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The optimization of functional materials is important to enhance their properties, but their complex geometries pose great challenges to optimization. Data-driven algorithms efficiently navigate such complex design spaces by learning…

Computational Engineering, Finance, and Science · Computer Science 2025-06-05 Seongmin Kim , In-Saeng Suh

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework…

Machine Learning · Computer Science 2023-06-09 Jonathan Wilder Lavington , Sharan Vaswani , Reza Babanezhad , Mark Schmidt , Nicolas Le Roux

Offline optimization is an emerging problem in many experimental engineering domains including protein, drug or aircraft design, where online experimentation to collect evaluation data is too expensive or dangerous. To avoid that, one has…

Machine Learning · Computer Science 2024-05-10 Yassine Chemingui , Aryan Deshwal , Trong Nghia Hoang , Janardhan Rao Doppa

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

Optimal actuator and control design is studied as a multi-level optimisation problem, where the actuator design is evaluated based on the performance of the associated optimal closed loop. The evaluation of the optimal closed loop for a…

Optimization and Control · Mathematics 2024-02-13 Dante Kalise , Estefanía Loayza-Romero , Kirsten A. Morris , Zhengang Zhong

We are interested in assessing the use of neural networks as surrogate models to approximate and minimize objective functions in optimization problems. While neural networks are widely used for machine learning tasks such as classification…

Machine Learning · Computer Science 2023-11-22 Tommaso Giovannelli , Oumaima Sohab , Luis Nunes Vicente

Despite the recent progress in hyperparameter optimization (HPO), available benchmarks that resemble real-world scenarios consist of a few and very large problem instances that are expensive to solve. This blocks researchers and…

Machine Learning · Computer Science 2019-11-26 Aaron Klein , Zhenwen Dai , Frank Hutter , Neil Lawrence , Javier Gonzalez

Data-driven optimization has found many successful applications in the real world and received increased attention in the field of evolutionary optimization. Most existing algorithms assume that the data used for optimization is always…

Neural and Evolutionary Computing · Computer Science 2021-06-24 Jinjin Xu , Yaochu Jin , Wenli Du

We demonstrate the adaption of three established methods to the field of surrogate machine learning model development. These methods are data augmentation, custom loss functions and transfer learning. Each of these methods have seen…

Machine Learning · Computer Science 2022-11-04 H. Rhys Jones , Tingting Mu , Andrei C. Popescu , Yusuf Sulehman

Agent-based modeling (ABM) is a powerful computational approach for studying complex biological and biomedical systems, yet its widespread use remains limited by significant computational demands. As models become increasingly…

Quantitative Methods · Quantitative Biology 2025-04-17 Kerri-Ann Norton , Daniel Bergman , Harsh Vardhan Jain , Trachette Jackson

In this contribution, we develop an efficient surrogate modeling framework for simulation-based optimization of enhanced oil recovery, where we particularly focus on polymer flooding. The computational approach is based on an adaptive…

Numerical Analysis · Mathematics 2022-03-04 Tim Keil , Hendrik Kleikamp , Rolf J Lorentzen , Micheal B Oguntola , Mario Ohlberger

The highly sparse activations in Spiking Neural Networks (SNNs) can provide tremendous energy efficiency benefits when carefully exploited in hardware. The behavior of sparsity in SNNs is uniquely shaped by the dataset and training…

Neural and Evolutionary Computing · Computer Science 2024-02-12 Ilkin Aliyev , Tosiron Adegbija

Activation function has a significant impact on the dynamics, convergence, and performance of deep neural networks. The search for a consistent and high-performing activation function has always been a pursuit during deep learning model…

Computer Vision and Pattern Recognition · Computer Science 2024-09-17 Abdur Rahman , Lu He , Haifeng Wang

Bayesian optimization has been shown to be a powerful tool for solving black box problems during online accelerator optimization. The major advantage of Bayesian based optimization techniques is the ability to include prior information…

Accelerator Physics · Physics 2022-11-17 Connie Xu , Ryan Roussel , Auralee Edelen

Active learning is a promising paradigm to reduce the labeling cost by strategically requesting labels to improve model performance. However, existing active learning methods often rely on expensive acquisition function to compute,…

Machine Learning · Computer Science 2023-10-27 Zixin Ding , Si Chen , Ruoxi Jia , Yuxin Chen

Systematic exploration of Agent-Based Models (ABMs) is challenged by the curse of dimensionality and their inherent stochasticity. We present a multi-stage pipeline integrating the systematic design of experiments with machine learning…

Machine Learning · Computer Science 2026-04-07 Paul Saves , Matthieu Mastio , Nicolas Verstaevel , Benoit Gaudou

In the literature on deep neural networks, there is considerable interest in developing activation functions that can enhance neural network performance. In recent years, there has been renewed scientific interest in proposing activation…

Machine Learning · Computer Science 2023-04-20 Mohamed Fakhfakh , Lotfi Chaari

In this paper, we study optimization methods consisting of iteratively minimizing surrogates of an objective function. By proposing several algorithmic variants and simple convergence analyses, we make two main contributions. First, we…

Machine Learning · Statistics 2013-05-15 Julien Mairal

Real-world optimisation problems typically have objective functions which cannot be expressed analytically. These optimisation problems are evaluated through expensive physical experiments or simulations. Cheap approximations of the…

Neural and Evolutionary Computing · Computer Science 2022-11-01 Mohamed Z. Variawa , Terence L. Van Zyl , Matthew Woolway

This paper presents a novel methodology that uses surrogate models in the form of neural networks to reduce the computation time of simulation-based optimization of a reference trajectory. Simulation-based optimization is necessary when…

Optimization and Control · Mathematics 2023-03-31 Evelyn Ruff , Rebecca Russell , Matthew Stoeckle , Piero Miotto , Jonathan P. How