Bayesian optimization has emerged at the forefront of expensive black-box optimization due to its data efficiency. Recent years have witnessed a proliferation of studies on the development of new Bayesian optimization algorithms and their applications. Hence, this paper attempts to provide a comprehensive and updated survey of recent advances in Bayesian optimization and identify interesting open problems. We categorize the existing work on Bayesian optimization into nine main groups according to the motivations and focus of the proposed algorithms. For each category, we present the main advances with respect to the construction of surrogate models and adaptation of the acquisition functions. Finally, we discuss the open questions and suggest promising future research directions, in particular with regard to heterogeneity, privacy preservation, and fairness in distributed and federated optimization systems.
We consider derivative-free black-box global optimization of expensive noisy functions, when most of the randomness in the objective is produced by a few influential scalar random inputs. We present a new Bayesian global optimization algorithm, called Stratified Bayesian Optimization (SBO), which uses this strong dependence to improve performance. Our algorithm is similar in spirit to stratification, a technique from simulation, which uses strong dependence on a categorical representation of the random input to reduce variance. We demonstrate in numerical experiments that SBO outperforms state…
Bayesian optimization is normally performed within fixed variable bounds. In cases like hyperparameter tuning for machine learning algorithms, setting the variable bounds is not trivial. It is hard to guarantee that any fixed bounds will include the true global optimum. We propose a Bayesian optimization approach that only needs to specify an initial search space that does not necessarily include the global optimum, and expands the search space when necessary. However, over-exploration may occur during the search space expansion. Our method can adaptively balance exploration and exploitation i…
BayesOpt is a library with state-of-the-art Bayesian optimization methods to solve nonlinear optimization, stochastic bandits or sequential experimental design problems. Bayesian optimization is sample efficient by building a posterior distribution to capture the evidence and prior knowledge for the target function. Built in standard C++, the library is extremely efficient while being portable and flexible. It includes a common interface for C, C++, Python, Matlab and Octave.
Netherlands eScience Center（荷兰电子科学中心）；University of Amsterdam（阿姆斯特丹大学）
Finding optimal parameter configurations for tunable GPU kernels is a non-trivial exercise for large search spaces, even when automated. This poses an optimization task on a non-convex search space, using an expensive to evaluate function with unknown derivative. These characteristics make a good candidate for Bayesian Optimization, which has not been applied to this problem before. However, the application of Bayesian Optimization to this problem is challenging. We demonstrate how to deal with the rough, discrete, constrained search spaces, containing invalid configurations. We introduce a no…
Bayesian optimization provides sample-efficient global optimization for a broad range of applications, including automatic machine learning, engineering, physics, and experimental design. We introduce BoTorch, a modern programming framework for Bayesian optimization that combines Monte-Carlo (MC) acquisition functions, a novel sample average approximation optimization approach, auto-differentiation, and variance reduction techniques. BoTorch's modular design facilitates flexible specification and optimization of probabilistic models written in PyTorch, simplifying implementation of new acquisi…
We present new multi-test Bayesian optimization models and algorithms for use in large scale material screening applications. Our screening problems are designed around two tests, one expensive and one cheap. This paper differs from other recent work on multi-test Bayesian optimization through use of a flexible model that allows for complex, non-linear relationships between the cheap and expensive test scores. This additional modeling flexibility is essential in the material screening applications which we describe. We demonstrate the power of our new algorithms on a family of synthetic toy pr…
Instituto de Investigacion en Ingenieria de Aragon（阿拉贡工程研究院）；University of Zaragoza（萨拉戈萨大学）；Centro Universitario de la Defensa（国防大学中心）
Bayesian optimization has become a popular method for high-throughput computing, like the design of computer experiments or hyperparameter tuning of expensive models, where sample efficiency is mandatory. In these applications, distributed and scalable architectures are a necessity. However, Bayesian optimization is mostly sequential. Even parallel variants require certain computations between samples, limiting the parallelization bandwidth. Thompson sampling has been previously applied for distributed Bayesian optimization. But, when compared with other acquisition functions in the sequential…
University of Notre Dame（圣母大学）；University of Glasgow（格拉斯哥大学）
We propose an extrinsic Bayesian optimization (eBO) framework for general optimization problems on manifolds. Bayesian optimization algorithms build a surrogate of the objective function by employing Gaussian processes and quantify the uncertainty in that surrogate by deriving an acquisition function. This acquisition function represents the probability of improvement based on the kernel of the Gaussian process, which guides the search in the optimization process. The critical challenge for designing Bayesian optimization algorithms on manifolds lies in the difficulty of constructing valid cov…
This paper presents a Bayesian optimization method with exponential convergence without the need of auxiliary optimization and without the delta-cover sampling. Most Bayesian optimization methods require auxiliary optimization: an additional non-convex global optimization problem, which can be time-consuming and hard to implement in practice. Also, the existing Bayesian optimization method with exponential convergence requires access to the delta-cover sampling, which was considered to be impractical. Our approach eliminates both requirements and achieves an exponential convergence rate.
