Bayesian Optimization aims at optimizing an unknown non-convex/concave function that is costly to evaluate. We are interested in application scenarios where concurrent function evaluations are possible. Under such a setting, BO could choose to either sequentially evaluate the function, one input at a time and wait for the output of the function before making the next selection, or evaluate the function at a batch of multiple inputs at once. These two different settings are commonly referred to as the sequential and batch settings of Bayesian Optimization. In general, the sequential setting leads to better optimization performance as each function evaluation is selected with more information, whereas the batch setting has an advantage in terms of the total experimental time (the number of iterations). In this work, our goal is to combine the strength of both settings. Specifically, we systematically analyze Bayesian optimization using Gaussian process as the posterior estimator and provide a hybrid algorithm that, based on the current state, dynamically switches between a sequential policy and a batch policy with variable batch sizes. We provide theoretical justification for our algorithm and present experimental results on eight benchmark BO problems. The results show that our method achieves substantial speedup (up to %78) compared to a pure sequential policy, without suffering any significant performance loss.
We present K-Means Batch Bayesian Optimization (KMBBO), a novel batch sampling algorithm for Bayesian Optimization (BO). KMBBO uses unsupervised learning to efficiently estimate peaks of the model acquisition function. We show in empirical experiments that our method outperforms the current state-of-the-art batch allocation algorithms on a variety of test problems including tuning of algorithm hyper-parameters and a challenging drug discovery problem. In order to accommodate the real-world problem of high dimensional data, we propose a modification to KMBBO by combining it with compressed sens…
In many applications of black-box optimization, one can evaluate multiple points simultaneously, e.g. when evaluating the performances of several different neural network architectures in a parallel computing environment. In this paper, we develop a novel batch Bayesian optimization algorithm --- the parallel knowledge gradient method. By construction, this method provides the one-step Bayes-optimal batch of points to sample. We provide an efficient strategy for computing this Bayes-optimal batch of points, and we demonstrate that the parallel knowledge gradient method finds global optima sign…
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.
Center for Pattern Recognition and Data Analytics（模式识别与数据分析中心）；Deakin University（迪肯大学）
Parameter settings profoundly impact the performance of machine learning algorithms and laboratory experiments. The classical grid search or trial-error methods are exponentially expensive in large parameter spaces, and Bayesian optimization (BO) offers an elegant alternative for global optimization of black box functions. In situations where the black box function can be evaluated at multiple points simultaneously, batch Bayesian optimization is used. Current batch BO approaches are restrictive in that they fix the number of evaluations per batch, and this can be wasteful when the number of s…
Mitsubishi Electric Research Laboratories（三菱电机研究实验室）
Physics-informed dynamical system models form critical components of digital twins of the built environment. These digital twins enable the design of energy-efficient infrastructure, but must be properly calibrated to accurately reflect system behavior for downstream prediction and analysis. Dynamical system models of modern buildings are typically described by a large number of parameters and incur significant computational expenditure during simulations. To handle large-scale calibration of digital twins without exorbitant simulations, we propose ANP-BBO: a scalable and parallelizable batch-…
In Bayesian Optimization (BO) we study black-box function optimization with noisy point evaluations and Bayesian priors. Convergence of BO can be greatly sped up by batching, where multiple evaluations of the black-box function are performed in a single round. The main difficulty in this setting is to propose at the same time diverse and informative batches of evaluation points. In this work, we introduce DPP-Batch Bayesian Optimization (DPP-BBO), a universal framework for inducing batch diversity in sampling based BO by leveraging the repulsive properties of Determinantal Point Processes (DPP…
