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Many engineering and scientific workflows rely on expensive black-box evaluations, requiring sequential decisions that must both improve task performance and reduce uncertainty. Bayesian optimization (BO) and Bayesian experimental design…

Machine Learning · Computer Science 2026-05-14 Yingke Li , Anjali Parashar , Enlu Zhou , Chuchu Fan

Bayesian optimization (BO) is a popular method for optimizing expensive-to-evaluate black-box functions. BO budgets are typically given in iterations, which implicitly assumes each evaluation has the same cost. In fact, in many BO…

Machine Learning · Computer Science 2021-06-14 Eric Hans Lee , David Eriksson , Valerio Perrone , Matthias Seeger

Bayesian optimization (BO) offers an efficient pipeline for optimizing black-box functions with the help of a Gaussian process prior and an acquisition function (AF). Recently, in the context of single-objective BO, learning-based AFs…

Machine Learning · Computer Science 2025-05-30 Yu-Heng Hung , Kai-Jie Lin , Yu-Heng Lin , Chien-Yi Wang , Cheng Sun , Ping-Chun Hsieh

Bayesian optimization (BO) is a popular approach for optimizing expensive-to-evaluate black-box objective functions. An important challenge in BO is its application to high-dimensional search spaces due in large part to the curse of…

Machine Learning · Computer Science 2025-05-27 Wei-Ting Tang , Joel A. Paulson

Energy systems optimization problems are complex due to strongly non-linear system behavior and multiple competing objectives, e.g. economic gain vs. environmental impact. Moreover, a large number of input variables and different variable…

Day-ahead unit commitment (UC) is a fundamental task for power system operators, where generator statuses and power dispatch are determined based on the forecasted nodal net demands. The uncertainty inherent in renewables and load…

Systems and Control · Electrical Eng. & Systems 2024-08-12 Xuan He , Honglin Wen , Yufan Zhang , Yize Chen , Danny H. K. Tsang

In contrast to single-objective optimization (SOO), multi-objective optimization (MOO) requires an optimizer to find the Pareto frontier, a subset of feasible solutions that are not dominated by other feasible solutions. In this paper, we…

Machine Learning · Computer Science 2024-08-13 Yiyang Zhao , Linnan Wang , Kevin Yang , Tianjun Zhang , Tian Guo , Yuandong Tian

In this paper we develop two approaches to find minmax robust efficient solutions for multi-objective combinatorial optimization problems with cardinality-constrained uncertainty. First, we extend an algorithm of Bertsimas and Sim (2003)…

Optimization and Control · Mathematics 2017-01-24 Andrea Raith , Marie Schmidt , Anita Schöbel , Lisa Thom

Bayesian optimization is a popular framework for the optimization of black box functions. Multifidelity methods allows to accelerate Bayesian optimization by exploiting low-fidelity representations of expensive objective functions. Popular…

Machine Learning · Computer Science 2024-07-08 Francesco Di Fiore , Laura Mainini

Many real world scientific and industrial applications require optimizing multiple competing black-box objectives. When the objectives are expensive-to-evaluate, multi-objective Bayesian optimization (BO) is a popular approach because of…

Machine Learning · Computer Science 2022-06-17 Samuel Daulton , David Eriksson , Maximilian Balandat , Eytan Bakshy

Machine learning methods have been used to accelerate the molecule optimization process. However, efficient search for optimized molecules satisfying several properties with scarce labeled data remains a challenge for machine learning…

Biomolecules · Quantitative Biology 2022-12-20 Xin Xia , Yansen Su , Chunhou Zheng , Xiangxiang Zeng

Black box optimization requires specifying a search space to explore for solutions, e.g. a d-dimensional compact space, and this choice is critical for getting the best results at a reasonable budget. Unfortunately, determining a high…

Machine Learning · Computer Science 2021-12-20 Setareh Ariafar , Justin Gilmer , Zachary Nado , Jasper Snoek , Rodolphe Jenatton , George E. Dahl

Multi-Objective Optimization (MOO) techniques have become increasingly popular in recent years due to their potential for solving real-world problems in various fields, such as logistics, finance, environmental management, and engineering.…

Neural and Evolutionary Computing · Computer Science 2024-07-15 Noor A. Rashed , Yossra H. Ali , Tarik A. Rashid , A. Salih

We present a novel approach to help decision-makers efficiently identify preferred solutions from the Pareto set of a multi-objective optimization problem. Our method uses a Bayesian model to estimate the decision-maker's utility function…

Machine Learning · Statistics 2025-11-13 Felix Huber , Sebastian Rojas Gonzalez , Raul Astudillo

Molecular optimization, which aims to discover improved molecules from a vast chemical search space, is a critical step in chemical development. Various artificial intelligence technologies have demonstrated high effectiveness and…

Chemical Physics · Physics 2024-11-26 Xin Xia , Yajie Zhang , Xiangxiang Zeng , Xingyi Zhang , Chunhou Zheng , Yansen Su

In today's uncertain and competitive market, where enterprises are subjected to increasingly shortened product life-cycles and frequent volume changes, reconfigurable manufacturing systems (RMS) applications play a significant role in the…

Systems and Control · Electrical Eng. & Systems 2023-01-02 Carlos Alberto Barrera-Diaz , Amir Nourmohammdi , Henrik Smedberg , Tehseen Aslam , Amos H. C. Ng

Optimisation problems often have multiple conflicting objectives that can be computationally and/or financially expensive. Mono-surrogate Bayesian optimisation (BO) is a popular model-based approach for optimising such black-box functions.…

Machine Learning · Computer Science 2022-08-11 George De Ath , Tinkle Chugh , Alma A. M. Rahat

Traditional robust multi-objective optimization methods typically prioritize convergence while treating robustness as a secondary consideration. This approach can yield solutions that are not genuinely robust optimal under noise-affected…

Computational Engineering, Finance, and Science · Computer Science 2025-12-01 Lihong Xu , Wenxiang Jiang

Multi-fidelity Bayesian optimization (MFBO) accelerates the search for the global optimum of black-box functions by integrating inexpensive, low-fidelity approximations. The central task of an MFBO policy is to balance the cost-efficiency…

Machine Learning · Computer Science 2026-02-03 Md Abir Hossen , Mohammad Ali Javidian , Vignesh Narayanan , Jason M. O'Kane , Pooyan Jamshidi

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…

Machine Learning · Computer Science 2022-03-23 Zhiyuan Jerry Lin , Raul Astudillo , Peter I. Frazier , Eytan Bakshy
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