Bayesian optimization has shown to be a fundamental global optimization algorithm in many applications: ranging from automatic machine learning, robotics, reinforcement learning, experimental design, simulations, etc. The most popular and effective Bayesian optimization relies on a surrogate model in the form of a Gaussian process due to its flexibility to represent a prior over function. However, many algorithms and setups relies on the stationarity assumption of the Gaussian process. In this paper, we present a novel nonstationary strategy for Bayesian optimization that is able to outperform…
Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gau…
Shanghai Jiao Tong University（上海交通大学）；University of Birmingham（伯明翰大学）
Global optimization finds applications in a wide range of real world problems. The multi-start methods are a popular class of global optimization techniques, which are based on the ideas of conducting local searches at multiple starting points. In this work we propose a new multi-start algorithm where the starting points are determined in a Bayesian optimization framework. Specifically, the method can be understood as to construct a new function by conducting local searches of the original objective function, where the new function attains the same global optima as the original one. Bayesian o…
Iowa State University（爱荷华州立大学）；University of Kentucky（肯塔基大学）
PARyOpt is a python based implementation of the Bayesian optimization routine designed for remote and asynchronous function evaluations. Bayesian optimization is especially attractive for computational optimization due to its low cost function footprint as well as the ability to account for uncertainties in data. A key challenge to efficiently deploy any optimization strategy on distributed computing systems is the synchronization step, where data from multiple function calls is assimilated to identify the next campaign of function calls. Bayesian optimization provides an elegant approach to o…
Bayesian optimization methods allocate limited sampling budgets to maximize expensive-to-evaluate functions. One-step-lookahead policies are often used, but computing optimal multi-step-lookahead policies remains a challenge. We consider a specialized Bayesian optimization problem: finding the superlevel set of an expensive one-dimensional function, with a Markov process prior. We compute the Bayes-optimal sampling policy efficiently, and characterize the suboptimality of one-step lookahead. Our numerical experiments demonstrate that the one-step lookahead policy is close to optimal in this pr…
We consider Bayesian optimization of expensive-to-evaluate experiments that generate vector-valued outcomes over which a decision-maker (DM) has preferences. These preferences are encoded by a utility function that is not known in closed form but can be estimated by asking the DM to express preferences over pairs of outcome vectors. To address this problem, we develop Bayesian optimization with preference exploration, a novel framework that alternates between interactive real-time preference learning with the DM via pairwise comparisons between outcomes, and Bayesian optimization with a learne…
Imperial College London（帝国理工学院）；University College London（伦敦大学学院）；Norwegian University of Science and Technology（挪威科技大学）；Radix Engenharia e Software（Radix工程与软件公司）；Universidade de São Paulo（圣保罗大学）
This paper investigates a new class of modifier-adaptation schemes to overcome plant-model mismatch in real-time optimization of uncertain processes. The main contribution lies in the integration of concepts from the areas of Bayesian optimization and derivative-free optimization. The proposed schemes embed a physical model and rely on trust-region ideas to minimize risk during the exploration, while employing Gaussian process regression to capture the plant-model mismatch in a non-parametric way and drive the exploration by means of acquisition functions. The benefits of using an acquisition …
Bayesian optimization is an elegant solution to the hyperparameter optimization problem in machine learning. Building a reliable and robust Bayesian optimization service requires careful testing methodology and sound statistical analysis. In this talk we will outline our development of an evaluation framework to rigorously test and measure the impact of changes to the SigOpt optimization service. We present an overview of our evaluation system and discuss how this framework empowers our research engineers to confidently and quickly make changes to our core optimization engine
Kobe Steel, Ltd.（神户制钢所）；The Institute of Statistical Mathematics（统计数理研究所）；RIKEN AIP（理化学研究所AIP）
Bayesian optimization is an effective method to efficiently optimize unknown objective functions with high evaluation costs. Traditional Bayesian optimization algorithms select one point per iteration for single objective function, whereas in recent years, Bayesian optimization for multi-objective optimization or multi-point search per iteration have been proposed. However, Bayesian optimization that can deal with them at the same time in non-heuristic way is not known at present. We propose a Bayesian optimization algorithm that can deal with multi-objective optimization and multi-point searc…
The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal hyper-parameters during an iterative sequential process. However, most of the Bayesian Optimization algorithms are designed to select models for effectiveness only and ignore the important issue of model training efficiency. Given that both model effectiveness and training time are important for real-world applications, models selected for effectiveness may no…
Department of Engineering Science, University of Oxford（牛津大学工程科学系）；Oxford-Man Institute of Quantitative Finance（牛津曼量化金融研究所）
We develop the first Bayesian Optimization algorithm, BLOSSOM, which selects between multiple alternative acquisition functions and traditional local optimization at each step. This is combined with a novel stopping condition based on expected regret. This pairing allows us to obtain the best characteristics of both local and Bayesian optimization, making efficient use of function evaluations while yielding superior convergence to the global minimum on a selection of optimization problems, and also halting optimization once a principled and intuitive stopping condition has been fulfilled.
