Bayesian optimization (BO) is a popular method to optimize expensive black-box functions. It efficiently tunes machine learning algorithms under the implicit assumption that hyperparameter evaluations cost approximately the same. In reality, the cost of evaluating different hyperparameters, be it in terms of time, dollars or energy, can span several orders of magnitude of difference. While a number of heuristics have been proposed to make BO cost-aware, none of these have been proven to work robustly. In this work, we reformulate cost-aware BO in terms of Pareto efficiency and introduce the cost Pareto Front, a mathematical object allowing us to highlight the shortcomings of commonly used acquisition functions. Based on this, we propose a novel Pareto-efficient adaptation of the expected improvement. On 144 real-world black-box function optimization problems we show that our Pareto-efficient acquisition functions significantly outperform previous solutions, bringing up to 50% speed-ups while providing finer control over the cost-accuracy trade-off. We also revisit the common choice of Gaussian process cost models, showing that simple, low-variance cost models predict training times effectively.
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…
Many real world applications can be framed as multi-objective optimization problems, where we wish to simultaneously optimize for multiple criteria. Bayesian optimization techniques for the multi-objective setting are pertinent when the evaluation of the functions in question are expensive. Traditional methods for multi-objective optimization, both Bayesian and otherwise, are aimed at recovering the Pareto front of these objectives. However, in certain cases a practitioner might desire to identify Pareto optimal points only in a subset of the Pareto front due to external considerations. In thi…
Imperial College London（帝国理工学院）；University of Freiburg（弗赖堡大学）
Bayesian optimization is a sample-efficient approach to global optimization that relies on theoretically motivated value heuristics (acquisition functions) to guide its search process. Fully maximizing acquisition functions produces the Bayes' decision rule, but this ideal is difficult to achieve since these functions are frequently non-trivial to optimize. This statement is especially true when evaluating queries in parallel, where acquisition functions are routinely non-convex, high-dimensional, and intractable. We first show that acquisition functions estimated via Monte Carlo integration a…
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 …
We develop BatchBALD, a tractable approximation to the mutual information between a batch of points and model parameters, which we use as an acquisition function to select multiple informative points jointly for the task of deep Bayesian active learning. BatchBALD is a greedy linear-time $1 - \frac{1}{e}$-approximate algorithm amenable to dynamic programming and efficient caching. We compare BatchBALD to the commonly used approach for batch data acquisition and find that the current approach acquires similar and redundant points, sometimes performing worse than randomly acquiring data. We fini…
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…
This article focuses on the multi-objective optimization of stochastic simulators with high output variance, where the input space is finite and the objective functions are expensive to evaluate. We rely on Bayesian optimization algorithms, which use probabilistic models to make predictions about the functions to be optimized. The proposed approach is an extension of the Pareto Active Learning (PAL) algorithm for the estimation of Pareto-optimal solutions that makes it suitable for the stochastic setting. We named it Pareto Active Learning for Stochastic Simulators (PALS). The performance of P…
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…
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…
Preferential Bayesian optimization (PBO) is a framework for optimizing a decision maker's latent utility function using preference feedback. This work introduces the expected utility of the best option (qEUBO) as a novel acquisition function for PBO. When the decision maker's responses are noise-free, we show that qEUBO is one-step Bayes optimal and thus equivalent to the popular knowledge gradient acquisition function. We also show that qEUBO enjoys an additive constant approximation guarantee to the one-step Bayes-optimal policy when the decision maker's responses are corrupted by noise. We …
This paper develops a Pareto scale-inflated outlier model. This model is intended for use when data from some standard Pareto distribution of interest is suspected to have been contaminated with a relatively small number of outliers from a Pareto distribution with the same shape parameter but with an inflated scale parameter. The Bayesian analysis of this Pareto scale-inflated outlier model is considered and its implementation using the Gibbs sampler is discussed. The paper contains three worked illustrative examples, two of which feature actual insurance claims data.
