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Multi-fidelity Bayesian Optimization (MFBO) is a promising framework to speed up materials and molecular discovery as sources of information of different accuracies are at hand at increasing cost. Despite its potential use in chemical…

Benchmarking is essential for developing and evaluating black-box optimization algorithms, providing a structured means to analyze their search behavior. Its effectiveness relies on carefully selected problem sets used for evaluation. To…

Neural and Evolutionary Computing · Computer Science 2025-11-17 Iván Olarte Rodríguez , Maria Laura Santoni , Fabian Duddeck , Carola Doerr , Thomas Bäck , Elena Raponi

To understand and predict the performance of scientific applications, several analytical and machine learning approaches have been proposed, each having its advantages and disadvantages. In this paper, we propose and validate a hybrid…

Performance · Computer Science 2019-02-27 Huda Ibeid , Siping Meng , Oliver Dobon , Luke Olson , William Gropp

Detection of adversarial examples has been a hot topic in the last years due to its importance for safely deploying machine learning algorithms in critical applications. However, the detection methods are generally validated by assuming a…

Computer Vision and Pattern Recognition · Computer Science 2022-07-01 Federica Granese , Marine Picot , Marco Romanelli , Francisco Messina , Pablo Piantanida

Algorithm selection, aiming to identify the best algorithm for a given problem, plays a pivotal role in continuous black-box optimization. A common approach involves representing optimization functions using a set of features, which are…

Machine Learning · Computer Science 2025-05-13 Gašper Petelin , Gjorgjina Cenikj

While Large Language Models (LLMs) demonstrate remarkable reasoning, complex optimization tasks remain challenging, requiring domain knowledge and robust implementation. However, existing benchmarks focus narrowly on Mathematical…

Computation and Language · Computer Science 2026-04-24 Xinyu Zhang , Boxuan Zhang , Yuchen Wan , Lingling Zhang , YiXing Yao , Bifan Wei , Yaqiang Wu , Jun Liu

In many situations across computational science and engineering, multiple computational models are available that describe a system of interest. These different models have varying evaluation costs and varying fidelities. Typically, a…

Numerical Analysis · Mathematics 2018-06-29 Benjamin Peherstorfer , Karen Willcox , Max Gunzburger

Robust discrete optimization is a highly active field of research where a plenitude of combinations between decision criteria, uncertainty sets and underlying nominal problems are considered. Usually, a robust problem becomes harder to…

Optimization and Control · Mathematics 2022-01-14 Marc Goerigk , Mohammad Khosravi

In this report, we suggest nine test problems for multi-task single-objective optimization (MTSOO), each of which consists of two single-objective optimization tasks that need to be solved simultaneously. The relationship between tasks…

Neural and Evolutionary Computing · Computer Science 2017-06-13 Bingshui Da , Yew-Soon Ong , Liang Feng , A. K. Qin , Abhishek Gupta , Zexuan Zhu , Chuan-Kang Ting , Ke Tang , Xin Yao

We study paycheck optimization, which examines how to allocate income in order to achieve several competing financial goals. For paycheck optimization, a quantitative methodology is missing, due to a lack of a suitable problem formulation.…

Dynamic multi-objective optimization with a changing number of objectives has recently attracted increasing attention due to its relevance to real-world problems whose evaluation criteria may evolve over time. However, existing benchmark…

Neural and Evolutionary Computing · Computer Science 2026-05-26 Ke Shang , Zhiyun Xiao , Yuxuan Liu , Jianguo Li , Shaojiang Wang , Wei Sun

When designing a benchmark problem set, it is important to create a set of benchmark problems that are a good generalization of the set of all possible problems. One possible way of easing this difficult task is by using artificially…

Neural and Evolutionary Computing · Computer Science 2021-04-28 Urban Škvorc , Tome Eftimov , Peter Korošec

Stochastic multi-agent systems are a central modeling framework for autonomous controllers, communication protocols, and cyber-physical infrastructures. In many such systems, however, transition probabilities are only estimated from data…

Logic in Computer Science · Computer Science 2026-02-17 Raphaël Berthon , Joost-Pieter Katoen , Munyque Mittelmann , Aniello Murano

The use of alternative measures to evaluate classifier performance is gaining attention, specially for imbalanced problems. However, the use of these measures in the classifier design process is still unsolved. In this work we propose a…

Computer Vision and Pattern Recognition · Computer Science 2013-09-13 Matías Di Martino , Guzman Hernández , Marcelo Fiori , Alicia Fernández

Multifidelity Monte Carlo methods rely on a hierarchy of possibly less accurate but statistically correlated simplified or reduced models, in order to accelerate the estimation of statistics of high-fidelity models without compromising the…

Numerical Analysis · Mathematics 2020-10-29 Alessio Quaglino , Simone Pezzuto , Rolf Krause

Reliable and robust evaluation methods are a necessary first step towards developing machine learning models that are themselves robust and reliable. Unfortunately, current evaluation protocols typically used to assess classifiers fail to…

Machine Learning · Computer Science 2025-05-26 Michael W. Spratling

Experimental comparisons of performance represent an important aspect of research on optimization algorithms. In this work we present a methodology for defining the required sample sizes for designing experiments with desired statistical…

Neural and Evolutionary Computing · Computer Science 2018-10-16 Felipe Campelo , Fernanda Takahashi

Predictive benchmarking, the evaluation of machine learning models based on predictive performance and competitive ranking, is a central epistemic practice in machine learning research and an increasingly prominent method for scientific…

Machine Learning · Computer Science 2025-10-28 Timo Freiesleben , Sebastian Zezulka

We empirically evaluate the finite-time performance of several simulation-optimization algorithms on a testbed of problems with the goal of motivating further development of algorithms with strong finite-time performance. We investigate if…

Optimization and Control · Mathematics 2017-05-23 Naijia Dong , David J. Eckman , Matthias Poloczek , Xueqi Zhao , Shane G. Henderson

In recent years, the need for neutral benchmark studies that focus on the comparison of methods from computational sciences has been increasingly recognised by the scientific community. While general advice on the design and analysis of…

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