Bayesian optimization is a class of data efficient model based algorithms typically focused on global optimization. We consider the more general case where a user is faced with multiple problems that each need to be optimized conditional on a state variable, for example given a range of cities with different patient distributions, we optimize the ambulance locations conditioned on patient distribution. Given partitions of CIFAR-10, we optimize CNN hyperparameters for each partition. Similarity across objectives boosts optimization of each objective in two ways: in modelling by data sharing across objectives, and also in acquisition by quantifying how a single point on one objective can provide benefit to all objectives. For this we propose a framework for conditional optimization: ConBO. This can be built on top of a range of acquisition functions and we propose a new Hybrid Knowledge Gradient acquisition function. The resulting method is intuitive and theoretically grounded, performs either similar to or significantly better than recently published works on a range of problems, and is easily parallelized to collect a batch of points.
Bayesian methods have proven themselves to be successful across a wide range of scientific problems and have many well-documented advantages over competing methods. However, these methods run into difficulties for two major and prevalent classes of problems: handling data sets with outliers and dealing with model misspecification. We outline the drawbacks of previous solutions to both of these problems and propose a new method as an alternative. When working with the new method, the data is summarized through a set of insufficient statistics, targeting inferential quantities of interest, and t…
For Bayesian D-optimal design, we define a singular prior distribution for the model parameters as a prior distribution such that the determinant of the Fisher information matrix has a prior geometric mean of zero for all designs. For such a prior distribution, the Bayesian D-optimality criterion fails to select a design. For the exponential decay model, we characterize singularity of the prior distribution in terms of the expectations of a few elementary transformations of the parameter. For a compartmental model and several multi-parameter generalized linear models, we establish sufficient c…
The notion of expense in Bayesian optimisation generally refers to the uniformly expensive cost of function evaluations over the whole search space. However, in some scenarios, the cost of evaluation for black-box objective functions is non-uniform since different inputs from search space may incur different costs for function evaluations. We introduce a cost-aware multi-objective Bayesian optimisation with non-uniform evaluation cost over objective functions by defining cost-aware constraints over the search space. The cost-aware constraints are a sorted tuple of indexes that demonstrate the …
Entropic tilting (ET) is a Bayesian decision-analytic method for constraining distributions to satisfy defined targets or bounds for sets of expectations. This report recapitulates the foundations and basic theory of ET for conditioning predictive distributions on such constraints, recognising the increasing interest in ET in several application areas. Contributions include new results related to connections with regular exponential families of distributions, and the extension of ET to relaxed entropic tilting (RET) where specified values for expectations define bounds rather than exact target…
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…
Groupe PSA（标致雪铁龙集团）；École Nationale Supérieure des Mines de Saint-Étienne（圣艾蒂安国立高等矿业学校）；CNRS LIMOS（法国国家科学研究中心LIMOS实验室）；INRA Toulouse（法国国家农业科学研究院图卢兹分院）
Multi-objective optimization aims at finding trade-off solutions to conflicting objectives. These constitute the Pareto optimal set. In the context of expensive-to-evaluate functions, it is impossible and often non-informative to look for the entire set. As an end-user would typically prefer a certain part of the objective space, we modify the Bayesian multi-objective optimization algorithm which uses Gaussian Processes to maximize the Expected Hypervolume Improvement, to focus the search in the preferred region. The cumulated effects of the Gaussian Processes and the targeting strategy lead t…
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 …
Bayesian optimization (BO) is a framework for global optimization of expensive-to-evaluate objective functions. Classical BO methods assume that the objective function is a black box. However, internal information about objective function computation is often available. For example, when optimizing a manufacturing line's throughput with simulation, we observe the number of parts waiting at each workstation, in addition to the overall throughput. Recent BO methods leverage such internal information to dramatically improve performance. We call these "grey-box" BO methods because they treat objec…
With the unprecedented photometric precision of the Kepler Spacecraft, significant systematic and stochastic errors on transit signal levels are observable in the Kepler photometric data. These errors, which include discontinuities, outliers, systematic trends and other instrumental signatures, obscure astrophysical signals. The Presearch Data Conditioning (PDC) module of the Kepler data analysis pipeline tries to remove these errors while preserving planet transits and other astrophysically interesting signals. The completely new noise and stellar variability regime observed in Kepler data po…
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…
TNO（荷兰国家应用科学研究院）；University of Exeter（埃克塞特大学）；Swansea University（斯旺西大学）；Delft University of Technology（代尔夫特理工大学）
Performing multi-objective Bayesian optimisation by scalarising the objectives avoids the computation of expensive multi-dimensional integral-based acquisition functions, instead of allowing one-dimensional standard acquisition functions\textemdash such as Expected Improvement\textemdash to be applied. Here, two infill criteria based on hypervolume improvement\textemdash one recently introduced and one novel\textemdash are compared with the multi-surrogate Expected Hypervolume Improvement. The reasons for the disparities in these methods' effectiveness in maximising the hypervolume of the acqu…
Student-$t$ processes have recently been proposed as an appealing alternative non-parameteric function prior. They feature enhanced flexibility and predictive variance. In this work the use of Student-$t$ processes are explored for multi-objective Bayesian optimization. In particular, an analytical expression for the hypervolume-based probability of improvement is developed for independent Student-$t$ process priors of the objectives. Its effectiveness is shown on a multi-objective optimization problem which is known to be difficult with traditional Gaussian processes.
