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We present K-Means Batch Bayesian Optimization (KMBBO), a novel batch sampling algorithm for Bayesian Optimization (BO). KMBBO uses unsupervised learning to efficiently estimate peaks of the model acquisition function. We show in empirical…

Machine Learning · Statistics 2018-09-20 Matthew Groves , Edward O. Pyzer-Knapp

Bayesian optimization (BO) is a widely used approach to hyperparameter optimization (HPO). However, most existing HPO methods only incorporate expert knowledge during initialization, limiting practitioners' ability to influence the…

Machine Learning · Computer Science 2026-02-04 Lukas Fehring , Marcel Wever , Maximilian Spliethöver , Leona Hennig , Henning Wachsmuth , Marius Lindauer

The goal of Multi-task Bayesian Optimization (MBO) is to minimize the number of queries required to accurately optimize a target black-box function, given access to offline evaluations of other auxiliary functions. When offline datasets are…

Machine Learning · Computer Science 2022-03-11 Kourosh Hakhamaneshi , Pieter Abbeel , Vladimir Stojanovic , Aditya Grover

Traffic simulation and digital-twin calibration is a challenging optimization problem with a limited simulation budget. Each trial requires an expensive simulation run, and the relationship between calibration inputs and model error is…

Machine Learning · Computer Science 2026-04-13 Abhilasha Saroj , Shaked Regev , Guanhao Xu , Jinghui Yuan , Roy Luo , Ross Wang

Digital twin technology has a huge potential for widespread applications in different industrial sectors such as infrastructure, aerospace, and automotive. However, practical adoptions of this technology have been slower, mainly due to a…

Machine Learning · Statistics 2020-06-16 Souvik Chakraborty , Sondipon Adhikari

Construction projects frequently experience schedule delays and forecasting uncertainty due to variability in labor productivity, material availability, weather conditions, and project coordination. Conventional deterministic scheduling…

Computational Engineering, Finance, and Science · Computer Science 2026-05-19 Atena Khoshkonesh , Mohsen Mohammadagha , Vinayak Kaushal , Navid Ebrahimi

Ensuring high accuracy and efficiency of predictive models is paramount in the aerospace industry, particularly in the context of multidisciplinary design and optimization processes. These processes often require numerous evaluations of…

Machine Learning · Computer Science 2025-03-26 James M. Shihua , Paul Saves , Rhea P. Liem , Joseph Morlier

Several fundamental problems in science and engineering consist of global optimization tasks involving unknown high-dimensional (black-box) functions that map a set of controllable variables to the outcomes of an expensive experiment.…

Machine Learning · Computer Science 2023-09-15 Mohamed Aziz Bhouri , Michael Joly , Robert Yu , Soumalya Sarkar , Paris Perdikaris

Bayesian optimization (BO ) is an effective method for optimizing expensive-to-evaluate black-box functions. While high-dimensional problems can be particularly challenging, due to the multitude of parameter choices and the potentially high…

Machine Learning · Computer Science 2025-04-09 Erik Hellsten , Carl Hvarfner , Leonard Papenmeier , Luigi Nardi

Brain digital twins aim to provide faithful, individualized computational representations of brains as dynamical systems, enabling mechanistic understanding and supporting prediction of clinical interventions. Yet current approaches remain…

Computational Engineering, Finance, and Science · Computer Science 2026-04-16 Alexandre Muzy

The collaboration between humans and robots re-quires a paradigm shift not only in robot perception, reasoning, and action, but also in the design of the robotic cell. This paper proposes an optimization framework for designing…

Robotics · Computer Science 2024-10-21 Christian Cella , Marco Faroni , Andrea Zanchettin , Paolo Rocco

Modern buildings encompass complex dynamics of multiple electrical, mechanical, and control systems. One of the biggest hurdles in applying conventional model-based optimization and control methods to building energy management is the huge…

Optimization and Control · Mathematics 2017-11-08 Yize Chen , Yuanyuan Shi , Baosen Zhang

Model-based design of experiments (MBDOE) is essential for efficient parameter estimation in nonlinear dynamical systems. However, conventional adaptive MBDOE requires costly posterior inference and design optimization between each…

Machine Learning · Statistics 2026-03-25 Arno Strouwen , Sebastian Micluţa-Câmpeanu

Bayesian optimization (BO) is a sequential approach for optimizing black-box objective functions using zeroth-order noisy observations. In BO, Gaussian processes (GPs) are employed as probabilistic surrogate models to estimate the objective…

Machine Learning · Computer Science 2025-04-02 Dongwon Kim , Matteo Zecchin , Sangwoo Park , Joonhyuk Kang , Osvaldo Simeone

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

Digital twins have attracted a great deal of recent attention from a wide range of fields. A basic requirement for digital twins of nonlinear dynamical systems is the ability to generate the system evolution and predict potentially…

Machine Learning · Computer Science 2023-09-21 Ying-Cheng Lai

Recent advances have extended the scope of Bayesian optimization (BO) to expensive-to-evaluate black-box functions with dozens of dimensions, aspiring to unlock impactful applications, for example, in the life sciences, neural architecture…

Machine Learning · Computer Science 2026-05-15 Leonard Papenmeier , Luigi Nardi , Matthias Poloczek

Bayesian model calibration is central to digital twins and computer experiments, as it aligns model outputs with field observations by estimating calibration parameters and correcting systematic model bias. Classical Bayesian calibration…

Machine Learning · Computer Science 2026-05-08 Yang Xu , Chiwoo Park

Current autonomous building research primarily focuses on energy efficiency and automation. While traditional artificial intelligence has advanced autonomous building research, it often relies on predefined rules and struggles to adapt to…

Artificial Intelligence · Computer Science 2024-10-28 Reachsak Ly , Alireza Shojaei

This paper introduces the BOW Planner, a scalable motion planning algorithm designed to navigate robots through complex environments using constrained Bayesian optimization (CBO). Unlike traditional methods, which often struggle with…

Robotics · Computer Science 2026-05-01 Sourav Raxit , Abdullah Al Redwan Newaz , Paulo Padrao , Jose Fuentes , Leonardo Bobadilla