Huawei R&D UK（华为英国研发部）；University of Cambridge（剑桥大学）；University College London（伦敦大学学院）
Bayesian optimisation presents a sample-efficient methodology for global optimisation. Within this framework, a crucial performance-determining subroutine is the maximisation of the acquisition function, a task complicated by the fact that acquisition functions tend to be non-convex and thus nontrivial to optimise. In this paper, we undertake a comprehensive empirical study of approaches to maximise the acquisition function. Additionally, by deriving novel, yet mathematically equivalent, compositional forms for popular acquisition functions, we recast the maximisation task as a compositional o…
Pohang University of Science and Technology（浦项科技大学）；BARO AI（巴罗人工智能公司）
Bayesian optimization is a sample-efficient method for finding a global optimum of an expensive-to-evaluate black-box function. A global solution is found by accumulating a pair of query point and its function value, repeating these two procedures: (i) modeling a surrogate function; (ii) maximizing an acquisition function to determine where next to query. Convergence guarantees are only valid when the global optimizer of the acquisition function is found at each round and selected as the next query point. In practice, however, local optimizers of an acquisition function are also used, since se…
This paper provides bayesian analysis of singular Marshall-Olkin bivariate Pareto distribution. We consider three parameter singular Marshall-Olkin bivariate Pareto distribution. We consider two types of prior - reference prior and gamma prior. Bayes estimate of the parameters are calculated based on slice cum gibbs sampler and Lindley approximation. Credible interval is also provided for all methods and all prior distributions. A data analysis is kept for illustrative purpose.
We propose a surrogate-assisted reference vector adaptation (SRVA) method to solve expensive multi- and many-objective optimization problems with various Pareto front shapes. SRVA is coupled with a multi-objective Bayesian optimization (MBO) algorithm using reference vectors for scalarization of objective functions. The Kriging surrogate models for MBO is used to estimate the Pareto front shape and generate adaptive reference vectors uniformly distributed on the estimated Pareto front. We combine SRVA with expected improvement of penalty-based boundary intersection as an infill criterion for M…
This paper provides two different novel approaches of slice sampling to estimate the parameters of absolute continuous Marshall-Olkin bivariate Pareto distribution with location and scale parameters. We carry out the bayesian analysis taking gamma prior for shape and scale parameters and truncated normal for location parameters. Credible intervals and coverage probabilities are also provided for all methods. A real-life data analysis is shown for illustrative purpose.
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…
We present a multi-objective Bayesian optimisation algorithm that allows the user to express preference-order constraints on the objectives of the type "objective A is more important than objective B". These preferences are defined based on the stability of the obtained solutions with respect to preferred objective functions. Rather than attempting to find a representative subset of the complete Pareto front, our algorithm selects those Pareto-optimal points that satisfy these constraints. We formulate a new acquisition function based on expected improvement in dominated hypervolume (EHI) to e…
Lund University（隆德大学）；University of Freiburg（弗赖堡大学）；Federal University of Minas Gerais（米纳斯吉拉斯联邦大学）；Leibniz University Hannover（汉诺威莱布尼茨大学）；Bosch Center for Artificial Intelligence（博世人工智能中心）；Stanford University（斯坦福大学）
Bayesian optimization (BO) has become an established framework and popular tool for hyperparameter optimization (HPO) of machine learning (ML) algorithms. While known for its sample-efficiency, vanilla BO can not utilize readily available prior beliefs the practitioner has on the potential location of the optimum. Thus, BO disregards a valuable source of information, reducing its appeal to ML practitioners. To address this issue, we propose $π$BO, an acquisition function generalization which incorporates prior beliefs about the location of the optimum in the form of a probability distribution,…
Skolkovo Institute of Science and Technology（斯科尔科沃科学技术研究院）；Technology Innovation Institute（技术创新研究院）
In deep active learning, it is especially important to choose multiple examples to markup at each step to work efficiently, especially on large datasets. At the same time, existing solutions to this problem in the Bayesian setup, such as BatchBALD, have significant limitations in selecting a large number of examples, associated with the exponential complexity of computing mutual information for joint random variables. We, therefore, present the Large BatchBALD algorithm, which gives a well-grounded approximation to the BatchBALD method that aims to achieve comparable quality while being more c…