Protein sequence design is a challenging problem in protein engineering, which aims to discover novel proteins with useful biological functions. Directed evolution is a widely-used approach for protein sequence design, which mimics the evolution cycle in a laboratory environment and conducts an iterative protocol. However, the burden of laboratory experiments can be reduced by using machine learning approaches to build a surrogate model of the protein landscape and conducting in-silico population selection through model-based fitness prediction. In this paper, we propose a new method based on …
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…
Bayesian Optimization is a useful tool for experiment design. Unfortunately, the classical, sequential setting of Bayesian Optimization does not translate well into laboratory experiments, for instance battery design, where measurements may come from different sources and their evaluations may require significant waiting times. Multi-fidelity Bayesian Optimization addresses the setting with measurements from different sources. Asynchronous batch Bayesian Optimization provides a framework to select new experiments before the results of the prior experiments are revealed. This paper proposes an …
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…
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…
Bayesian optimization (BO) and its batch extensions are successful for optimizing expensive black-box functions. However, these traditional BO approaches are not yet ideal for optimizing less expensive functions when the computational cost of BO can dominate the cost of evaluating the blackbox function. Examples of these less expensive functions are cheap machine learning models, inexpensive physical experiment through simulators, and acquisition function optimization in Bayesian optimization. In this paper, we consider a batch BO setting for situations where function evaluations are less expe…
Bayesian optimization (BO) is a powerful approach for optimizing black-box, expensive-to-evaluate functions. To enable a flexible trade-off between the cost and accuracy, many applications allow the function to be evaluated at different fidelities. In order to reduce the optimization cost while maximizing the benefit-cost ratio, in this paper, we propose Batch Multi-fidelity Bayesian Optimization with Deep Auto-Regressive Networks (BMBO-DARN). We use a set of Bayesian neural networks to construct a fully auto-regressive model, which is expressive enough to capture strong yet complex relationsh…
In high dimensions, most machine learning method perform fragile even there are a little outliers. To address this, we hope to introduce a new method with the base learner, such as Bayesian regression or stochastic gradient descent to solve the problem of the vulnerability in the model. Because the mini-batch gradient descent allows for a more robust convergence than the batch gradient descent, we work a method with the mini-batch gradient descent, called Mini-Batch Gradient Descent with Trimming (MBGDT). Our method show state-of-art performance and have greater robustness than several baselin…
In many high-throughput experimental design settings, such as those common in biochemical engineering, batched queries are more cost effective than one-by-one sequential queries. Furthermore, it is often not possible to directly choose items to query. Instead, the experimenter specifies a set of constraints that generates a library of possible items, which are then selected stochastically. Motivated by these considerations, we investigate \emph{Batched Stochastic Bayesian Optimization} (BSBO), a novel Bayesian optimization scheme for choosing the constraints in order to guide exploration towar…
University of Applied Sciences Upper Austria（上奥地利应用科学大学）；Central South University（中南大学）
Bayesian global optimization (BGO) is an efficient surrogate-assisted technique for problems involving expensive evaluations. A parallel technique can be used to parallelly evaluate the true-expensive objective functions in one iteration to boost the execution time. An effective and straightforward approach is to design an acquisition function that can evaluate the performance of a bath of multiple solutions, instead of a single point/solution, in one iteration. This paper proposes five alternatives of \emph{Probability of Improvement} (PoI) with multiple points in a batch (q-PoI) for multi-ob…
National University of Singapore（新加坡国立大学）；Indian Institute of Science, Bangalore（班加罗尔印度科学学院）
Gaussian Bayesian networks (a.k.a. linear Gaussian structural equation models) are widely used to model causal interactions among continuous variables. In this work, we study the problem of learning a fixed-structure Gaussian Bayesian network up to a bounded error in total variation distance. We analyze the commonly used node-wise least squares regression (LeastSquares) and prove that it has a near-optimal sample complexity. We also study a couple of new algorithms for the problem: - BatchAvgLeastSquares takes the average of several batches of least squares solutions at each node, so that one …