We describe a method for Bayesian optimization by which one may incorporate data from multiple systems whose quantitative interrelationships are unknown a priori. All general (nonreal-valued) features of the systems are associated with continuous latent variables that enter as inputs into a single metamodel that simultaneously learns the response surfaces of all of the systems. Bayesian inference is used to determine appropriate beliefs regarding the latent variables. We explain how the resulting probabilistic metamodel may be used for Bayesian optimization tasks and demonstrate its implementa…
Center for Theoretical Neuroscience（理论神经科学中心）；Columbia University（哥伦比亚大学）
Bayesian optimization has emerged as a strong candidate tool for global optimization of functions with expensive evaluation costs. However, due to the dynamic nature of research in Bayesian approaches, and the evolution of computing technology, using Bayesian optimization in a parallel computing environment remains a challenge for the non-expert. In this report, I review the state-of-the-art in parallel and scalable Bayesian optimization methods. In addition, I propose practical ways to avoid a few of the pitfalls of Bayesian optimization, such as oversampling of edge parameters and over-explo…
We present two algorithms for Bayesian optimization in the batch feedback setting, based on Gaussian process upper confidence bound and Thompson sampling approaches, along with frequentist regret guarantees and numerical results.
Bayesian Optimization has become the reference method for the global optimization of black box, expensive and possibly noisy functions. Bayesian Op-timization learns a probabilistic model about the objective function, usually a Gaussian Process, and builds, depending on its mean and variance, an acquisition function whose optimizer yields the new evaluation point, leading to update the probabilistic surrogate model. Despite its sample efficiency, Bayesian Optimiza-tion does not scale well with the dimensions of the problem. The optimization of the acquisition function has received less attenti…
University of Milano-Bicocca（米兰比可卡大学）；OAKS srl（OAKS有限责任公司）
There is a consensus that focusing only on accuracy in searching for optimal machine learning models amplifies biases contained in the data, leading to unfair predictions and decision supports. Recently, multi-objective hyperparameter optimization has been proposed to search for machine learning models which offer equally Pareto-efficient trade-offs between accuracy and fairness. Although these approaches proved to be more versatile than fairness-aware machine learning algorithms -- which optimize accuracy constrained to some threshold on fairness -- they could drastically increase the energy …
The aim of black-box optimization is to optimize an objective function within the constraints of a given evaluation budget. In this problem, it is generally assumed that the computational cost for evaluating a point is large; thus, it is important to search efficiently with as low budget as possible. Bayesian optimization is an efficient method for black-box optimization and provides exploration-exploitation trade-off by constructing a surrogate model that considers uncertainty of the objective function. However, because Bayesian optimization should construct the surrogate model for the entire…
At present, high-dimensional global optimization problems with time-series models have received much attention from engineering fields. Since it was proposed, Bayesian optimization has quickly become a popular and promising approach for solving global optimization problems. However, the standard Bayesian optimization algorithm is insufficient to solving the global optimal solution when the model is high-dimensional. Hence, this paper presents a novel high dimensional Bayesian optimization algorithm by considering dimension reduction and different dimension fill-in strategies. Most existing lit…
University of Freiburg（弗赖堡大学）；Bosch Center for Artificial Intelligence（博世人工智能中心）
Hyperparameter optimization and neural architecture search can become prohibitively expensive for regular black-box Bayesian optimization because the training and evaluation of a single model can easily take several hours. To overcome this, we introduce a comprehensive tool suite for effective multi-fidelity Bayesian optimization and the analysis of its runs. The suite, written in Python, provides a simple way to specify complex design spaces, a robust and efficient combination of Bayesian optimization and HyperBand, and a comprehensive analysis of the optimization process and its outcomes.