In many real-world scenarios where data is high dimensional, test time acquisition of features is a non-trivial task due to costs associated with feature acquisition and evaluating feature value. The need for highly confident models with an extremely frugal acquisition of features can be addressed by allowing a feature selection method to become target aware. We introduce an approach to feature selection that is based on Bayesian learning, allowing us to report target-specific levels of uncertainty, false positive, and false negative rates. In addition, measuring uncertainty lifts the restrict…
Bayesian Optimization is the state of the art technique for the optimization of black boxes, i.e., functions where we do not have access to their analytical expression nor its gradients, they are expensive to evaluate and its evaluation is noisy. The most popular application of bayesian optimization is the automatic hyperparameter tuning of machine learning algorithms, where we obtain the best configuration of machine learning algorithms by optimizing the estimation of the generalization error of these algorithms. Despite being applied with success, bayesian optimization methodologies also hav…
German Center for Neurodegenerative Diseases (DZNE)（德国神经退行性疾病中心（DZNE））；University of Glasgow（格拉斯哥大学）
Bayesian optimization (BO) is a popular algorithm for solving challenging optimization tasks. It is designed for problems where the objective function is expensive to evaluate, perhaps not available in exact form, without gradient information and possibly returning noisy values. Different versions of the algorithm vary in the choice of the acquisition function, which recommends the point to query the objective at next. Initially, researchers focused on improvement-based acquisitions, while recently the attention has shifted to more computationally expensive information-theoretical measures. In…
BOOST: A Data-Driven Framework for the Automated Joint Selection of Kernel and Acquisition Functions in Bayesian Optimization
Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology（化学与生物分子工程系，韩国科学技术院）；Department of AX, Korea Advanced Institute of Science and Technology（AX系，韩国科学技术院）；Saudi Aramco-KAIST CO2 Management Center（沙特阿美-KAIST二氧化碳管理中心）
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…
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…
Nanjing University（南京大学）；University of Science and Technology of China（中国科学技术大学）
Bayesian optimization (BO) is a popular approach for expensive black-box optimization, with applications including parameter tuning, experimental design, robotics. BO usually models the objective function by a Gaussian process (GP), and iteratively samples the next data point by maximizing an acquisition function. In this paper, we propose a new general framework for BO by generating pseudo-points (i.e., data points whose objective values are not evaluated) to improve the GP model. With the classic acquisition function, i.e., upper confidence bound (UCB), we prove that the cumulative regret ca…
University of Oxford（牛津大学）；University of British Columbia（不列颠哥伦比亚大学）；Rocket Gaming Systems
Bayesian optimization is a powerful global optimization technique for expensive black-box functions. One of its shortcomings is that it requires auxiliary optimization of an acquisition function at each iteration. This auxiliary optimization can be costly and very hard to carry out in practice. Moreover, it creates serious theoretical concerns, as most of the convergence results assume that the exact optimum of the acquisition function can be found. In this paper, we introduce a new technique for efficient global optimization that combines Gaussian process confidence bounds and treed simultane…
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…
For extreme value estimation we propose to use a model with a Dirichlet process mixture of gamma densities in the center and generalized Pareto densities for the tails. Due to the randomness in the center and a heavy tailed density in the tails density estimation and posterior inference for high quantiles are possible. The approach can be used in a "default" manner on the positive reals because it works when prior information is unavailable. The proposed model can be easy to implement and a sensitivity analysis is provided. We applied the proposed model for simulated and real data sets.
In this article we describe a method for carrying out Bayesian estimation for the double Pareto lognormal (dPlN) distribution which has been proposed as a model for heavy-tailed phenomena. We apply our approach to estimate the $\mathit{dPlN}/M/1$ and $M/\mathit{dPlN}/1$ queueing systems. These systems cannot be analyzed using standard techniques due to the fact that the dPlN distribution does not possess a Laplace transform in closed form. This difficulty is overcome using some recent approximations for the Laplace transform of the interarrival distribution for the $\mathit{Pareto}/M/1$ system…
ALINE: Joint Amortization for Bayesian Inference and Active Data Acquisition
ELLIS Institute Finland（芬兰ELLIS研究所）；Department of Computer Science, Aalto University, Finland（芬兰阿尔托大学计算机科学系）；Department of Computer Science, University of Helsinki, Finland（芬兰赫尔辛基大学计算机科学系）；Department of Computer Science, University of Manchester, UK（英国曼彻斯特大学计算机科学系）
Variational Model Merging for Pareto Front Estimation in Multitask Finetuning
