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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…

Machine Learning · Computer Science 2021-09-02 Eero Siivola , Akash Kumar Dhaka , Michael Riis Andersen , Javier Gonzalez , Pablo Garcia Moreno , Aki Vehtari

In this work, we investigate black-box optimization from the perspective of frequentist kernel methods. We propose a novel batch optimization algorithm, which jointly maximizes the acquisition function and select points from a whole batch…

Machine Learning · Computer Science 2020-03-30 Yueming Lyu , Yuan Yuan , Ivor W. Tsang

Efficient design of genomic perturbation experiments is crucial for accelerating drug discovery and therapeutic target identification, yet exhaustive perturbation of the human genome remains infeasible due to the vast search space of…

Machine Learning · Statistics 2026-03-24 Yanke Li , Tianyu Cui , Tommaso Mansi , Mangal Prakash , Rui Liao

Fooling deep neural networks (DNNs) with the black-box optimization has become a popular adversarial attack fashion, as the structural prior knowledge of DNNs is always unknown. Nevertheless, recent black-box adversarial attacks may…

Computer Vision and Pattern Recognition · Computer Science 2022-01-14 Jie Wang , Zhaoxia Yin , Jing Jiang , Yang Du

In the field of machine learning (ML) for materials optimization, active learning algorithms, such as Bayesian Optimization (BO), have been leveraged for guiding autonomous and high-throughput experimentation systems. However, very few…

Decision-based attacks (DBA), wherein attackers perturb inputs to spoof learning algorithms by observing solely the output labels, are a type of severe adversarial attacks against Deep Neural Networks (DNNs) requiring minimal knowledge of…

Machine Learning · Computer Science 2023-01-20 Zhuosheng Zhang , Shucheng Yu

We introduce kernel-QA, a black-box optimization (BBO) method that constructs surrogate models analytically using low-order polynomial kernels within a quadratic unconstrained binary optimization (QUBO) framework, enabling efficient…

Optimization and Control · Mathematics 2025-11-07 Yuki Minamoto , Yuya Sakamoto

Bayesian optimisation is a well-known sample-efficient method for the optimisation of expensive black-box functions. However when dealing with big search spaces the algorithm goes through several low function value regions before reaching…

Machine Learning · Computer Science 2020-03-31 Anil Ramachandran , Sunil Gupta , Santu Rana , Cheng Li , Svetha Venkatesh

Bayesian optimization is a powerful technique for optimizing expensive-to-evaluate black-box functions, consisting of two main components: a surrogate model and an acquisition function. In recent years, myopic acquisition functions have…

Machine Learning · Computer Science 2025-04-30 Hui Chen , Xuhui Fan , Zhangkai Wu , Longbing Cao

Bayesian optimization (BO) is a widely used iterative algorithm for optimizing black-box functions. Each iteration requires maximizing an acquisition function, such as the upper confidence bound (UCB) or a sample path from the Gaussian…

Machine Learning · Statistics 2025-06-16 Hwanwoo Kim , Chong Liu , Yuxin Chen

Model inversion attacks pose a significant privacy risk by attempting to reconstruct private training data from trained models. Most of the existing methods either depend on gradient estimation or require white-box access to model…

Machine Learning · Computer Science 2025-02-21 Xinpeng Shou

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…

Machine Learning · Computer Science 2022-03-04 Felix Jimenez , Matthias Katzfuss

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…

Machine Learning · Computer Science 2025-12-17 Qi Chen , Fabio Ramos , Alán Aspuru-Guzik , Florian Shkurti

Multi-objective Bayesian optimization (MOBO) provides a principled framework for optimizing expensive black-box functions with multiple objectives. However, existing MOBO methods often struggle with coverage, scalability with respect to the…

Machine Learning · Computer Science 2026-04-20 Yaohong Yang , Sammie Katt , Samuel Kaski

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…

Machine Learning · Computer Science 2021-01-20 Martin Wistuba , Josif Grabocka

Computational models in fields such as computational neuroscience are often evaluated via stochastic simulation or numerical approximation. Fitting these models implies a difficult optimization problem over complex, possibly noisy parameter…

Machine Learning · Statistics 2017-11-03 Luigi Acerbi , Wei Ji Ma

Collaborative Optimization (CO) is a multidisciplinary design optimization (MDO) framework that decomposes large-scale engineering problems into parallel, independently solvable subsystems coordinated by a system-level optimizer. Its…

Optimization and Control · Mathematics 2026-05-08 Mohamed Ali Belhafnaoui , Youssef Diouane

Bayesian optimization (BO) aims to minimize a given blackbox function using a model that is updated whenever new evidence about the function becomes available. Here, we address the problem of BO under partially right-censored response data,…

Artificial Intelligence · Computer Science 2013-10-09 Frank Hutter , Holger Hoos , Kevin Leyton-Brown

Black-box zero-th order optimization is a central primitive for applications in fields as diverse as finance, physics, and engineering. In a common formulation of this problem, a designer sequentially attempts candidate solutions, receiving…

Machine Learning · Computer Science 2024-07-08 Yunchuan Zhang , Sangwoo Park , Osvaldo Simeone

Sample efficiency is one of the key factors when applying policy search to real-world problems. In recent years, Bayesian Optimization (BO) has become prominent in the field of robotics due to its sample efficiency and little prior…

Robotics · Computer Science 2020-11-19 Lukas P. Fröhlich , Melanie N. Zeilinger , Edgar D. Klenske