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Global optimization of expensive functions has important applications in physical and computer experiments. It is a challenging problem to develop efficient optimization scheme, because each function evaluation can be costly and the…

Machine Learning · Statistics 2020-01-22 Ray-Bing Chen , Yuan Wang , C. F. Jeff Wu

Generative molecular optimization aims to design molecules with properties surpassing those of existing compounds. However, such candidates are rare and expensive to evaluate, yielding sample efficiency essential. Additionally, surrogate…

Bayesian optimization (BO) has well-documented merits for optimizing black-box functions with an expensive evaluation cost. Such functions emerge in applications as diverse as hyperparameter tuning, drug discovery, and robotics. BO hinges…

Machine Learning · Statistics 2026-05-28 Qin Lu , Konstantinos D. Polyzos , Bingcong Li , Georgios B. Giannakis

Parallel surrogate optimization algorithms have proven to be efficient methods for solving expensive noisy optimization problems. In this work we develop a new parallel surrogate optimization algorithm (ProSRS), using a novel tree-based…

Optimization and Control · Mathematics 2019-08-22 Chenchao Shou , Matthew West

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

Optimal subset selection is an important task that has numerous algorithms designed for it and has many application areas. STPGA contains a special genetic algorithm supplemented with a tabu memory property (that keeps track of previously…

Methodology · Statistics 2017-02-28 Deniz Akdemir

As we know, some global optimization problems cannot be solved using analytic methods, so numeric/algorithmic approaches are used to find near to the optimal solutions for them. A stochastic global optimization algorithm (SGoal) is an…

Artificial Intelligence · Computer Science 2017-06-08 Jonatan Gomez

We present a multi-objective evolutionary optimization algorithm that uses Gaussian process (GP) regression-based models to select trial solutions in a multi-generation iterative procedure. In each generation, a surrogate model is…

Neural and Evolutionary Computing · Computer Science 2020-05-22 Xiaobiao Huang , Minghao Song , Zhe Zhang

We present a framework for automatically structuring and training fast, approximate, deep neural surrogates of stochastic simulators. Unlike traditional approaches to surrogate modeling, our surrogates retain the interpretable structure and…

Gradient-free optimization methods, such as surrogate based optimization (SBO) methods, and genetic (GAs), or evolutionary (EAs) algorithms have gained popularity in the field of constrained optimization of expensive black-box functions.…

Optimization and Control · Mathematics 2021-07-22 Ahmed Abouhussein , Nusrat Islam , Yulia T. Peet

In NeuroEvolution, the topologies of artificial neural networks are optimized with evolutionary algorithms to solve tasks in data regression, data classification, or reinforcement learning. One downside of NeuroEvolution is the large amount…

Neural and Evolutionary Computing · Computer Science 2019-02-12 Jörg Stork , Martin Zaefferer , Thomas Bartz-Beielstein

Surrogate models are often used as computationally efficient approximations to complex simulation models, enabling tasks such as solving inverse problems, sensitivity analysis, and probabilistic forward predictions, which would otherwise be…

Machine Learning · Statistics 2026-05-13 Philipp Reiser , Paul-Christian Bürkner , Anneli Guthke

Metasurfaces offer a flexible framework for the manipulation of light properties in the realm of thin film optics. Specifically, the polarization of light can be effectively controlled through the use of thin phase plates. This study aims…

Hyperparameter optimization (HPO) is generally treated as a bi-level optimization problem that involves fitting a (probabilistic) surrogate model to a set of observed hyperparameter responses, e.g. validation loss, and consequently…

Machine Learning · Computer Science 2021-10-18 Hadi S. Jomaa , Jonas Falkner , Lars Schmidt-Thieme

We are interested in building low-dimensional surrogate models to reduce optimization costs, while having theoretical guarantees that the optimum will satisfy the constraints of the full-size model, by making conservative approximations.…

Numerical Analysis · Mathematics 2025-11-12 Philippe-André Luneau

Addressing real-world optimization challenges requires not only advanced metaheuristics but also continuous refinement of their internal mechanisms. This paper explores the integration of machine learning in the form of neural surrogate…

Neural and Evolutionary Computing · Computer Science 2026-03-31 Tomohiro Harada , Enrique Alba , Gabriel Luque

An efficient team is essential for the company to successfully complete new projects. To solve the team formation problem considering person-job matching (TFP-PJM), a 0-1 integer programming model is constructed, which considers both…

Neural and Evolutionary Computing · Computer Science 2023-04-11 Yangyang Guo , Hao Wang , Lei He , Witold Pedrycz , P. N. Suganthan , Yanjie Song

Particle Swarm Optimization (PSO) has emerged as a powerful metaheuristic global optimization approach over the past three decades. Its appeal lies in its ability to tackle complex multidimensional problems that defy conventional…

Neural and Evolutionary Computing · Computer Science 2023-12-18 Arun K Pujari , Sowmini Devi Veeramachaneni

In this study we address existing deficiencies in the literature on applications of Particle Swarm Optimization to generate optimal designs. We present the results of a large computer study in which we bench-mark both efficiency and…

Neural and Evolutionary Computing · Computer Science 2022-06-15 Stephen J. Walsh , John J. Borkowski

Hyperparameter optimization is the process of identifying the appropriate hyperparameter configuration of a given machine learning model with regard to a given learning task. For smaller data sets, an exhaustive search is possible; However,…

Machine Learning · Computer Science 2022-09-30 Blaž Škrlj , Adi Schwartz , Jure Ferlež , Davorin Kopič , Naama Ziporin