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Bayesian Optimization (BO) is a method for globally optimizing black-box functions. While BO has been successfully applied to many scenarios, developing effective BO algorithms that scale to functions with high-dimensional domains is still…

机器学习 · 计算机科学 2024-02-13 Yihang Shen , Carl Kingsford

Bayesian Optimization (BO) is a key methodology for accelerating molecular discovery by estimating the mapping from molecules to their properties while seeking the optimal candidate. Typically, BO iteratively updates a probabilistic…

机器学习 · 计算机科学 2025-12-17 Qi Chen , Fabio Ramos , Alán Aspuru-Guzik , Florian Shkurti

Hyperparameter optimization (HPO) is a central pillar in the automation of machine learning solutions and is mainly performed via Bayesian optimization, where a parametric surrogate is learned to approximate the black box response function…

机器学习 · 计算机科学 2021-01-20 Martin Wistuba , Josif Grabocka

The increasing availability of graph-structured data motivates the task of optimising over functions defined on the node set of graphs. Traditional graph search algorithms can be applied in this case, but they may be sample-inefficient and…

机器学习 · 计算机科学 2023-10-31 Xingchen Wan , Pierre Osselin , Henry Kenlay , Binxin Ru , Michael A. Osborne , Xiaowen Dong

We propose to use Bayesian optimization (BO) to improve the efficiency of the design selection process in clinical trials. BO is a method to optimize expensive black-box functions, by using a regression as a surrogate to guide the search.…

统计方法学 · 统计学 2021-05-20 Jakob Richter , Tim Friede , Jörg Rahnenführer

Bayesian optimization has been shown to be a powerful tool for solving black box problems during online accelerator optimization. The major advantage of Bayesian based optimization techniques is the ability to include prior information…

加速器物理 · 物理学 2022-11-17 Connie Xu , Ryan Roussel , Auralee Edelen

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…

最优化与控制 · 数学 2023-01-02 Yihao Fang , Mu Niu , Pokman Cheung , Lizhen Lin

Bayesian optimization (BO) is a popular approach for sample-efficient optimization of black-box objective functions. While BO has been successfully applied to a wide range of scientific applications, traditional approaches to…

机器学习 · 计算机科学 2023-05-04 Natalie Maus , Kaiwen Wu , David Eriksson , Jacob Gardner

Bayesian optimization (BO) is a powerful paradigm for efficient optimization of black-box objective functions. High-dimensional BO presents a particular challenge, in part because the curse of dimensionality makes it difficult to define --…

机器学习 · 计算机科学 2021-06-11 David Eriksson , Martin Jankowiak

Bayesian Optimization (BO) has been widely used to efficiently optimize expensive black-box functions with limited evaluations. In this paper, we investigate the use of BO for prompt engineering to enhance text classification with Large…

人工智能 · 计算机科学 2025-10-17 Adam Ballew , Jingbo Wang , Shaogang Ren

Bayesian optimization (BO) is an effective technique for black-box optimization. However, its applicability is typically limited to moderate-budget problems due to the cubic complexity of fitting the Gaussian process (GP) surrogate model.…

机器学习 · 统计学 2025-10-13 Qiyu Wei , Haowei Wang , Zirui Cao , Songhao Wang , Richard Allmendinger , Mauricio A Álvarez

Bayesian Optimization (BO) for the minimization of expensive functions of continuous variables uses all the knowledge acquired from previous samples (${\boldsymbol x}_i$ and $f({\boldsymbol x}_i)$ values) to build a surrogate model based on…

数值分析 · 数学 2025-05-15 Roberto Battiti , Mauro Brunato

Batch Bayesian optimisation (BO) is a successful technique for the optimisation of expensive black-box functions. Asynchronous BO can reduce wallclock time by starting a new evaluation as soon as another finishes, thus maximising resource…

机器学习 · 计算机科学 2021-06-14 George De Ath , Richard M. Everson , Jonathan E. Fieldsend

Bayesian Optimization (BO) is a data-driven strategy for minimizing/maximizing black-box functions based on probabilistic surrogate models. In the presence of safety constraints, the performance of BO crucially relies on tight probabilistic…

机器学习 · 统计学 2025-04-15 Oleksii Molodchyk , Johannes Teutsch , Timm Faulwasser

Neural architecture search (NAS) is a promising method for automatically design neural architectures. NAS adopts a search strategy to explore the predefined search space to find outstanding performance architecture with the minimum…

机器学习 · 计算机科学 2020-09-11 Chen Wei , Chuang Niu , Yiping Tang , Yue Wang , Haihong Hu , Jimin Liang

The PC algorithm is a popular method for learning the structure of Gaussian Bayesian networks. It carries out statistical tests to determine absent edges in the network. It is hence governed by two parameters: (i) The type of test, and (ii)…

Bayesian optimization has emerged as a prominent methodology for optimizing expensive black-box functions by leveraging Gaussian process surrogates, which focus on capturing the global characteristics of the objective function. However, in…

机器学习 · 计算机科学 2026-03-03 Qiyu Wei , Haowei Wang , Richard Allmendinger , Mauricio A. Álvarez

Bayesian optimization (BO) is among the most effective and widely-used blackbox optimization methods. BO proposes solutions according to an explore-exploit trade-off criterion encoded in an acquisition function, many of which are computed…

机器学习 · 计算机科学 2021-02-19 Louis C. Tiao , Aaron Klein , Matthias Seeger , Edwin V. Bonilla , Cedric Archambeau , Fabio Ramos

Bayesian optimization (BO) based on Gaussian process models is a powerful paradigm to optimize black-box functions that are expensive to evaluate. While several BO algorithms provably converge to the global optimum of the unknown function,…

机器学习 · 统计学 2019-04-03 Felix Berkenkamp , Angela P. Schoellig , Andreas Krause

Bayesian Optimization (BO) is a well-established method for addressing black-box optimization problems. In many real-world scenarios, optimization often involves multiple functions, emphasizing the importance of leveraging data and learned…

机器学习 · 计算机科学 2025-03-11 Khoa Nguyen , Viet Huynh , Binh Tran , Tri Pham , Tin Huynh , Thin Nguyen