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Optimization of complex functions, such as the output of computer simulators, is a difficult task that has received much attention in the literature. A less studied problem is that of optimization under unknown constraints, i.e., when the…

Methodology · Statistics 2010-07-06 Robert B. Gramacy , Herbert K. H. Lee

Bayesian optimization (BO) is a powerful technology for optimizing noisy expensive-to-evaluate black-box functions, with a broad range of real-world applications in science, engineering, economics, manufacturing, and beyond. In this paper,…

Machine Learning · Computer Science 2024-01-30 Joel A. Paulson , Calvin Tsay

We consider a multi-objective optimization problem with objective functions that are expensive to evaluate. The decision maker (DM) has unknown preferences, and so the standard approach is to generate an approximation of the Pareto front…

Machine Learning · Computer Science 2021-05-28 Juan Ungredda , Mariapia Marchi , Teresa Montrone , Juergen Branke

Bayesian optimization (BO) is a powerful approach for seeking the global optimum of expensive black-box functions and has proven successful for fine tuning hyper-parameters of machine learning models. However, BO is practically limited to…

Machine Learning · Statistics 2020-09-28 Riccardo Moriconi , Marc P. Deisenroth , K. S. Sesh Kumar

Navigation among movable obstacles (NAMO) is a critical task in robotics, often challenged by real-world uncertainties such as observation noise, model approximations, action failures, and partial observability. Existing solutions…

Robotics · Computer Science 2025-10-13 Kai Zhang , Eric Lucet , Julien Alexandre Dit Sandretto , Shoubin Chen , David Filliat

In materials informatics, searching for chemical materials with desired properties is challenging due to the vastness of the chemical space. Moreover, the high cost of evaluating properties necessitates a search with a few clues. In…

Quantum Physics · Physics 2023-12-18 Mikiya Doi , Yoshihiro Nakao , Takuro Tanaka , Masami Sako , Masayuki Ohzeki

Bayesian optimization (BO) is increasingly employed in critical applications such as materials design and drug discovery. An increasingly popular strategy in BO is to forgo the sole reliance on high-fidelity data and instead use an ensemble…

Machine Learning · Statistics 2023-03-22 Zahra Zanjani Foumani , Mehdi Shishehbor , Amin Yousefpour , Ramin Bostanabad

Single-objective black box optimization (also known as zeroth-order optimization) is the process of minimizing a scalar objective $f(x)$, given evaluations at adaptively chosen inputs $x$. In this paper, we consider multi-objective…

Machine Learning · Computer Science 2020-06-11 Daniel Golovin , Qiuyi Zhang

Multi-objective optimization is a crucial matter in computer systems design space exploration because real-world applications often rely on a trade-off between several objectives. Derivatives are usually not available or impractical to…

Machine Learning · Computer Science 2019-07-26 Luigi Nardi , David Koeplinger , Kunle Olukotun

This paper introduces a modular framework for Mixed-variable and Combinatorial Bayesian Optimization (MCBO) to address the lack of systematic benchmarking and standardized evaluation in the field. Current MCBO papers often introduce…

Machine Learning · Computer Science 2023-12-12 Kamil Dreczkowski , Antoine Grosnit , Haitham Bou Ammar

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

High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…

Machine Learning · Computer Science 2025-11-13 Jie Chen , Pengfei Ou , Yuxin Chang , Hengrui Zhang , Xiao-Yan Li , Edward H. Sargent , Wei Chen

We propose a novel Bayesian Optimization approach for black-box functions with an environmental variable whose value determines the tradeoff between evaluation cost and the fidelity of the evaluations. Further, we use a novel approach to…

Machine Learning · Statistics 2018-05-16 Mark McLeod , Michael A. Osborne , Stephen J. Roberts

Bayesian optimization (BO) is a sample-efficient approach for tuning design parameters to optimize expensive-to-evaluate, black-box performance metrics. In many manufacturing processes, the design parameters are subject to random input…

Machine Learning · Computer Science 2022-06-06 Samuel Daulton , Sait Cakmak , Maximilian Balandat , Michael A. Osborne , Enlu Zhou , Eytan Bakshy

Design optimization under uncertainty is notoriously difficult when the objective function is expensive to evaluate. State-of-the-art techniques, e.g, stochastic optimization or sampling average approximation, fail to learn exploitable…

Optimization and Control · Mathematics 2019-06-20 Piyush Pandita , Ilias Bilionis , Jitesh Panchal

To more flexibly balance between exploration and exploitation, a new meta-heuristic method based on Uncertainty Principle concepts is proposed in this paper. UP is is proved effective in multiple branches of science. In the branch of…

Neural and Evolutionary Computing · Computer Science 2020-06-18 Mojtaba Moattari , Mohammad Hassan Moradi , Emad Roshandel

Selecting an optimal set of exemplars is critical for good performance of in-context learning. However, prior exemplar search methods narrowly optimize for predictive accuracy, critically neglecting model calibration--a key determinant of…

Machine Learning · Computer Science 2025-10-02 Gaoxiang Luo , Aryan Deshwal

The core challenge of high-dimensional and expensive black-box optimization (BBO) is how to obtain better performance faster with little function evaluation cost. The essence of the problem is how to design an efficient optimization…

Machine Learning · Computer Science 2023-07-26 Xiaobin Li , Kai Wu , Xiaoyu Zhang , Handing Wang , Jing Liu

Creating meaningful interpretations for black-box machine learning models involves balancing two often conflicting objectives: accuracy and explainability. Exploring the trade-off between these objectives is essential for developing…

Machine Learning · Computer Science 2025-08-22 Aniruddha Joshi , Supratik Chakraborty , S Akshay , Shetal Shah , Hazem Torfah , Sanjit Seshia

This work introduces a novel blackbox optimization algorithm for computationally expensive constrained multi-fidelity problems. When applying a direct search method to such problems, the scarcity of feasible points may lead to numerous…

Optimization and Control · Mathematics 2025-04-09 Stéphane Alarie , Charles Audet , Miguel Diago , Sébastien Le Digabel , Xavier Lebeuf