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Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsistent comparisons mask…

Machine Learning · Computer Science 2024-09-09 Krzysztof Maziarz , Austin Tripp , Guoqing Liu , Megan Stanley , Shufang Xie , Piotr Gaiński , Philipp Seidl , Marwin Segler

New contributions in the field of iterative optimisation heuristics are often made in an iterative manner. Novel algorithmic ideas are not proposed in isolation, but usually as an extension of a preexisting algorithm. Although these…

Neural and Evolutionary Computing · Computer Science 2023-04-20 Diederick Vermetten , Fabio Caraffini , Anna V. Kononova , Thomas Bäck

Accelerated discovery in materials science demands autonomous systems capable of dynamically formulating and solving design problems. In this work, we introduce a novel framework that leverages Bayesian optimization over a problem…

Systems and Control · Electrical Eng. & Systems 2025-02-11 Danial Khatamsaz , Joseph Wagner , Brent Vela , Raymundo Arroyave , Douglas L. Allaire

The automatic configuration of Mixed-Integer Programming (MIP) optimizers has become increasingly critical as the large number of configurations can significantly affect solver performance. Yet the lack of standardized evaluation frameworks…

Optimization and Control · Mathematics 2025-09-30 Hongpei Li , Ziyan He , Yufei Wang , Wenting Tu , Shanwen Pu , Qi Deng , Dongdong Ge

Performance regressions in large-scale software systems can lead to substantial resource inefficiencies, making their early detection critical. Frequent benchmarking is essential for identifying these regressions and maintaining…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-10-22 Nils Japke , Sebastian Koch , Helmut Lukasczyk , David Bermbach

Benchmarks are essential for unified evaluation and reproducibility. The rapid rise of Artificial Intelligence for Software Engineering (AI4SE) has produced numerous benchmarks for tasks such as code generation and bug repair. However, this…

Software Engineering · Computer Science 2025-12-15 Roham Koohestani , Philippe de Bekker , Begüm Koç , Maliheh Izadi

To achieve peak predictive performance, hyperparameter optimization (HPO) is a crucial component of machine learning and its applications. Over the last years, the number of efficient algorithms and tools for HPO grew substantially. At the…

Fair algorithm evaluation is conditioned on the existence of high-quality benchmark datasets that are non-redundant and are representative of typical optimization scenarios. In this paper, we evaluate three heuristics for selecting diverse…

Neural and Evolutionary Computing · Computer Science 2022-04-26 Gjorgjina Cenikj , Ryan Dieter Lang , Andries Petrus Engelbrecht , Carola Doerr , Peter Korošec , Tome Eftimov

Compound AI applications, composed from interactions between Large Language Models (LLMs), Machine Learning (ML) models, external tools and data sources are quickly becoming an integral workload in datacenters. Their diverse sub-components…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-04-14 Paramuth Samuthrsindh , Angel Cervantes , Varun Gohil , Gohar Irfan Chaudhry , Christina Delimitrou , Adam Belay

Multiobjective optimization remains challenging for many scientific and engineering problems due to the need to balance convergence, diversity, and computational efficiency across high-dimensional objective landscapes. This work presents…

Neural and Evolutionary Computing · Computer Science 2026-05-01 Omer F. Erdem , Dean Price , Paul Seurin , Majdi I. Radaideh

When are two algorithms the same? How can we be sure a recently proposed algorithm is novel, and not a minor twist on an existing method? In this paper, we present a framework for reasoning about equivalence between a broad class of…

Optimization and Control · Mathematics 2025-01-13 Shipu Zhao , Laurent Lessard , Madeleine Udell

Benchmarking is an important tool for assessing the relative performance of alternative solving approaches. However, the utility of benchmarking is limited by the quantity and quality of the available problem instances. Modern constraint…

Artificial Intelligence · Computer Science 2025-06-11 Nguyen Dang , Özgür Akgün , Joan Espasa , Ian Miguel , Peter Nightingale

Large Language Models (LLMs) have shown great potential in automatically generating and optimizing (meta)heuristics, making them valuable tools in heuristic optimization tasks. However, LLMs are generally inefficient when it comes to…

Neural and Evolutionary Computing · Computer Science 2025-05-23 Niki van Stein , Diederick Vermetten , Thomas Bäck

It has long been observed that for practically any computational problem that has been intensely studied, different instances are best solved using different algorithms. This is particularly pronounced for computationally hard problems,…

Machine Learning · Computer Science 2018-11-29 Pascal Kerschke , Holger H. Hoos , Frank Neumann , Heike Trautmann

Good parameter settings are crucial to achieve high performance in many areas of artificial intelligence (AI), such as propositional satisfiability solving, AI planning, scheduling, and machine learning (in particular deep learning).…

Artificial Intelligence · Computer Science 2019-03-29 Katharina Eggensperger , Marius Lindauer , Frank Hutter

Benchmarking has long served as a foundational practice in machine learning and, increasingly, in modern AI systems such as large language models, where shared tasks, metrics, and leaderboards offer a common basis for measuring progress and…

Artificial Intelligence · Computer Science 2026-02-16 Philip Waggoner

Automatic algorithm configuration tools such as irace efficiently tune parameter values but leave algorithmic code unchanged. This paper introduces a first version of irace-evo, an extension of irace that integrates code evolution through…

Software Engineering · Computer Science 2025-11-20 Camilo Chacón Sartori , Christian Blum

Over the last decade, the long-running endeavour to automate high-level processes in machine learning (ML) has risen to mainstream prominence, stimulated by advances in optimisation techniques and their impact on selecting ML…

Machine Learning · Computer Science 2022-03-30 David Jacob Kedziora , Katarzyna Musial , Bogdan Gabrys

Benchmarking involves designing, running and disseminating rigorous performance assessments of methods, most often for data analysis and software tools, but the process can also be applied to experimental systems. Ideally, a benchmarking…

Other Quantitative Biology · Quantitative Biology 2026-02-12 Izaskun Mallona , Almut Luetge , Ben Carrillo , Daniel Incicau , Reto Gerber , Aidan Meara , Anthony Sonrel , Charlotte Soneson , Mark D. Robinson

Extending a recent suggestion to generate new instances for numerical black-box optimization benchmarking by interpolating pairs of the well-established BBOB functions from the COmparing COntinuous Optimizers (COCO) platform, we propose in…

Machine Learning · Computer Science 2023-06-21 Diederick Vermetten , Furong Ye , Thomas Bäck , Carola Doerr