Batch Bayesian Optimization for Replicable Experimental Design
National University of Singapore（新加坡国立大学）；Institute for Infocomm Research (I2R), A*STAR（新加坡科技研究局资讯通信研究院）；Temasek Life Sciences Laboratory（淡马锡生命科学实验室）；Massachusetts Institute of Technology（麻省理工学院）
Massachusetts Institute of Technology（麻省理工学院）；DeepMind（深度思考公司）
Optimization of high-dimensional black-box functions is an extremely challenging problem. While Bayesian optimization has emerged as a popular approach for optimizing black-box functions, its applicability has been limited to low-dimensional problems due to its computational and statistical challenges arising from high-dimensional settings. In this paper, we propose to tackle these challenges by (1) assuming a latent additive structure in the function and inferring it properly for more efficient and effective BO, and (2) performing multiple evaluations in parallel to reduce the number of itera…
Fudan University（复旦大学）；The University of Texas at Dallas（德克萨斯大学达拉斯分校）
Bayesian optimization is a promising methodology for analog circuit synthesis. However, the sequential nature of the Bayesian optimization framework significantly limits its ability to fully utilize real-world computational resources. In this paper, we propose an efficient parallelizable Bayesian optimization algorithm via Multi-objective ACquisition function Ensemble (MACE) to further accelerate the optimization procedure. By sampling query points from the Pareto front of the probability of improvement (PI), expected improvement (EI) and lower confidence bound (LCB), we combine the benefits o…
Aalto University（阿尔托大学）；Technical University of Denmark（丹麦技术大学）；Microsoft Research（微软研究院）
Most research in Bayesian optimization (BO) has focused on \emph{direct feedback} scenarios, where one has access to exact values of some expensive-to-evaluate objective. This direction has been mainly driven by the use of BO in machine learning hyper-parameter configuration problems. However, in domains such as modelling human preferences, A/B tests, or recommender systems, there is a need for methods that can replace direct feedback with \emph{preferential feedback}, obtained via rankings or pairwise comparisons. In this work, we present preferential batch Bayesian optimization (PBBO), a new…
Bayesian optimization (BO) has become an effective approach for black-box function optimization problems when function evaluations are expensive and the optimum can be achieved within a relatively small number of queries. However, many cases, such as the ones with high-dimensional inputs, may require a much larger number of observations for optimization. Despite an abundance of observations thanks to parallel experiments, current BO techniques have been limited to merely a few thousand observations. In this paper, we propose ensemble Bayesian optimization (EBO) to address three current challen…
We consider two questions at the heart of machine learning; how can we predict if a minimum will generalize to the test set, and why does stochastic gradient descent find minima that generalize well? Our work responds to Zhang et al. (2016), who showed deep neural networks can easily memorize randomly labeled training data, despite generalizing well on real labels of the same inputs. We show that the same phenomenon occurs in small linear models. These observations are explained by the Bayesian evidence, which penalizes sharp minima but is invariant to model parameterization. We also demonstra…
Graduate School of Information Science and Technology（信息科学技术研究生院）；The University of Tokyo（东京大学）；NTT Communication Science Laboratories（NTT通信科学实验室）；Epistra Inc.（Epistra公司）
The optimization of high-dimensional black-box functions is a challenging problem. When a low-dimensional linear embedding structure can be assumed, existing Bayesian optimization (BO) methods often transform the original problem into optimization in a low-dimensional space. They exploit the low-dimensional structure and reduce the computational burden. However, we reveal that this approach could be limited or inefficient in exploring the high-dimensional space mainly due to the biased reconstruction of the high-dimensional queries from the low-dimensional queries. In this paper, we investigat…
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 …
ETH Zürich（苏黎世联邦理工学院）；Inspire AG（Inspire股份公司）；Oerlikon Metco（欧瑞康美科）
