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Bayesian optimization has been successfully applied to optimize black-box functions where the number of evaluations is severely limited. However, in many real-world applications, it is hard or impossible to know in advance which designs are…

Zero-order optimization has recently received significant attention for designing optimal trajectories and policies for robotic systems. However, most existing methods (e.g., MPPI, CEM, and CMA-ES) are local in nature, as they rely on…

Robotics · Computer Science 2026-02-09 Xudong Sun , Armand Jordana , Massimo Fornasier , Jalal Etesami , Majid Khadiv

There has been a surge in interest in data-driven experimental design with applications to chemical engineering and drug manufacturing. Bayesian optimization (BO) has proven to be adaptable to such cases, since we can model the reactions of…

Bayesian optimization is a popular black-box optimization method for parameter learning in control and robotics. It typically requires an objective function that reflects the user's optimization goal. However, in practical applications,…

Robotics · Computer Science 2026-04-03 Johanna Menn , David Stenger , Sebastian Trimpe

Quadratic unconstrained binary optimization (QUBO) solvers can be applied to design an optimal structure to avoid resonance. QUBO algorithms that work on a classical or quantum device have succeeded in some industrial applications. However,…

Mesoscale and Nanoscale Physics · Physics 2022-09-29 Tadayoshi Matsumori , Masato Taki , Tadashi Kadowaki

We consider the problem of optimizing hybrid structures (mixture of discrete and continuous input variables) via expensive black-box function evaluations. This problem arises in many real-world applications. For example, in materials design…

Machine Learning · Computer Science 2021-12-03 Aryan Deshwal , Syrine Belakaria , Janardhan Rao Doppa

Computational models in fields such as computational neuroscience are often evaluated via stochastic simulation or numerical approximation. Fitting these models implies a difficult optimization problem over complex, possibly noisy parameter…

Machine Learning · Statistics 2017-11-03 Luigi Acerbi , Wei Ji Ma

Bayesian optimization (BO) is a class of global optimization algorithms, suitable for minimizing an expensive objective function in as few function evaluations as possible. While BO budgets are typically given in iterations, this implicitly…

Machine Learning · Computer Science 2020-03-25 Eric Hans Lee , Valerio Perrone , Cedric Archambeau , Matthias Seeger

We study offline black-box optimization (BBO), aiming to discover improved designs from an offline dataset of designs and labels, a problem common in robotics, DNA, and materials science with limited labeled samples. While recent work…

Computational Engineering, Finance, and Science · Computer Science 2026-05-26 Zipeng Sun , Can Chen , Ye Yuan , Haolun Wu , Jiayao Gu , Christopher Pal , Xue Liu

This note provides a description of a procedure that is designed to efficiently optimize expensive black-box functions. It uses the response surface methodology by incorporating radial basis functions as the response model. A simple method…

Mathematical Software · Computer Science 2016-05-04 Paul Knysh , Yannis Korkolis

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

Many real-world scientific and industrial applications require the optimization of expensive black-box functions. Bayesian Optimization (BO) provides an effective framework for such problems. However, traditional BO methods are prone to get…

Artificial Intelligence · Computer Science 2025-09-29 Zhuo Yang , Daolang Wang , Lingli Ge , Beilun Wang , Tianfan Fu , Yuqiang Li

The engineering of machine learning systems is still a nascent field; relying on a seemingly daunting collection of quickly evolving tools and best practices. It is our hope that this guidebook will serve as a useful resource for machine…

Machine Learning · Computer Science 2016-12-16 Ian Dewancker , Michael McCourt , Scott Clark

Choosing automatically the right algorithm using problem descriptors is a classical component of combinatorial optimization. It is also a good tool for making evolutionary algorithms fast, robust and versatile. We present Shiwa, an…

Artificial Intelligence · Computer Science 2020-04-30 Jialin Liu , Antoine Moreau , Mike Preuss , Baptiste Roziere , Jeremy Rapin , Fabien Teytaud , Olivier Teytaud

Large language models (LLMs) have shown impressive success in various applications. However, these models are often not well aligned with human intents, which calls for additional treatments on them; that is, the alignment problem. To make…

Computation and Language · Computer Science 2024-06-24 Jiale Cheng , Xiao Liu , Kehan Zheng , Pei Ke , Hongning Wang , Yuxiao Dong , Jie Tang , Minlie Huang

Optimizing black-box functions in high-dimensional search spaces has been known to be challenging for traditional Bayesian Optimization (BO). In this paper, we introduce HiBO, a novel hierarchical algorithm integrating global-level search…

Machine Learning · Computer Science 2025-04-04 Wenxuan Li , Taiyi Wang , Eiko Yoneki

Exploiting knowledge about the structure of a problem can greatly benefit the efficiency and scalability of an Evolutionary Algorithm (EA). Model-Based EAs (MBEAs) are capable of doing this by explicitly modeling the problem structure. The…

Neural and Evolutionary Computing · Computer Science 2023-05-11 Anton Bouter , Peter A. N. Bosman

High-dimensional black-box optimisation remains an important yet notoriously challenging problem. Despite the success of Bayesian optimisation methods on continuous domains, domains that are categorical, or that mix continuous and…

Machine Learning · Statistics 2021-06-11 Xingchen Wan , Vu Nguyen , Huong Ha , Binxin Ru , Cong Lu , Michael A. Osborne

Many systems for big data analytics employ a data flow abstraction to define parallel data processing tasks. In this setting, custom operations expressed as user-defined functions are very common. We address the problem of performing data…

Black-box optimization is primarily important for many compute-intensive applications, including reinforcement learning (RL), robot control, etc. This paper presents a novel theoretical framework for black-box optimization, in which our…

Machine Learning · Computer Science 2020-09-10 Yueming Lyu , Ivor W. Tsang