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Bayesian Optimization is a popular tool for tuning algorithms in automatic machine learning (AutoML) systems. Current state-of-the-art methods leverage Random Forests or Gaussian processes to build a surrogate model that predicts algorithm…

Machine Learning · Computer Science 2021-01-08 Jeroen van Hoof , Joaquin Vanschoren

Black-box optimization (BBO) has a broad range of applications, including automatic machine learning, experimental design, and database knob tuning. However, users still face challenges when applying BBO methods to their problems at hand…

Machine Learning · Computer Science 2024-05-17 Huaijun Jiang , Yu Shen , Yang Li , Beicheng Xu , Sixian Du , Wentao Zhang , Ce Zhang , Bin Cui

This paper develops a surrogate model refinement approach for the simulation of dynamical systems and the solution of optimization problems governed by dynamical systems in which surrogates replace expensive-to-compute state- and…

Optimization and Control · Mathematics 2025-09-08 Jonathan R. Cangelosi , Matthias Heinkenschloss

Global optimization of black-box functions is challenging in high dimensions. We introduce a conceptual adaptive random search framework, Branching Adaptive Surrogate Search Optimization (BASSO), that combines partitioning and surrogate…

Optimization and Control · Mathematics 2025-04-28 Pariyakorn Maneekul , Zelda B. Zabinsky , Giulia Pedrielli

We formulate the loop-free, binary superoptimization task as a stochastic search problem. The competing constraints of transformation correctness and performance improvement are encoded as terms in a cost function, and a Markov Chain Monte…

Performance · Computer Science 2012-11-06 Eric Schkufza , Rahul Sharma , Alex Aiken

Industrial experimental designs frequently lack optimal space-filling properties, rendering them unrepresentative. This study presents a comprehensive methodology to refine existing designs by enhancing coverage quality while optimizing…

Optimization and Control · Mathematics 2026-04-02 Thomas Bartz-Beielstein , Eva Bartz , Alexander Hinterleitner , Christoph Leitenmeier , Ihab Abd El Hussein

Balancing competing objectives is omnipresent across disciplines, from drug design to autonomous systems. Multi-objective Bayesian optimization is a promising solution for such expensive, black-box problems: it fits probabilistic surrogates…

Machine Learning · Computer Science 2026-05-13 Xinyu Zhang , Conor Hassan , Julien Martinelli , Daolang Huang , Samuel Kaski

Bayesian optimization (BO) is widely used for black-box optimization problems, and have been shown to perform well in various real-world tasks. However, most of the existing BO methods aim to learn the optimal solution, which may become…

Machine Learning · Computer Science 2023-10-20 Xiaobin Song , Benben Jiang

Black-box optimization (BBO) underpins advances in domains such as AutoML and Materials Informatics, yet implementations of algorithms and benchmarks remain fragmented across research communities. We introduce OptunaHub…

Machine Learning · Computer Science 2026-04-21 Yoshihiko Ozaki , Shuhei Watanabe , Toshihiko Yanase

Two-stage stochastic optimization is a framework for modeling uncertainty, where we have a probability distribution over possible realizations of the data, called scenarios, and decisions are taken in two stages: we make first-stage…

Data Structures and Algorithms · Computer Science 2023-10-25 Andre Linhares , Chaitanya Swamy

For a wide range of applications the structure of systems like Neural Networks or complex simulations, is unknown and approximation is costly or even impossible. Black-box optimization seeks to find optimal (hyper-) parameters for these…

Machine Learning · Computer Science 2023-09-06 Janina Schreiber , Damar Wicaksono , Michael Hecht

StructOpt, an open-source structure optimization suite, applies genetic algorithm and particle swarm methods to obtain atomic structures that minimize an objective function. The objective function typically consists of the energy and the…

Computational Physics · Physics 2019-01-10 Jason J. Maldonis , Zhongnan Xu , Zhewen Song , Min Yu , Tam Mayeshiba , Dane Morgan , Paul M. Voyles

Homotopy optimization is a traditional method to deal with a complicated optimization problem by solving a sequence of easy-to-hard surrogate subproblems. However, this method can be very sensitive to the continuation schedule design and…

Machine Learning · Computer Science 2023-07-25 Xi Lin , Zhiyuan Yang , Xiaoyuan Zhang , Qingfu Zhang

With the development of artificial intelligence, simulation-based optimization problems, which present a significant challenge in the process systems engineering community, are increasingly being addressed with the surrogate-based…

Optimization and Control · Mathematics 2025-01-30 Zixuan Zhang , Xiaowei Song , Yujiao Zeng , Jie Li , Yaling Nie , Min Zhu , Jianhua Chen , Linmin Wang , Xin Xiao

Preferential Bayesian Optimization (PBO) is a sample-efficient method to learn latent user utilities from preferential feedback over a pair of designs. It relies on a statistical surrogate model for the latent function, usually a Gaussian…

Machine Learning · Statistics 2025-03-04 Xinyu Zhang , Daolang Huang , Samuel Kaski , Julien Martinelli

Many combinatorial optimization problems entail a number of hierarchically dependent optimization problems. An often used solution is to associate a suitably large cost with each individual optimization problem, such that the solution of…

Logic in Computer Science · Computer Science 2009-04-02 Josep Argelich , Ines Lynce , Joao Marques-Silva

Black-box and preference-based optimization algorithms are global optimization procedures that aim to find the global solutions of an optimization problem using, respectively, the least amount of function evaluations or sample comparisons…

Optimization and Control · Mathematics 2022-02-04 Davide Previtali , Mirko Mazzoleni , Antonio Ferramosca , Fabio Previdi

Recently surrogate functions based on the tail inequalities were developed to evaluate the chance constraints in the context of evolutionary computation and several Pareto optimization algorithms using these surrogates were successfully…

Artificial Intelligence · Computer Science 2024-04-19 Xiankun Yan , Aneta Neumann , Frank Neumann

The surrogate-assisted optimization algorithm is a promising approach for solving expensive multi-objective optimization problems. However, most existing surrogate-assisted multi-objective optimization algorithms have three main drawbacks:…

Neural and Evolutionary Computing · Computer Science 2018-11-06 Xi Lin , Hui-Ling Zhen , Zhenhua Li , Qingfu Zhang , Sam Kwong

Offline black-box optimization aims to discover novel designs with high property scores using only a static dataset, a task fundamentally challenged by the out-of-distribution (OOD) extrapolation problem. Existing approaches typically…

Machine Learning · Computer Science 2026-05-22 Yonghan Yang , Ye Yuan , Zipeng Sun , Linfeng Du , Bowei He , Haolun Wu , Can Chen , Xue Liu