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 challenges in BO simultaneously: (1) large-scale observations; (2) high dimensional input spaces; and (3) selections of batch queries that balance quality and diversity. The key idea of EBO is to operate on an ensemble of additive Gaussian process models, each of which possesses a randomized strategy to divide and conquer. We show unprecedented, previously impossible results of scaling up BO to tens of thousands of observations within minutes of computation.
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…
University of Oxford（牛津大学）；Alan Turing Institute（艾伦·图灵研究所）
The Asymptotic Randomised Control (ARC) algorithm provides a rigorous approximation to the optimal strategy for a wide class of Bayesian bandits, while retaining low computational complexity. In particular, the ARC approach provides nearly optimal choices even when the payoffs are correlated or more than the reward is observed. The algorithm is guaranteed to asymptotically optimise the expected discounted payoff, with error depending on the initial uncertainty of the bandit. In this paper, we extend the ARC framework to consider a batched bandit problem where observations arrive from a general…
University of Toronto（多伦多大学）；Vector Institute（向量研究所）
This paper focuses on Bayesian Optimization in combinatorial spaces. In many applications in the natural science. Broad applications include the study of molecules, proteins, DNA, device structures and quantum circuit designs, a on optimization over combinatorial categorical spaces is needed to find optimal or pareto-optimal solutions. However, only a limited amount of methods have been proposed to tackle this problem. Many of them depend on employing Gaussian Process for combinatorial Bayesian Optimizations. Gaussian Processes suffer from scalability issues for large data sizes as their scali…
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…
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…
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 …
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…
Deep learning models are full of hyperparameters, which are set manually before the learning process can start. To find the best configuration for these hyperparameters in such a high dimensional space, with time-consuming and expensive model training / validation, is not a trivial challenge. Bayesian optimization is a powerful tool for the joint optimization of hyperparameters, efficiently trading off exploration and exploitation of the hyperparameter space. In this paper, we discuss Bayesian hyperparameter optimization, including hyperparameter optimization, Bayesian optimization, and Gaussi…
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…
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…
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 …
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…
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…
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…
Bayesian optimization and Lipschitz optimization have developed alternative techniques for optimizing black-box functions. They each exploit a different form of prior about the function. In this work, we explore strategies to combine these techniques for better global optimization. In particular, we propose ways to use the Lipschitz continuity assumption within traditional BO algorithms, which we call Lipschitz Bayesian optimization (LBO). This approach does not increase the asymptotic runtime and in some cases drastically improves the performance (while in the worst-case the performance is si…
