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In many mechanistic medical, biological, physical and engineered spatiotemporal dynamic models the numerical solution of partial differential equations (PDEs) can make simulations impractically slow. Biological models require the…

Soft Condensed Matter · Physics 2021-02-11 J. Quetzalcóatl Toledo-Marín , Geoffrey Fox , James P. Sluka , James A. Glazier

The growing demand for energy-efficient, high-performance AI systems has led to increased attention on alternative computing platforms (e.g., photonic, neuromorphic) due to their potential to accelerate learning and inference. However,…

Machine Learning · Computer Science 2026-05-05 Andrei Chertkov , Artem Basharin , Mikhail Saygin , Evgeny Frolov , Stanislav Straupe , Ivan Oseledets

Global optimization of large-scale, complex systems such as multi-physics black-box simulations and real-world industrial systems is important but challenging. This work presents a novel Surrogate-Based Optimization framework based on…

Machine Learning · Computer Science 2026-01-13 Maaz Ahmad , Iftekhar A. Karimi

Designing nanophotonic structures traditionally grapples with the complexities of discrete parameters, such as real materials, often resorting to costly global optimization methods. This paper introduces an approach that leverages…

This paper presents a methodological framework for training, self-optimising, and self-organising surrogate models to approximate and speed up multiobjective optimisation of technical systems based on multiphysics simulations. At the hand…

Machine Learning · Computer Science 2024-04-04 Diego Botache , Jens Decke , Winfried Ripken , Abhinay Dornipati , Franz Götz-Hahn , Mohamed Ayeb , Bernhard Sick

Bayesian optimization (BO) is widely adopted in black-box optimization problems and it relies on a surrogate model to approximate the black-box response function. With the increasing number of black-box optimization tasks solved and even…

Machine Learning · Computer Science 2023-08-10 Wenlong Lyu , Shoubo Hu , Jie Chuai , Zhitang Chen

This paper proposes novel noise-free Bayesian optimization strategies that rely on a random exploration step to enhance the accuracy of Gaussian process surrogate models. The new algorithms retain the ease of implementation of the classical…

Machine Learning · Computer Science 2024-07-18 Hwanwoo Kim , Daniel Sanz-Alonso

The dominant paradigm for power system dynamic simulation is to build system-level simulations by combining physics-based models of individual components. The sheer size of the system along with the rapid integration of inverter-based…

Systems and Control · Electrical Eng. & Systems 2024-10-24 Matthew Bossart , Jose Daniel Lara , Ciaran Roberts , Rodrigo Henriquez-Auba , Duncan Callaway , Bri-Mathias Hodge

Constrained optimization of the parameters of a simulator plays a crucial role in a design process. These problems become challenging when the simulator is stochastic, computationally expensive, and the parameter space is high-dimensional.…

Optimization and Control · Mathematics 2023-11-28 Atul Agrawal , Kislaya Ravi , Phaedon-Stelios Koutsourelakis , Hans-Joachim Bungartz

Decades of progress in simulation-based surrogate-assisted optimization and unprecedented growth in computational power have enabled researchers and practitioners to optimize previously intractable complex engineering problems. This paper…

Neural and Evolutionary Computing · Computer Science 2022-12-14 Qi Huang , Roy de Winter , Bas van Stein , Thomas Bäck , Anna V. Kononova

Surrogate-based black-box attacks have exposed the heightened vulnerability of DNNs. These attacks are designed to craft adversarial examples for any samples with black-box target feedback for only a given set of samples. State-of-the-art…

Machine Learning · Computer Science 2024-02-07 Raha Moraffah , Huan Liu

When gradient-based methods are impractical, black-box optimization (BBO) provides a valuable alternative. However, BBO often struggles with high-dimensional problems and limited trial budgets. In this work, we propose a novel approach…

Systems and Control · Electrical Eng. & Systems 2025-10-03 Riccardo Busetto , Manas Mejari , Marco Forgione , Alberto Bemporad , Dario Piga

Optimization and uncertainty quantification have been playing an increasingly important role in computational hemodynamics. However, existing methods based on principled modeling and classic numerical techniques have faced significant…

Medical Physics · Physics 2022-09-07 Pan Du , Xiaozhi Zhu , Jian-Xun Wang

With advances in scientific computing, computer experiments are increasingly used for optimizing complex systems. However, for modern applications, e.g., the optimization of nuclear physics detectors, each experiment run can require…

Machine Learning · Statistics 2025-08-08 Hwanwoo Kim , Simon Mak , Ann-Kathrin Schuetz , Alan Poon

Variational quantum algorithms are a leading candidate for early applications on noisy intermediate-scale quantum computers. These algorithms depend on a classical optimization outer-loop that minimizes some function of a parameterized…

Bayesian optimization (BO) is an effective technique for black-box optimization. However, its applicability is typically limited to moderate-budget problems due to the cubic complexity of fitting the Gaussian process (GP) surrogate model.…

Machine Learning · Statistics 2025-10-13 Qiyu Wei , Haowei Wang , Zirui Cao , Songhao Wang , Richard Allmendinger , Mauricio A Álvarez

In this paper, we present a novel derivative-free optimization framework for solving unconstrained stochastic optimization problems. Many problems in fields ranging from simulation optimization to reinforcement learning involve settings…

Optimization and Control · Mathematics 2024-04-19 Raghu Bollapragada , Cem Karamanli , Stefan M. Wild

Optimizing high-dimensional black-box functions under black-box constraints is a pervasive task in a wide range of scientific and engineering problems. These problems are typically harder than unconstrained problems due to hard-to-find…

Machine Learning · Computer Science 2026-05-08 Kiyoung Om , Kyuil Sim , Taeyoung Yun , Hyeongyu Kang , Jinkyoo Park

A body of work has been done to automate machine learning algorithm to highlight the importance of model choice. Automating the process of choosing the best forecasting model and its corresponding parameters can result to improve a wide…

Machine Learning · Computer Science 2021-09-02 Nadhir Hassen , Irina Rish

Gradient-based optimization methods are commonly used to identify local optima in high-dimensional spaces. When derivatives cannot be evaluated directly, stochastic estimators can provide approximate gradients. However, these estimators'…

Machine Learning · Computer Science 2026-02-03 Philipp Andelfinger , Wentong Cai