The engineering of machine learning systems is still a nascent field; relying on a seemingly daunting collection of quickly evolving tools and best practices. It is our hope that this guidebook will serve as a useful resource for machine learning practitioners looking to take advantage of Bayesian optimization techniques. We outline four example machine learning problems that can be solved using open source machine learning libraries, and highlight the benefits of using Bayesian optimization in the context of these common machine learning applications.
ONERA（法国国家航空航天研究中心）；Université de Toulouse（图卢兹大学）；ISAE-SUPAERO（法国国立高等航空航天学院）
Bayesian optimization methods have been successfully applied to black box optimization problems that are expensive to evaluate. In this paper, we adapt the so-called super effcient global optimization algorithm to solve more accurately mixed constrained problems. The proposed approach handles constraints by means of upper trust bound, the latter encourages exploration of the feasible domain by combining the mean prediction and the associated uncertainty function given by the Gaussian processes. On top of that, a refinement procedure, based on a learning rate criterion, is introduced to enhance…
Cornell University（康奈尔大学）；University of Arizona（亚利桑那大学）
Bayesian optimization has been successful at global optimization of expensive-to-evaluate multimodal objective functions. However, unlike most optimization methods, Bayesian optimization typically does not use derivative information. In this paper we show how Bayesian optimization can exploit derivative information to decrease the number of objective function evaluations required for good performance. In particular, we develop a novel Bayesian optimization algorithm, the derivative-enabled knowledge-gradient (dKG), for which we show one-step Bayes-optimality, asymptotic consistency, and greate…
Finding an optimal parameter of a black-box function is important for searching stable material structures and finding optimal neural network structures, and Bayesian optimization algorithms are widely used for the purpose. However, most of existing Bayesian optimization algorithms can only handle vector data and cannot handle complex structured data. In this paper, we propose the topological Bayesian optimization, which can efficiently find an optimal solution from structured data using \emph{topological information}. More specifically, in order to apply Bayesian optimization to structured da…
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…
School of Industrial and Systems Engineering, Georgia Institute of Technology（佐治亚理工学院工业与系统工程学院）；School of Operations Research and Information Engineering, Cornell University（康奈尔大学运筹学与信息工程学院）
We consider Bayesian optimization of objective functions of the form $ρ[ F(x, W) ]$, where $F$ is a black-box expensive-to-evaluate function and $ρ$ denotes either the VaR or CVaR risk measure, computed with respect to the randomness induced by the environmental random variable $W$. Such problems arise in decision making under uncertainty, such as in portfolio optimization and robust systems design. We propose a family of novel Bayesian optimization algorithms that exploit the structure of the objective function to substantially improve sampling efficiency. Instead of modeling the objective fu…
Empirical analysis serves as an important complement to theoretical analysis for studying practical Bayesian optimization. Often empirical insights expose strengths and weaknesses inaccessible to theoretical analysis. We define two metrics for comparing the performance of Bayesian optimization methods and propose a ranking mechanism for summarizing performance within various genres or strata of test functions. These test functions serve to mimic the complexity of hyperparameter optimization problems, the most prominent application of Bayesian optimization, but with a closed form which allows f…
Physical simulation-based optimization is a common task in science and engineering. Many such simulations produce image- or tensor-based outputs where the desired objective is a function of those outputs, and optimization is performed over a high-dimensional parameter space. We develop a Bayesian optimization method leveraging tensor-based Gaussian process surrogates and trust region Bayesian optimization to effectively model the image outputs and to efficiently optimize these types of simulations, including a radio-frequency tower configuration problem and an optical design problem.
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…
JetBrains Research（JetBrains研究院）；HSE University（高等经济大学）；Saint Petersburg State University（圣彼得堡国立大学）
Black-box optimization is one of the vital tasks in machine learning, since it approximates real-world conditions, in that we do not always know all the properties of a given system, up to knowing almost nothing but the results. This paper describes our approach to solving the black-box optimization challenge at NeurIPS 2020 through learning search space partition for local Bayesian optimization. We describe the task of the challenge as well as our algorithm for low budget optimization that we named \texttt{SPBOpt}. We optimize the hyper-parameters of our algorithm for the competition finals u…
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…
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 …
The multi-level, multi-disciplinary and multi-fidelity optimization framework developed at Bombardier Aviation has shown great results to explore efficient and competitive aircraft configurations. This optimization framework has been developed within the Isight software, the latter offers a set of ready-to-use optimizers. Unfortunately, the computational effort required by the Isight optimizers can be prohibitive with respect to the requirements of an industrial context. In this paper, a constrained Bayesian optimization optimizer, namely the super efficient global optimization with mixture of…
Hitachi, Ltd.（日立公司）；Research and Development Group（研发集团）
Bayesian optimization is a powerful tool to optimize a black-box function, the evaluation of which is time-consuming or costly. In this paper, we propose a new approach to Bayesian optimization called GP-MGC, which maximizes multiscale graph correlation with respect to the global maximum to determine the next query point. We present our evaluation of GP-MGC in applications involving both synthetic benchmark functions and real-world datasets and demonstrate that GP-MGC performs as well as or even better than state-of-the-art methods such as max-value entropy search and GP-UCB.