Wind energy is one of the cleanest renewable electricity sources and can help in addressing the challenge of climate change. One of the drawbacks of wind-generated energy is the large space necessary to install a wind farm; this arises from the fact that placing wind turbines in a limited area would hinder their productivity and therefore not be economically convenient. This naturally leads to an optimisation problem, which has three specific challenges: (1) multiple conflicting objectives (2) computationally expensive simulation models and (3) optimisation over design sets instead of design v…
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…
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…
Amortised inference enables scalable learning of sequential latent-variable models (LVMs) with the evidence lower bound (ELBO). In this setting, variational posteriors are often only partially conditioned. While the true posteriors depend, e.g., on the entire sequence of observations, approximate posteriors are only informed by past observations. This mimics the Bayesian filter -- a mixture of smoothing posteriors. Yet, we show that the ELBO objective forces partially-conditioned amortised posteriors to approximate products of smoothing posteriors instead. Consequently, the learned generative …
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…
This paper addresses the problem of constrained multi-objective optimization over black-box objective functions with practitioner-specified preferences over the objectives when a large fraction of the input space is infeasible (i.e., violates constraints). This problem arises in many engineering design problems including analog circuits and electric power system design. Our overall goal is to approximate the optimal Pareto set over the small fraction of feasible input designs. The key challenges include the huge size of the design space, multiple objectives and large number of constraints, and…
An ongoing aim of research in multiobjective Bayesian optimization is to extend its applicability to a large number of objectives. While coping with a limited budget of evaluations, recovering the set of optimal compromise solutions generally requires numerous observations and is less interpretable since this set tends to grow larger with the number of objectives. We thus propose to focus on a specific solution originating from game theory, the Kalai-Smorodinsky solution, which possesses attractive properties. In particular, it ensures equal marginal gains over all objectives. We further make …
In this note we consider setups in which variational objectives for Bayesian neural networks can be computed in closed form. In particular we focus on single-layer networks in which the activation function is piecewise polynomial (e.g. ReLU). In this case we show that for a Normal likelihood and structured Normal variational distributions one can compute a variational lower bound in closed form. In addition we compute the predictive mean and variance in closed form. Finally, we also show how to compute approximate lower bounds for other likelihoods (e.g. softmax classification). In experiments…
School of Computer Science and Statistics, Trinity College Dublin（都柏林圣三一学院计算机科学与统计学学院）；Dalle Molle Institute for Artificial Intelligence Research (IDSIA)（达勒·莫勒人工智能研究所（IDSIA））
In this work we introduce a new framework for multi-objective Bayesian optimisation where the multi-objective functions can only be accessed via choice judgements, such as ``I pick options A,B,C among this set of five options A,B,C,D,E''. The fact that the option D is rejected means that there is at least one option among the selected ones A,B,C that I strictly prefer over D (but I do not have to specify which one). We assume that there is a latent vector function f for some dimension $n_e$ which embeds the options into the real vector space of dimension n, so that the choice set can be repres…
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…
Many real world scientific and industrial applications require optimizing multiple competing black-box objectives. When the objectives are expensive-to-evaluate, multi-objective Bayesian optimization (BO) is a popular approach because of its high sample efficiency. However, even with recent methodological advances, most existing multi-objective BO methods perform poorly on search spaces with more than a few dozen parameters and rely on global surrogate models that scale cubically with the number of observations. In this work we propose MORBO, a scalable method for multi-objective BO over high-…
Some real problems require the evaluation of expensive and noisy objective functions. Moreover, the analytical expression of these objective functions may be unknown. These functions are known as black-boxes, for example, estimating the generalization error of a machine learning algorithm and computing its prediction time in terms of its hyper-parameters. Multi-objective Bayesian optimization (MOBO) is a set of methods that has been successfully applied for the simultaneous optimization of black-boxes. Concretely, BO methods rely on a probabilistic model of the objective functions, typically a…
Meta；University of Oxford（牛津大学）；Georgia Institute of Technology（佐治亚理工学院）
Bayesian optimization (BO) is a sample-efficient approach for tuning design parameters to optimize expensive-to-evaluate, black-box performance metrics. In many manufacturing processes, the design parameters are subject to random input noise, resulting in a product that is often less performant than expected. Although BO methods have been proposed for optimizing a single objective under input noise, no existing method addresses the practical scenario where there are multiple objectives that are sensitive to input perturbations. In this work, we propose the first multi-objective BO method that …
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…
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 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 base…
