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Selecting the optimal combination of a machine learning (ML) algorithm and its hyper-parameters is crucial for the development of high-performance ML systems. However, since the combination of ML algorithms and hyper-parameters is enormous,…

Machine Learning · Computer Science 2025-02-14 Kazuki Ishikawa , Ryota Ozaki , Yohei Kanzaki , Ichiro Takeuchi , Masayuki Karasuyama

We consider the problem of offline black-box optimization, where the goal is to discover optimal designs (e.g., molecules or materials) from past experimental data. A key challenge in this setting is data scarcity: in many scientific…

Machine Learning · Computer Science 2026-05-22 Azza Fadhel , The Hung Tran , Trong Nghia Hoang , Jana Doppa

This paper describes a simple, but effective sampling method for optimizing and learning a discrete approximation (or surrogate) of a multi-dimensional function along a one-dimensional line segment of interest. The method does not rely on…

Optimization and Control · Mathematics 2023-07-21 Dimitri J. Papageorgiou , Jan Kronqvist , Krishnan Kumaran

The computational cost for high energy physics detector simulation in future experimental facilities is going to exceed the current available resources. To overcome this challenge, new ideas on surrogate models using machine learning…

Offline optimization is an important task in numerous material engineering domains where online experimentation to collect data is too expensive and needs to be replaced by an in silico maximization of a surrogate of the black-box function.…

Machine Learning · Computer Science 2025-03-07 Manh Cuong Dao , Phi Le Nguyen , Thao Nguyen Truong , Trong Nghia Hoang

We introduce a deep learning accelerated methodology to solve PDE-based Bayesian inverse problems with guaranteed accuracy. This is motivated by the ill-posed problem of inferring a spatio-temporal heat-flux parameter known as the Biot…

Numerical Analysis · Mathematics 2023-06-06 Teo Deveney , Eike Mueller , Tony Shardlow

Conjugate heat transfer (CHT) analyses are vital for the design of many energy systems. However, high-fidelity CHT numerical simulations are computationally intensive, which limits their applications such as design optimization, where…

Computational Engineering, Finance, and Science · Computer Science 2024-12-19 Takiah Ebbs-Picken , David A. Romero , Carlos M. Da Silva , Cristina H. Amon

A surrogate model approximates the outputs of a solver of Partial Differential Equations (PDEs) with a low computational cost. In this article, we propose a method to build learning-based surrogates in the context of parameterized PDEs,…

Machine Learning · Computer Science 2024-06-28 Alejandro Ribés , Nawfal Benchekroun , Théo Delagnes

Surrogate task based methods have recently shown great promise for unsupervised image anomaly detection. However, there is no guarantee that the surrogate tasks share the consistent optimization direction with anomaly detection. In this…

Computer Vision and Pattern Recognition · Computer Science 2020-12-10 Fei Ye , Huangjie Zheng , Chaoqin Huang , Ya Zhang

In this paper, we propose a surrogate-assisted evolutionary algorithm (EA) for hyperparameter optimization of machine learning (ML) models. The proposed STEADE model initially estimates the objective function landscape using RadialBasis…

Neural and Evolutionary Computing · Computer Science 2020-12-14 Subhodip Biswas , Adam D Cobb , Andreea Sistrunk , Naren Ramakrishnan , Brian Jalaian

Deep learning has proven to be effective in a wide variety of loss minimization problems. However, many applications of interest, like minimizing projected Bellman error and min-max optimization, cannot be modelled as minimizing a scalar…

Machine Learning · Computer Science 2025-05-27 Ryan D'Orazio , Danilo Vucetic , Zichu Liu , Junhyung Lyle Kim , Ioannis Mitliagkas , Gauthier Gidel

During the design process of an autonomous underwater vehicle (AUV), the pressure vessel has a critical role. The pressure vessel contains dry electronics, power sources, and other sensors that can not be flooded. A traditional design…

Machine Learning · Computer Science 2022-07-12 Harsh Vardhan , Janos Sztipanovits

We employ an evolutionary optimization framework that perturbs initial states to generate informative and diverse policy demonstrations. A joint surrogate fitness function guides the optimization by combining local diversity, behavioral…

Machine Learning · Computer Science 2025-04-22 Philipp Altmann , Céline Davignon , Maximilian Zorn , Fabian Ritz , Claudia Linnhoff-Popien , Thomas Gabor

Deep learning has been widely applied to solve partial differential equations (PDEs) in computational fluid dynamics. Recent research proposed a PDE correction framework that leverages deep learning to correct the solution obtained by a PDE…

Machine Learning · Computer Science 2024-04-30 Shaocong Ma , James Diffenderfer , Bhavya Kailkhura , Yi Zhou

Surrogate algorithms such as Bayesian optimisation are especially designed for black-box optimisation problems with expensive objectives, such as hyperparameter tuning or simulation-based optimisation. In the literature, these algorithms…

Machine Learning · Computer Science 2024-03-14 Laurens Bliek , Arthur Guijt , Rickard Karlsson , Sicco Verwer , Mathijs de Weerdt

Modeling the evolution of physical systems is critical to many applications in science and engineering. As the evolution of these systems is governed by partial differential equations (PDEs), there are a number of computational simulations…

Machine Learning · Computer Science 2025-03-17 Bharat Srikishan , Daniel O'Malley , Mohamed Mehana , Nicholas Lubbers , Nikhil Muralidhar

Surrogate models are used to alleviate the computational burden in engineering tasks, which require the repeated evaluation of computationally demanding models of physical systems, such as the efficient propagation of uncertainties. For…

Machine Learning · Statistics 2022-09-28 Felix Schneider , Iason Papaioannou , Gerhard Müller

Recently, several optimization methods have been successfully applied to the hyperparameter optimization of deep neural networks (DNNs). The methods work by modeling the joint distribution of hyperparameter values and corresponding error.…

Machine Learning · Computer Science 2016-08-02 Ilija Ilievski , Jiashi Feng

Recent Meta-Black-Box Optimization (MetaBBO) approaches have shown possibility of enhancing the optimization performance through learning meta-level policies to dynamically configure low-level optimizers. However, existing MetaBBO…

Machine Learning · Computer Science 2025-03-25 Zeyuan Ma , Zhiyang Huang , Jiacheng Chen , Zhiguang Cao , Yue-Jiao Gong