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Bayesian optimization is a broadly applied methodology to optimize the expensive black-box function. Despite its success, it still faces the challenge from the high-dimensional search space. To alleviate this problem, we propose a novel…

Machine Learning · Computer Science 2020-10-20 Jingfan Chen , Guanghui Zhu , Chunfeng Yuan , Yihua Huang

The discovery of therapeutic molecules is fundamentally a multi-objective optimization problem. One formulation of the problem is to identify molecules that simultaneously exhibit strong binding affinity for a target protein, minimal…

Quantitative Methods · Quantitative Biology 2023-10-17 Jenna C. Fromer , David E. Graff , Connor W. Coley

In many applications, ranging from logistics to engineering, a designer is faced with a sequence of optimization tasks for which the objectives are in the form of black-box functions that are costly to evaluate. Furthermore, higher-fidelity…

Machine Learning · Computer Science 2025-01-09 Yunchuan Zhang , Sangwoo Park , Osvaldo Simeone

Various real-world scientific applications involve the mathematical modeling of complex uncertain systems with numerous unknown parameters. Accurate parameter estimation is often practically infeasible in such systems, as the available…

Machine Learning · Computer Science 2023-04-12 Qihua Chen , Xuejin Chen , Hyun-Myung Woo , Byung-Jun Yoon

In cases of uncertainty, a multi-class classifier preferably returns a set of candidate classes instead of predicting a single class label with little guarantee. More precisely, the classifier should strive for an optimal balance between…

Machine Learning · Computer Science 2020-05-28 Thomas Mortier , Marek Wydmuch , Krzysztof Dembczyński , Eyke Hüllermeier , Willem Waegeman

Bayesian Optimization (BO) is a popular approach to optimizing expensive-to-evaluate black-box functions. Despite the success of BO, its performance may decrease exponentially as the dimensionality increases. A common framework to tackle…

Machine Learning · Computer Science 2024-12-24 Quoc-Anh Hoang Nguyen , The Hung Tran

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

Bayesian optimization (BO) is a framework for global optimization of expensive-to-evaluate objective functions. Classical BO methods assume that the objective function is a black box. However, internal information about objective function…

Machine Learning · Computer Science 2022-01-04 Raul Astudillo , Peter I. Frazier

Deploying deep learning models requires taking into consideration neural network metrics such as model size, inference latency, and #FLOPs, aside from inference accuracy. This results in deep learning model designers leveraging…

Machine Learning · Computer Science 2024-08-20 Yiyang Zhao , Linnan Wang , Tian Guo

We present a framework to build a multiobjective algorithm from single-objective ones. This framework addresses the $p \times n$-dimensional problem of finding p solutions in an n-dimensional search space, maximizing an indicator by dynamic…

Optimization and Control · Mathematics 2019-04-19 Cheikh Touré , Nikolaus Hansen , Anne Auger , Dimo Brockhoff

Bayesian Optimization is the state of the art technique for the optimization of black boxes, i.e., functions where we do not have access to their analytical expression nor its gradients, they are expensive to evaluate and its evaluation is…

Artificial Intelligence · Computer Science 2021-01-13 Eduardo C. Garrido Merchán , Luis C. Jariego Pérez

Designing modern industrial systems requires balancing several competing objectives, such as profitability, resilience, and sustainability, while accounting for complex interactions between technological, economic, and environmental…

Machine Learning · Statistics 2026-02-12 Akshay Kudva , Wei-Ting Tang , Joel A. Paulson

Many challenges in science and engineering, such as drug discovery and communication network design, involve optimizing complex and expensive black-box functions across vast search spaces. Thus, it is essential to leverage existing data to…

Machine Learning · Computer Science 2024-12-04 Juncheng Dong , Zihao Wu , Hamid Jafarkhani , Ali Pezeshki , Vahid Tarokh

Bayesian Optimization (BO) is a popular framework for optimizing black-box functions. Despite its effectiveness, BO is often inefficient for high-dimensional problems due to the exponential growth of the search space, heterogeneity of the…

Optimization and Control · Mathematics 2026-05-08 Sourav Das , Debjani Chakraborty , Pabitra Mitra

Software configuration tuning is essential for optimizing a given performance objective (e.g., minimizing latency). Yet, due to the software's intrinsically complex configuration landscape and expensive measurement, there has been a rather…

Software Engineering · Computer Science 2024-03-18 Pengzhou Chen , Tao Chen , Miqing Li

The main objective of this paper is to outline a theoretical framework to analyse how humans' decision-making strategies under uncertainty manage the trade-off between information gathering (exploration) and reward seeking (exploitation). A…

Artificial Intelligence · Computer Science 2021-02-16 Antonio Candelieri , Andrea Ponti , Francesco Archetti

We consider black-box global optimization of time-consuming-to-evaluate functions on behalf of a decision-maker (DM) whose preferences must be learned. Each feasible design is associated with a time-consuming-to-evaluate vector of…

Machine Learning · Statistics 2020-03-05 Raul Astudillo , Peter I. Frazier

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.…

Methodology · Statistics 2021-05-20 Jakob Richter , Tim Friede , Jörg Rahnenführer

Multi-objective combinatorial optimization (MOCO) problems are prevalent in various real-world applications. Most existing neural MOCO methods rely on problem decomposition to transform an MOCO problem into a series of singe-objective…

Machine Learning · Computer Science 2025-01-28 Yongfan Lu , Zixiang Di , Bingdong Li , Shengcai Liu , Hong Qian , Peng Yang , Ke Tang , Aimin Zhou

In a standard setting of Bayesian optimization (BO), the objective function evaluation is assumed to be highly expensive. Multi-fidelity Bayesian optimization (MFBO) accelerates BO by incorporating lower fidelity observations available with…