We propose a framework for the configuration and operation of expensive-to-evaluate advanced manufacturing methods, based on Bayesian optimization. The framework unifies a tailored acquisition function, a parallel acquisition procedure, and the integration of process information providing context to the optimization procedure. \cmtb{The novel acquisition function is demonstrated, analyzed and compared on state-of-the-art benchmarking problems. We apply the optimization approach to atmospheric plasma spraying and fused deposition modeling.} Our results demonstrate that the proposed framework ca…
Gaussian processes (GPs) are the main surrogate functions used for sequential modelling such as Bayesian Optimization and Active Learning. Their drawbacks are poor scaling with data and the need to run an optimization loop when using a non-Gaussian likelihood. In this paper, we focus on `fantasizing' batch acquisition functions that need the ability to condition on new fantasized data computationally efficiently. By using a sparse Dual GP parameterization, we gain linear scaling with batch size as well as one-step updates for non-Gaussian likelihoods, thus extending sparse models to greedy bat…
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…
VERSES AI Research Lab（VERSES AI研究实验室）；School of Engineering and Informatics, University of Sussex（萨塞克斯大学工程与信息学院）；Max Planck Institute of Animal Behavior（马克斯·普朗克动物行为研究所）；Duke University（杜克大学）
Generative Multi-Objective Bayesian Optimization with Scalable Batch Evaluations for Sample-Efficient De Novo Molecular Design
Department of Chemical and Biological Engineering, University of Wisconsin--Madison, Madison, Wisconsin 53706, United States（化学与生物工程系，威斯康星大学麦迪逊分校）；Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, United States（化学与生物分子工程系，俄亥俄州立大学）
We consider the problem of optimizing hybrid structures (mixture of discrete and continuous input variables) via expensive black-box function evaluations. This problem arises in many real-world applications. For example, in materials design optimization via lab experiments, discrete and continuous variables correspond to the presence/absence of primitive elements and their relative concentrations respectively. The key challenge is to accurately model the complex interactions between discrete and continuous variables. In this paper, we propose a novel approach referred as Hybrid Bayesian Optimi…
Inria（法国国家信息与自动化研究所）；University College London（伦敦大学学院）
Most PAC-Bayesian bounds hold in the batch learning setting where data is collected at once, prior to inference or prediction. This somewhat departs from many contemporary learning problems where data streams are collected and the algorithms must dynamically adjust. We prove new PAC-Bayesian bounds in this online learning framework, leveraging an updated definition of regret, and we revisit classical PAC-Bayesian results with a batch-to-online conversion, extending their remit to the case of dependent data. Our results hold for bounded losses, potentially \emph{non-convex}, paving the way to p…
Fudan University（复旦大学）；University of Texas at Dallas（德克萨斯大学达拉斯分校）
A large body of literature has proved that the Bayesian optimization framework is especially efficient and effective in analog circuit synthesis. However, most of the previous research works only focus on designing informative surrogate models or efficient acquisition functions. Even if searching for the global optimum over the acquisition function surface is itself a difficult task, it has been largely ignored. In this paper, we propose a fast and robust Bayesian optimization approach via one-dimensional subspaces for analog circuit synthesis. By solely focusing on optimizing one-dimension su…
Sandia National Laboratories（桑迪亚国家实验室）；Xilinx Inc.（赛灵思公司）；Medpace Inc.（Medpace公司）；GIW Industries Inc.（GIW工业公司）
High-fidelity complex engineering simulations are highly predictive, but also computationally expensive and often require substantial computational efforts. The mitigation of computational burden is usually enabled through parallelism in high-performance cluster (HPC) architecture. In this paper, an asynchronous constrained batch-parallel Bayesian optimization method is proposed to efficiently solve the computationally-expensive simulation-based optimization problems on the HPC platform, with a budgeted computational resource, where the maximum number of simulations is a constant. The advantag…
Active learning has demonstrated data efficiency in many fields. Existing active learning algorithms, especially in the context of batch-mode deep Bayesian active models, rely heavily on the quality of uncertainty estimations of the model, and are often challenging to scale to large batches. In this paper, we propose Batch-BALanCe, a scalable batch-mode active learning algorithm, which combines insights from decision-theoretic active learning, combinatorial information measure, and diversity sampling. At its core, Batch-BALanCe relies on a novel decision-theoretic acquisition function that fac…
