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Standard Bayesian Optimization (BO) assumes uniform smoothness across the search space an assumption violated in multi-regime problems such as molecular conformation search through distinct energy basins or drug discovery across…

Machine Learning · Computer Science 2026-01-29 Yan Zhang , Xuefeng Liu , Sipeng Chen , Sascha Ranftl , Chong Liu , Shibo Li

Bayesian optimization (BO) is well known to be sample-efficient for solving black-box problems. However, the BO algorithms can sometimes get stuck in suboptimal solutions even with plenty of samples. Intrinsically, such suboptimal problem…

Machine Learning · Computer Science 2025-01-24 Zhendong Guo , Yew-Soon Ong , Tiantian He , Haitao Liu

Data-efficiency is crucial for autonomous robots to adapt to new tasks and environments. In this work we focus on robotics problems with a budget of only 10-20 trials. This is a very challenging setting even for data-efficient approaches…

Robotics · Computer Science 2019-07-11 Rika Antonova , Akshara Rai , Tianyu Li , Danica Kragic

Automatic Machine Learning (Auto-ML) systems tackle the problem of automating the design of prediction models or pipelines for data science. In this paper, we present Lifelong Bayesian Optimization (LBO), an online, multitask Bayesian…

Machine Learning · Statistics 2019-06-24 Yao Zhang , James Jordon , Ahmed M. Alaa , Mihaela van der Schaar

Multi-objective Bayesian optimization has been widely adopted in scientific experiment design, including drug discovery and hyperparameter optimization. In practice, regulatory or safety concerns often impose additional thresholds on…

Machine Learning · Computer Science 2025-04-22 Diantong Li , Fengxue Zhang , Chong Liu , Yuxin Chen

Bayesian optimisation (BO) has been a successful approach to optimise functions which are expensive to evaluate and whose observations are noisy. Classical BO algorithms, however, do not account for errors about the location where…

Machine Learning · Computer Science 2019-02-22 Rafael Oliveira , Lionel Ott , Fabio Ramos

Bayesian Optimization (BO) is typically used to optimize an unknown function $f$ that is noisy and costly to evaluate, by exploiting an acquisition function that must be maximized at each optimization step. Even if provably asymptotically…

Machine Learning · Computer Science 2024-02-09 Anthony Bardou , Patrick Thiran , Thomas Begin

Constrained optimization in high-dimensional black-box settings is difficult due to expensive evaluations, the lack of gradient information, and complex feasibility regions. In this work, we propose a Bayesian optimization method that…

Machine Learning · Statistics 2026-03-26 Raju Chowdhury , Tanmay Sen , Prajamitra Bhuyan , Biswabrata Pradhan

This paper presents a new type of hybrid model for Bayesian optimization (BO) adept at managing mixed variables, encompassing both quantitative (continuous and integer) and qualitative (categorical) types. Our proposed new hybrid models…

Machine Learning · Computer Science 2024-01-22 Hengrui Luo , Younghyun Cho , James W. Demmel , Xiaoye S. Li , Yang Liu

Simulation-based optimization (SO or SBO) has become increasingly important to address challenging transportation network design problems. In this paper, we propose to solve two toll pricing problems with different levels of complexity…

Systems and Control · Electrical Eng. & Systems 2020-11-25 Ziyuan Gu , Meead Saberi

Bayesian optimization (BO) has been widely used to optimize expensive and black-box functions across various domains. However, existing BO methods have not addressed tensor-output functions. To fill this gap, we propose a novel…

Machine Learning · Computer Science 2026-03-03 Jingru Huang , Haijie Xu , Jie Guo , Manrui Jiang , Chen Zhang

The present study aimed to solve the cure optimization problem of laminated composites through a statistical approach. The approach consisted of using constrained Bayesian Optimization (cBO) along with a Gaussian process model as a…

Applications · Statistics 2025-06-02 Madhura Limaye , Yezhuo Li , Qiong Zhang , Gang Li

Traffic microsimulation is a crucial tool that uses microscopic traffic models, such as car-following and lane-change models, to simulate the trajectories of individual agents. This digital platform allows for the assessment of the impact…

Applications · Statistics 2024-10-01 Yanbing Wang , Felipe de Souza , Dominik Karbowski

High-fidelity complex engineering simulations are highly predictive, but also computationally expensive and often require substantial computational efforts. The mitigation of computational burden is usually enabled through parallelism in…

Machine Learning · Statistics 2021-02-08 Anh Tran , Mike Eldred , Tim Wildey , Scott McCann , Jing Sun , Robert J. Visintainer

The process of calibrating computer models of natural phenomena is essential for applications in the physical sciences, where plenty of domain knowledge can be embedded into simulations and then calibrated against real observations. Current…

Machine Learning · Computer Science 2025-01-20 Rafael Oliveira , Dino Sejdinovic , David Howard , Edwin V. Bonilla

This study focuses on the locomotion capability improvement in a tendon-driven soft quadruped robot through an online adaptive learning approach. Leveraging the inverse kinematics model of the soft quadruped robot, we employ a central…

Robotics · Computer Science 2024-06-12 Kaige Tan , Xuezhi Niu , Qinglei Ji , Lei Feng , Martin Törngren

Bayesian optimisation (BO) uses probabilistic surrogate models - usually Gaussian processes (GPs) - for the optimisation of expensive black-box functions. At each BO iteration, the GP hyperparameters are fit to previously-evaluated data by…

Machine Learning · Computer Science 2021-05-04 George De Ath , Richard Everson , Jonathan Fieldsend

Bayesian optimization (BO) has traditionally solved black-box problems where function evaluation is expensive and, therefore, observations are few. Recently, however, there has been growing interest in applying BO to problems where function…

Machine Learning · Computer Science 2026-05-06 Mehul Bafna , Siddhant anand Jadhav , David Sweet

Most state-of-the-art works in trajectory forecasting for automotive target predicting the pose and orientation of the agents in the scene. This represents a particularly useful problem, for instance in autonomous driving, but it does not…

Robotics · Computer Science 2024-10-28 Luca Paparusso , Stefano Melzi , Francesco Braghin

Sample efficient learning of manipulation skills poses a major challenge in robotics. While recent approaches demonstrate impressive advances in the type of task that can be addressed and the sensing modalities that can be incorporated,…

Robotics · Computer Science 2024-10-08 Adrian Röfer , Iman Nematollahi , Tim Welschehold , Wolfram Burgard , Abhinav Valada
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