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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

The orienteering problem (OP) is a combinatorial optimization problem that seeks a path visiting a subset of locations to maximize collected rewards under a limited resource budget. This article presents a systematic PRISMA-based review of…

Optimization and Control · Mathematics 2025-12-19 Songhao Shen , Yufeng Zhou , Qin Lei , Zhibin Wu

An established way to improve the transferability of black-box evasion attacks is to craft the adversarial examples on an ensemble-based surrogate to increase diversity. We argue that transferability is fundamentally related to uncertainty.…

Machine Learning · Computer Science 2022-06-22 Martin Gubri , Maxime Cordy , Mike Papadakis , Yves Le Traon , Koushik Sen

Large-scale multi-objective optimization problems (LSMOPs) remain challenging due to the high-dimensional decision spaces, complex variable interactions, and limited function evaluation budgets, which make it difficult to balance the…

Optimization and Control · Mathematics 2026-05-27 Junyi Cui , Chao Min , Stanisław Migórski , Binrong Wang , Yonglan Xie

Hyperparameter optimization (HPO) is a central pillar in the automation of machine learning solutions and is mainly performed via Bayesian optimization, where a parametric surrogate is learned to approximate the black box response function…

Machine Learning · Computer Science 2021-01-20 Martin Wistuba , Josif Grabocka

We establish a formal connection between the decades-old surrogate outcome model in biostatistics and economics and the emerging field of prediction-powered inference (PPI). The connection treats predictions from pre-trained models,…

Machine Learning · Statistics 2025-01-17 Wenlong Ji , Lihua Lei , Tijana Zrnic

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

This paper proposes a new method for hyperparameter optimization (HPO) that balances exploration and exploitation. While evolutionary algorithms (EAs) show promise in HPO, they often struggle with effective exploitation. To address this, we…

Neural and Evolutionary Computing · Computer Science 2025-04-11 Chul Kim , Inwhee Joe

The Square Kilometre Array (SKA) will generate unprecedented data volumes, making efficient data processing a critical challenge. Within this context, the SKA Regional Centres Network (SRCNet) must operate in a near-exascale environment…

We consider a type of constrained optimization problem, where the violation of a constraint leads to an irrevocable loss, such as breakage of a valuable experimental resource/platform or loss of human life. Such problems are referred to as…

Neural and Evolutionary Computing · Computer Science 2022-05-10 Youngmin Kim , Richard Allmendinger , Manuel López-Ibáñez

Adversarial examples (AEs) for DNNs have been shown to be transferable: AEs that successfully fool white-box surrogate models can also deceive other black-box models with different architectures. Although a bunch of empirical studies have…

Machine Learning · Computer Science 2025-12-17 Yechao Zhang , Shengshan Hu , Leo Yu Zhang , Junyu Shi , Minghui Li , Xiaogeng Liu , Wei Wan , Hai Jin

Kernel based approximation offers versatile tools for high-dimensional approximation, which can especially be leveraged for surrogate modeling. For this purpose, both "knot insertion" and "knot removal" approaches aim at choosing a suitable…

Machine Learning · Computer Science 2024-05-01 Tizian Wenzel , Armin Iske

Data-driven evolutionary multi-objective optimization (EMO) has been recognized as an effective approach for multi-objective optimization problems with expensive objective functions. The current research is mainly developed for problems…

Neural and Evolutionary Computing · Computer Science 2022-05-31 Renzhi Chen , Ke Li

Artificial Intelligence for IT Operations (AIOps) is an emerging interdisciplinary field arising in the intersection between the research areas of machine learning, big data, streaming analytics, and the management of IT operations. AIOps,…

Many-objective evolutionary algorithms (MOEAs), especially the decomposition-based MOEAs, have attracted wide attention in recent years. Recent studies show that a well designed combination of the decomposition method and the domination…

Neural and Evolutionary Computing · Computer Science 2019-09-05 Yingyu Zhang , Yuanzhen Li , Quan-Ke Panb , P. N. Suganthan

Standard Bayesian inference schemes are infeasible for inverse problems with computationally expensive forward models. A common solution is to replace the model with a cheaper surrogate. To avoid overconfident conclusions, it is essential…

Methodology · Statistics 2026-01-09 Andrew Gerard Roberts , Michael Dietze , Jonathan H. Huggins

Many physics and engineering applications demand Partial Differential Equations (PDE) property evaluations that are traditionally computed with resource-intensive high-fidelity numerical solvers. Data-driven surrogate models provide an…

Machine Learning · Computer Science 2023-12-18 Raphaël Pestourie , Youssef Mroueh , Chris Rackauckas , Payel Das , Steven G. Johnson

Solving optimization problems with unknown parameters often requires learning a predictive model to predict the values of the unknown parameters and then solving the problem using these values. Recent work has shown that including the…

Machine Learning · Computer Science 2020-10-23 Kai Wang , Bryan Wilder , Andrew Perrault , Milind Tambe

We present an algorithm for multi-objective optimization of computationally expensive problems. The proposed algorithm is based on solving a set of surrogate problems defined by models of the real one, so that only solutions estimated to be…

Neural and Evolutionary Computing · Computer Science 2021-04-20 Santiago Cuervo , Miguel Melgarejo , Angie Blanco-Cañon , Laura Reyes-Fajardo , Sergio Rojas-Galeano

Evolutionary Reinforcement Learning (ERL) that applying Evolutionary Algorithms (EAs) to optimize the weight parameters of Deep Neural Network (DNN) based policies has been widely regarded as an alternative to traditional reinforcement…

Neural and Evolutionary Computing · Computer Science 2023-02-01 Lan Tang , Xiaxi Li , Jinyuan Zhang , Guiying Li , Peng Yang , Ke Tang
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