We propose MUMBO, the first high-performing yet computationally efficient acquisition function for multi-task Bayesian optimization. Here, the challenge is to perform efficient optimization by evaluating low-cost functions somehow related to our true target function. This is a broad class of problems including the popular task of multi-fidelity optimization. However, while information-theoretic acquisition functions are known to provide state-of-the-art Bayesian optimization, existing implementations for multi-task scenarios have prohibitive computational requirements. Previous acquisition fun…
Université Laval（拉瓦尔大学）；École de technologie supérieure（高等技术学院）
In this paper, we bridge the gap between hyperparameter optimization and ensemble learning by performing Bayesian optimization of an ensemble with regards to its hyperparameters. Our method consists in building a fixed-size ensemble, optimizing the configuration of one classifier of the ensemble at each iteration of the hyperparameter optimization algorithm, taking into consideration the interaction with the other models when evaluating potential performances. We also consider the case where the ensemble is to be reconstructed at the end of the hyperparameter optimization phase, through a gree…
We propose an algorithm for a family of optimization problems where the objective can be decomposed as a sum of functions with monotonicity properties. The motivating problem is optimization of hyperparameters of machine learning algorithms, where we argue that the objective, validation error, can be decomposed as monotonic functions of the hyperparameters. Our proposed algorithm adapts Bayesian optimization methods to incorporate the monotonicity constraints. We illustrate the advantages of exploiting monotonicity using illustrative examples and demonstrate the improvements in optimization ef…
We develop a framework for warm-starting Bayesian optimization, that reduces the solution time required to solve an optimization problem that is one in a sequence of related problems. This is useful when optimizing the output of a stochastic simulator that fails to provide derivative information, for which Bayesian optimization methods are well-suited. Solving sequences of related optimization problems arises when making several business decisions using one optimization model and input data collected over different time periods or markets. While many gradient-based methods can be warm started …
Beijing Institute of Technology（北京理工大学）；Tencent Inc.（腾讯公司）；Peking University（北京大学）；Mila - Québec AI Institute（米拉 - 魁北克人工智能研究所）
A wide spectrum of design and decision problems, including parameter tuning, A/B testing and drug design, intrinsically are instances of black-box optimization. Bayesian optimization (BO) is a powerful tool that models and optimizes such expensive "black-box" functions. However, at the beginning of optimization, vanilla Bayesian optimization methods often suffer from slow convergence issue due to inaccurate modeling based on few trials. To address this issue, researchers in the BO community propose to incorporate the spirit of transfer learning to accelerate optimization process, which could b…
Brigham Young University（杨百翰大学）；Harvard University（哈佛大学）
This paper introduces a probabilistic framework to estimate parameters of an acquisition function given observed human behavior that can be modeled as a collection of sample paths from a Bayesian optimization procedure. The methodology involves defining a likelihood on observed human behavior from an optimization task, where the likelihood is parameterized by a Bayesian optimization subroutine governed by an unknown acquisition function. This structure enables us to make inference on a subject's acquisition function while allowing their behavior to deviate around the solution to the Bayesian o…
University of Illinois at Urbana-Champaign（伊利诺伊大学厄巴纳-香槟分校）；University of California, Berkeley（加州大学伯克利分校）；Rice University（莱斯大学）
Bayesian coresets have emerged as a promising approach for implementing scalable Bayesian inference. The Bayesian coreset problem involves selecting a (weighted) subset of the data samples, such that the posterior inference using the selected subset closely approximates the posterior inference using the full dataset. This manuscript revisits Bayesian coresets through the lens of sparsity constrained optimization. Leveraging recent advances in accelerated optimization methods, we propose and analyze a novel algorithm for coreset selection. We provide explicit convergence rate guarantees and pre…
How should we intervene on an unknown structural equation model to maximize a downstream variable of interest? This setting, also known as causal Bayesian optimization (CBO), has important applications in medicine, ecology, and manufacturing. Standard Bayesian optimization algorithms fail to effectively leverage the underlying causal structure. Existing CBO approaches assume noiseless measurements and do not come with guarantees. We propose the model-based causal Bayesian optimization algorithm (MCBO) that learns a full system model instead of only modeling intervention-reward pairs. MCBO prop…
