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Coarse-grained (CG) force field models are extensively utilised in material simulations due to their scalability. Traditionally, these models are parameterized using hybrid strategies that integrate top-down and bottom-up approaches;…

In this paper, a new sequential surrogate-based optimization (SSBO) algorithm is developed, which aims to improve the global search ability and local search efficiency for the global optimization of expensive black-box models. The proposed…

Machine Learning · Statistics 2018-11-30 Chunlin Gong , Xu Li , Hua Su , Jinlei Guo , Liangxian Gu

In this work, we deal with the problem of computing a comprehensive front of efficient solutions in multi-objective portfolio optimization problems in presence of sparsity constraints. We start the discussion pointing out some weaknesses of…

Optimization and Control · Mathematics 2025-09-23 Arturo Annunziata , Matteo Lapucci , Pieluigi Mansueto , Davide Pucci

Hyperparameter tuning is a critical yet computationally expensive step in training neural networks, particularly when the search space is high dimensional and nonconvex. Metaheuristic optimization algorithms are often used for this purpose…

Neural and Evolutionary Computing · Computer Science 2026-01-22 Amaras Nazarians , Sachin Kumar

Bayesian Optimization (BO) is an effective approach for global optimization of black-box functions when function evaluations are expensive. Most prior works use Gaussian processes to model the black-box function, however, the use of kernels…

Machine Learning · Computer Science 2023-09-25 Dat Phan-Trong , Hung Tran-The , Sunil Gupta

We introduce a novel approach for discriminative classification using evolutionary algorithms. We first propose an algorithm to optimize the total loss value using a modified 0-1 loss function in a one-dimensional space for classification.…

Neural and Evolutionary Computing · Computer Science 2018-04-27 Mohammad Reza Bonyadi , David C. Reutens

Black-Box Optimization (BBO) methods can find optimal policies for systems that interact with complex environments with no analytical representation. As such, they are of interest in many Artificial Intelligence (AI) domains. Yet classical…

Machine Learning · Computer Science 2020-06-17 Mor Sinay , Elad Sarafian , Yoram Louzoun , Noa Agmon , Sarit Kraus

Graph Neural Networks (GNNs) can predict the performance of an industrial design quickly and accurately and be used to optimize its shape effectively. However, to fully explore the shape space, one must often consider shapes deviating…

Machine Learning · Computer Science 2023-10-03 Nikita Durasov , Artem Lukoyanov , Jonathan Donier , Pascal Fua

Bayesian Optimisation (BO) refers to a suite of techniques for global optimisation of expensive black box functions, which use introspective Bayesian models of the function to efficiently search for the optimum. While BO has been applied…

Gaussian process (GP) model based optimization is widely applied in simulation and machine learning. In general, it first estimates a GP model based on a few observations from the true response and then employs this model to guide the…

Machine Learning · Statistics 2021-07-08 Qun Meng , Songhao Wang , Szu Hui Ng

Bayesian optimization (BO) is a powerful framework for optimizing expensive black-box objectives, yet extending it to graph-structured domains remains challenging due to the discrete and combinatorial nature of graphs. Existing approaches…

Machine Learning · Computer Science 2025-11-12 Shu Hong , Yongsheng Mei , Mahdi Imani , Tian Lan

Multiscale topology optimization (M-TO) entails generating an optimal global topology, and an optimal set of microstructures at a smaller scale, for a physics-constrained problem. With the advent of additive manufacturing, M-TO has gained…

Computational Engineering, Finance, and Science · Computer Science 2022-04-15 Aaditya Chandrasekhar , Saketh Sridhara , Krishnan Suresh

In machine learning, nonconvex optimization problems with multiple local optimums are often encountered. Graduated Optimization Algorithm (GOA) is a popular heuristic method to obtain global optimums of nonconvex problems through…

Machine Learning · Computer Science 2017-07-11 Li Chen , Shuisheng Zhou , Zhuan Zhang

A great deal of research has been conducted in the consideration of meta-heuristic optimisation methods that are able to find global optima in settings that gradient based optimisers have traditionally struggled. Of these, so-called…

Neural and Evolutionary Computing · Computer Science 2023-05-01 Max D. Champneys , Timothy J. Rogers

This paper investigates group distributionally robust optimization (GDRO) with the goal of learning a model that performs well over $m$ different distributions. First, we formulate GDRO as a stochastic convex-concave saddle-point problem,…

Machine Learning · Computer Science 2024-11-21 Lijun Zhang , Haomin Bai , Peng Zhao , Tianbao Yang , Zhi-Hua Zhou

Recent advancements in quantum computing and quantum-inspired algorithms have sparked renewed interest in binary optimization. These hardware and software innovations promise to revolutionize solution times for complex problems. In this…

Bayesian Optimization (BO) is a well-established method for addressing black-box optimization problems. In many real-world scenarios, optimization often involves multiple functions, emphasizing the importance of leveraging data and learned…

Machine Learning · Computer Science 2025-03-11 Khoa Nguyen , Viet Huynh , Binh Tran , Tri Pham , Tin Huynh , Thin Nguyen

Small data learning problems are characterized by a significant discrepancy between the limited amount of response variable observations and the large feature space dimension. In this setting, the common learning tools struggle to identify…

Machine Learning · Computer Science 2023-10-31 Edoardo Vecchi , Davide Bassetti , Fabio Graziato , Lukas Pospisil , Illia Horenko

It is known that the set of perturbed data is key in robust optimization (RO) modelling. Distributionally robust optimization (DRO) is a methodology used for optimization problems affected by random parameters with uncertain probability…

Optimization and Control · Mathematics 2022-05-09 Yueyao Li , Wenxun Xing

Optimization of very expensive black-box functions requires utilization of maximum information gathered by the process of optimization. Model Guided Sampling Optimization (MGSO) forms a more robust alternative to Jones'…

Neural and Evolutionary Computing · Computer Science 2015-09-01 Lukas Bajer , Martin Holena
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