In many real-world scenarios, decision makers seek to efficiently optimize multiple competing objectives in a sample-efficient fashion. Multi-objective Bayesian optimization (BO) is a common approach, but many of the best-performing acquisition functions do not have known analytic gradients and suffer from high computational overhead. We leverage recent advances in programming models and hardware acceleration for multi-objective BO using Expected Hypervolume Improvement (EHVI)---an algorithm notorious for its high computational complexity. We derive a novel formulation of q-Expected Hypervolum…
Active Preference Learning over Latent Preference Archetypes for Many-Objective Bayesian Optimization
University of Manchester（曼彻斯特大学）；University of Edinburgh（爱丁堡大学）；Aalto University（阿尔托大学）；University of Amsterdam（阿姆斯特丹大学）；ELLIS Institute Finland（芬兰ELLIS研究所）
University of Massachusetts Amherst（马萨诸塞大学阿默斯特分校）；University of Bristol（布里斯托大学）
Typical Bayesian approaches to OOD detection use epistemic uncertainty. Surprisingly from the Bayesian perspective, there are a number of methods that successfully use aleatoric uncertainty to detect OOD points (e.g. Hendryks et al. 2018). In addition, it is difficult to use outlier exposure to improve a Bayesian OOD detection model, as it is not clear whether it is possible or desirable to increase posterior (epistemic) uncertainty at outlier points. We show that a generative model of data curation provides a principled account of aleatoric uncertainty for OOD detection. In particular, aleato…
Bayesian optimization is a popular tool for data-efficient optimization of expensive objective functions. In real-life applications like engineering design, the designer often wants to take multiple objectives as well as input uncertainty into account to find a set of robust solutions. While this is an active topic in single-objective Bayesian optimization, it is less investigated in the multi-objective case. We introduce a novel Bayesian optimization framework to efficiently perform multi-objective optimization considering input uncertainty. We propose a robust Gaussian Process model to infer…
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…
Many real-world applications involve black-box optimization of multiple objectives using continuous function approximations that trade-off accuracy and resource cost of evaluation. For example, in rocket launching research, we need to find designs that trade-off return-time and angular distance using continuous-fidelity simulators (e.g., varying tolerance parameter to trade-off simulation time and accuracy) for design evaluations. The goal is to approximate the optimal Pareto set by minimizing the cost for evaluations. In this paper, we propose a novel approach referred to as information-Theor…
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…
Optimizing multiple, non-preferential objectives for mixed-variable, expensive black-box problems is important in many areas of engineering and science. The expensive, noisy, black-box nature of these problems makes them ideal candidates for Bayesian optimization (BO). Mixed-variable and multi-objective problems, however, are a challenge due to BO's underlying smooth Gaussian process surrogate model. Current multi-objective BO algorithms cannot deal with mixed-variable problems. We present MixMOBO, the first mixed-variable, multi-objective Bayesian optimization framework for such problems. Usi…
One Operator for Many Densities: Amortized Approximation of Conditioning by Neural Operators
Operations Research Center（运筹学研究中心）；Massachusetts Institute of Technology（麻省理工学院）；Department of Computing and Mathematical Sciences（计算与数学科学系）；California Institute of Technology（加州理工学院）；Laboratory for Information and Decision Systems（信息与决策系统实验室）；Center for Computational Science and Engineering（计算科学与工程中心）；Department of Mathematics（数学系）；Cornell University（康奈尔大学）；Oden Institute for Computational Engineering and Sciences（计算工程与科学学院）
University of Maryland（马里兰大学）；Georgetown University（乔治敦大学）
This paper considers the problem of multi-agent distributed optimization. In this problem, there are multiple agents in the system, and each agent only knows its local cost function. The objective for the agents is to collectively compute a common minimum of the aggregate of all their local cost functions. In principle, this problem is solvable using a distributed variant of the traditional gradient-descent method, which is an iterative method. However, the speed of convergence of the traditional gradient-descent method is highly influenced by the conditioning of the optimization problem being…
We propose a novel Bayesian Optimization approach for black-box functions with an environmental variable whose value determines the tradeoff between evaluation cost and the fidelity of the evaluations. Further, we use a novel approach to sampling support points, allowing faster construction of the acquisition function. This allows us to achieve optimization with lower overheads than previous approaches and is implemented for a more general class of problem. We show this approach to be effective on synthetic and real world benchmark problems.
University of Exeter（埃克塞特大学）；Swansea University（斯旺西大学）
Optimisation problems often have multiple conflicting objectives that can be computationally and/or financially expensive. Mono-surrogate Bayesian optimisation (BO) is a popular model-based approach for optimising such black-box functions. It combines objective values via scalarisation and builds a Gaussian process (GP) surrogate of the scalarised values. The location which maximises a cheap-to-query acquisition function is chosen as the next location to expensively evaluate. While BO is an effective strategy, the use of GPs is limiting. Their performance decreases as the problem input dimensi…
Many real-world multi-objective optimisation problems rely on computationally expensive function evaluations. Multi-objective Bayesian optimisation (BO) can be used to alleviate the computation time to find an approximated set of Pareto optimal solutions. In many real-world problems, a decision-maker has some preferences on the objective functions. One approach to incorporate the preferences in multi-objective BO is to use a scalarising function and build a single surrogate model (mono-surrogate approach) on it. This approach has two major limitations. Firstly, the fitness landscape of the sca…