RIKEN Center for AI Project, Japan（日本人工智能研究中心（AI项目））；Ubiquitous Knowledge Processing Lab (UKP Lab), Department of Computer Science, Technical University of Darmstadt and National Research Center for Applied Cybersecurity ATHENE, Germany（大众知识处理实验室（UKP实验室），计算机科学系，达姆施塔特技术大学和应用网络安全国家研究中心ATHENE，德国）
Bayesian Optimization (BO) is a framework for black-box optimization that is especially suitable for expensive cost functions. Among the main parts of a BO algorithm, the acquisition function is of fundamental importance, since it guides the optimization algorithm by translating the uncertainty of the regression model in a utility measure for each point to be evaluated. Considering such aspect, selection and design of acquisition functions are one of the most popular research topics in BO. Since no single acquisition function was proved to have better performance in all tasks, a well-establish…
Groupe PSA（标致雪铁龙集团）；CNRS（法国国家科学研究中心）；École Nationale Supérieure des Mines de Saint-Étienne（圣艾蒂安国立高等矿业学校）
Optimizing nonlinear systems involving expensive computer experiments with regard to conflicting objectives is a common challenge. When the number of experiments is severely restricted and/or when the number of objectives increases, uncovering the whole set of Pareto optimal solutions is out of reach, even for surrogate-based approaches: the proposed solutions are sub-optimal or do not cover the front well. As non-compromising optimal solutions have usually little point in applications, this work restricts the search to solutions that are close to the Pareto front center. The article starts by…
Imperial College London（伦敦帝国理工学院）；University of Manchester（曼彻斯特大学）；University of Edinburgh（爱丁堡大学）；Alan Turing Institute（艾伦·图灵研究所）
Bayesian Optimisation (BO) methods seek to find global optima of objective functions which are only available as a black-box or are expensive to evaluate. Such methods construct a surrogate model for the objective function, quantifying the uncertainty in that surrogate through Bayesian inference. Objective evaluations are sequentially determined by maximising an acquisition function at each step. However, this ancilliary optimisation problem can be highly non-trivial to solve, due to the non-convexity of the acquisition function, particularly in the case of batch Bayesian optimisation, where m…
Skoltech（斯科尔科沃科技学院）；National Research University Higher School of Economics（俄罗斯国立高等经济研究大学）；IITP RAS（俄罗斯科学院信息传输问题研究所）
The key idea of Bayesian optimization is replacing an expensive target function with a cheap surrogate model. By selection of an acquisition function for Bayesian optimization, we trade off between exploration and exploitation. The acquisition function typically depends on the mean and the variance of the surrogate model at a given point. The most common Gaussian process-based surrogate model assumes that the target with fixed parameters is a realization of a Gaussian process. However, often the target function doesn't satisfy this approximation. Here we consider target functions that come fro…
In this paper, we discuss a method to define prior distributions for the threshold of a generalised Pareto distribution, in particular when its applications are directed to heavy-tailed data. We propose to assign prior probabilities to the order statistics of a given set of observations. In other words, we assume that the threshold coincides to one of the data points. We show two ways of defining a prior: by assigning equal mass to each order statistic, that is a uniform prior, and by considering the worth that every order statistic has in representing the true threshold. Both proposed priors …
Bayesian optimization (BO) is a class of sample-efficient global optimization methods, where a probabilistic model conditioned on previous observations is used to determine future evaluations via the optimization of an acquisition function. Most acquisition functions are myopic, meaning that they only consider the impact of the next function evaluation. Non-myopic acquisition functions consider the impact of the next $h$ function evaluations and are typically computed through rollout, in which $h$ steps of BO are simulated. These rollout acquisition functions are defined as $h$-dimensional int…
AP-BMM: Approximating Capability-Cost Pareto Sets of LLMs via Asynchronous Prior-Guided Bayesian Model Merging
Guangdong Provincial Key Laboratory of Novel Security Intelligence Technologies（广东新型安全智能技术重点实验室）；Institute of Cyberspace Security（网络空间安全研究院）；School of Computer Science and Technology（计算机科学与技术学院）
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…
NTT Communication Science Laboratories（NTT通信科学实验室）
For Bayesian optimization (BO) on high-dimensional data with complex structure, neural network-based kernels for Gaussian processes (GPs) have been used to learn flexible surrogate functions by the high representation power of deep learning. However, existing methods train neural networks by maximizing the marginal likelihood, which do not directly improve the BO performance. In this paper, we propose a meta-learning method for BO with neural network-based kernels that minimizes the expected gap between the true optimum value and the best value found by BO. We model a policy, which takes the c…
