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Bayesian Optimization (BO) is a data-efficient method for global black-box optimization of an expensive-to-evaluate fitness function. BO typically assumes that computation cost of BO is cheap, but experiments are time consuming or costly.…

Machine Learning · Statistics 2016-08-18 Doniyor Ulmasov , Caroline Baroukh , Benoit Chachuat , Marc Peter Deisenroth , Ruth Misener

Bayesian optimization (BO) is one of the most effective methods for closed-loop experimental design and black-box optimization. However, a key limitation of BO is that it is an inherently sequential algorithm (one experiment is proposed per…

Machine Learning · Statistics 2023-11-21 Leonardo D. González , Victor M. Zavala

Impactful applications such as materials discovery, hardware design, neural architecture search, or portfolio optimization require optimizing high-dimensional black-box functions with mixed and combinatorial input spaces. While Bayesian…

Machine Learning · Computer Science 2024-03-21 Leonard Papenmeier , Luigi Nardi , Matthias Poloczek

We study the problem of optimizing expensive blackbox functions over combinatorial spaces (e.g., sets, sequences, trees, and graphs). BOCS (Baptista and Poloczek, 2018) is a state-of-the-art Bayesian optimization method for tractable…

Machine Learning · Computer Science 2020-08-20 Aryan Deshwal , Syrine Belakaria , Janardhan Rao Doppa

While Weighted Lasso sparse regression has appealing statistical guarantees that would entail a major real-world impact in finance, genomics, and brain imaging applications, it is typically scarcely adopted due to its complex…

Machine Learning · Computer Science 2022-06-13 Kenan Šehić , Alexandre Gramfort , Joseph Salmon , Luigi Nardi

Black-box zero-th order optimization is a central primitive for applications in fields as diverse as finance, physics, and engineering. In a common formulation of this problem, a designer sequentially attempts candidate solutions, receiving…

Machine Learning · Computer Science 2024-07-08 Yunchuan Zhang , Sangwoo Park , Osvaldo Simeone

Regression testing is key in verifying that software works correctly after changes. However, running the entire regression test suite can be impractical and expensive, especially for large-scale systems. Test suite optimization methods are…

Quantum Physics · Physics 2025-05-01 Antonio Trovato , Martin Beseda , Dario Di Nucci

Optimizing high-dimensional and complex black-box functions is crucial in numerous scientific applications. While Bayesian optimization (BO) is a powerful method for sample-efficient optimization, it struggles with the curse of…

Machine Learning · Computer Science 2025-07-08 Taeyoung Yun , Kiyoung Om , Jaewoo Lee , Sujin Yun , Jinkyoo Park

Bayesian optimization (BO) is a sequential decision-making tool widely used for optimizing expensive black-box functions. Recently, Large Language Models (LLMs) have shown remarkable adaptability in low-data regimes, making them promising…

Machine Learning · Computer Science 2025-10-10 Chih-Yu Chang , Milad Azvar , Chinedum Okwudire , Raed Al Kontar

N-body simulations are essential tools in physical cosmology to understand the large-scale structure (LSS) formation of the Universe. Large-scale simulations with high resolution are important for exploring the substructure of universe and…

Computational Physics · Physics 2020-10-22 Shenggan Cheng , Hao-Ran Yu , Derek Inman , Qiucheng Liao , Qiaoya Wu , James Lin

The ability to maintain and manipulate information over time is a fundamental aspect of living beings and Artificial Intelligence. While modern models have achieved remarkable success in tasks like natural language processing, evaluating…

Artificial Intelligence · Computer Science 2026-05-20 Yannis Bendi-Ouis , Romain de Coudenhove , Xavier Hinaut

In this survey, we introduce Meta-Black-Box-Optimization~(MetaBBO) as an emerging avenue within the Evolutionary Computation~(EC) community, which incorporates Meta-learning approaches to assist automated algorithm design. Despite the…

Neural and Evolutionary Computing · Computer Science 2025-05-01 Zeyuan Ma , Hongshu Guo , Yue-Jiao Gong , Jun Zhang , Kay Chen Tan

Scientific computing has experienced a surge empowered by advancements in technologies such as neural networks. However, certain important tasks are less amenable to these technologies, benefiting from innovations to traditional inference…

Biomolecules · Quantitative Biology 2023-09-04 Bobak Pezeshki , Radu Marinescu , Alexander Ihler , Rina Dechter

Bayesian optimization is a powerful tool for solving real-world optimization tasks under tight evaluation budgets, making it well-suited for applications involving costly simulations or experiments. However, many of these tasks are also…

Machine Learning · Computer Science 2025-06-18 Paolo Ascia , Elena Raponi , Thomas Bäck , Fabian Duddeck

Rotations have become essential to state-of-the-art quantization pipelines for large language models (LLMs) by effectively smoothing outliers in weights and activations. However, further optimizing the rotation parameters offers only…

Machine Learning · Computer Science 2025-09-01 Liulu He , Shenli Zheng , Karwei Sun , Yijiang Liu , Yufei Zhao , Chongkang Tan , Huanrui Yang , Yuan Du , Li Du

Quantum Software Engineering (QSE) is essential for ensuring the reliability and maintainability of hybrid quantum-classical systems, yet empirical evidence on how bugs emerge and affect quality in real-world quantum projects remains…

Software Engineering · Computer Science 2026-01-05 Mir Mohammad Yousuf , Shabir Ahmad Sofi

Quantum computing systems need to be benchmarked in terms of practical tasks they would be expected to do. Here, we propose 3 "application-motivated" circuit classes for benchmarking: deep (relevant for state preparation in the variational…

Quantum Physics · Physics 2021-03-24 Daniel Mills , Seyon Sivarajah , Travis L. Scholten , Ross Duncan

The growing ubiquity of machine learning (ML) has led it to enter various areas of computer science, including black-box optimization (BBO). Recent research is particularly concerned with Bayesian optimization (BO). BO-based algorithms are…

Machine Learning · Computer Science 2024-01-04 Elena Raponi , Nathanael Rakotonirina Carraz , Jérémy Rapin , Carola Doerr , Olivier Teytaud

Optimizing an expensive, black-box function $f(\cdot)$ is challenging when its input space is high-dimensional. Sequential design frameworks first model $f(\cdot)$ with a surrogate function and then optimize an acquisition function to…

Methodology · Statistics 2019-01-23 Munir A. Winkel , Jonathan W. Stallings , Curt B. Storlie , Brian J. Reich

We present Benchpress, a benchmarking suite for evaluating the performance and range of functionality of multiple quantum computing software development kits. This suite consists of a collection of over $1000$ tests measuring key…