the collection of candidate parent sets when the score of choice is the Bayesian Information Criterion (BIC). We provide new non-trivial results that can be used to prune the search space of candidate parent sets of each node. We analyze how these new re…
Pohang University of Science and Technology（浦项科技大学）；BARO AI
We propose a practical Bayesian optimization method using Gaussian process regression, of which the marginal likelihood is maximized where the number of model selection steps is guided by a pre-defined threshold. Since Bayesian optimization consumes a large portion of its execution time in finding the optimal free parameters for Gaussian process regression, our simple, but straightforward method is able to mitigate the time complexity and speed up the overall Bayesian optimization procedure. Finally, the experimental results show that our method is effective to reduce the execution time in mos…
University of Alberta（阿尔伯塔大学）；University of Waterloo（滑铁卢大学）
We consider the problem of learning Bayesian network classifiers that maximize the marginover a set of classification variables. We find that this problem is harder for Bayesian networks than for undirected graphical models like maximum margin Markov networks. The main difficulty is that the parameters in a Bayesian network must satisfy additional normalization constraints that an undirected graphical model need not respect. These additional constraints complicate the optimization task. Nevertheless, we derive an effective training algorithm that solves the maximum margin training problem for …
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…
Estimating the entropy rate of discrete time series is a challenging problem with important applications in numerous areas including neuroscience, genomics, image processing and natural language processing. A number of approaches have been developed for this task, typically based either on universal data compression algorithms, or on statistical estimators of the underlying process distribution. In this work, we propose a fully-Bayesian approach for entropy estimation. Building on the recently introduced Bayesian Context Trees (BCT) framework for modelling discrete time series as variable-memo…
Markov chains are a natural and well understood tool for describing one-dimensional patterns in time or space. We show how to infer $k$-th order Markov chains, for arbitrary $k$, from finite data by applying Bayesian methods to both parameter estimation and model-order selection. Extending existing results for multinomial models of discrete data, we connect inference to statistical mechanics through information-theoretic (type theory) techniques. We establish a direct relationship between Bayesian evidence and the partition function which allows for straightforward calculation of the expectati…
This paper addresses the estimation of parameters of a Bayesian network from incomplete data. The task is usually tackled by running the Expectation-Maximization (EM) algorithm several times in order to obtain a high log-likelihood estimate. We argue that choosing the maximum log-likelihood estimate (as well as the maximum penalized log-likelihood and the maximum a posteriori estimate) has severe drawbacks, being affected both by overfitting and model uncertainty. Two ideas are discussed to overcome these issues: a maximum entropy approach and a Bayesian model averaging approach. Both ideas ca…
Gradient Dynamics of Attention: How Cross-Entropy Sculpts Bayesian Manifolds
Columbia University（哥伦比亚大学）；Columbia University School of Professional Studies（哥伦比亚大学专业研究学院）；Department of Statistics（统计学系）；Columbia University Department of Computer Science（哥伦比亚大学计算机科学系）
Bayesian optimization (BO) is a popular method for efficiently inferring optima of an expensive black-box function via a sequence of queries. Existing information-theoretic BO procedures aim to make queries that most reduce the uncertainty about optima, where the uncertainty is captured by Shannon entropy. However, an optimal measure of uncertainty would, ideally, factor in how we intend to use the inferred quantity in some downstream procedure. In this paper, we instead consider a generalization of Shannon entropy from work in statistical decision theory (DeGroot 1962, Rao 1984), which contai…
Centrum Wiskunde & Informatica（荷兰数学与计算机科学中心）；Leiden University（莱顿大学）；University of Victoria（维多利亚大学）
We present a novel notion of complexity that interpolates between and generalizes some classic existing complexity notions in learning theory: for estimators like empirical risk minimization (ERM) with arbitrary bounded losses, it is upper bounded in terms of data-independent Rademacher complexity; for generalized Bayesian estimators, it is upper bounded by the data-dependent information complexity (also known as stochastic or PAC-Bayesian, $\mathrm{KL}(\text{posterior} \operatorname{\|} \text{prior})$ complexity. For (penalized) ERM, the new complexity reduces to (generalized) normalized maxi…
A classic approach for learning Bayesian networks from data is to identify a maximum a posteriori (MAP) network structure. In the case of discrete Bayesian networks, MAP networks are selected by maximising one of several possible Bayesian Dirichlet (BD) scores; the most famous is the Bayesian Dirichlet equivalent uniform (BDeu) score from Heckerman et al (1995). The key properties of BDeu arise from its uniform prior over the parameters of each local distribution in the network, which makes structure learning computationally efficient; it does not require the elicitation of prior knowledge fro…
We study the multi-agent Bayesian optimization (BO) problem, where multiple agents maximize a black-box function via iterative queries. We focus on Entropy Search (ES), a sample-efficient BO algorithm that selects queries to maximize the mutual information about the maximum of the black-box function. One of the main challenges of ES is that calculating the mutual information requires computationally-costly approximation techniques. For multi-agent BO problems, the computational cost of ES is exponential in the number of agents. To address this challenge, we propose the Gaussian Max-value Entro…
We propose a modification of the improved cross entropy (iCE) method to enhance its performance for network reliability assessment. The iCE method performs a transition from the nominal density to the optimal importance sampling (IS) density via a parametric distribution model whose cross entropy with the optimal IS is minimized. The efficiency and accuracy of the iCE method are largely influenced by the choice of the parametric model. In the context of reliability of systems with independent multi-state components, the obvious choice of the parametric family is the categorical distribution. W…
In this paper, we present a novel and general framework called {\it Maximum Entropy Discrimination Markov Networks} (MaxEnDNet), which integrates the max-margin structured learning and Bayesian-style estimation and combines and extends their merits. Major innovations of this model include: 1) It generalizes the extant Markov network prediction rule based on a point estimator of weights to a Bayesian-style estimator that integrates over a learned distribution of the weights. 2) It extends the conventional max-entropy discrimination learning of classification rule to a new structural max-entropy…
This article reviews how organisms learn and recognize the world through the dynamics of neural networks from the perspective of Bayesian inference, and introduces a view on how such dynamics is described by the laws for the entropy of neural activity, a paradigm that we call thermodynamics of the Bayesian brain. The Bayesian brain hypothesis sees the stimulus-evoked activity of neurons as an act of constructing the Bayesian posterior distribution based on the generative model of the external world that an organism possesses. A closer look at the stimulus-evoked activity at early sensory corti…
