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High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…

Machine Learning · Computer Science 2025-11-13 Jie Chen , Pengfei Ou , Yuxin Chang , Hengrui Zhang , Xiao-Yan Li , Edward H. Sargent , Wei Chen

Robotic algorithms typically depend on various parameters, the choice of which significantly affects the robot's performance. While an initial guess for the parameters may be obtained from dynamic models of the robot, parameters are usually…

Robotics · Computer Science 2020-04-08 Felix Berkenkamp , Andreas Krause , Angela P. Schoellig

Design optimization under uncertainty is notoriously difficult when the objective function is expensive to evaluate. State-of-the-art techniques, e.g, stochastic optimization or sampling average approximation, fail to learn exploitable…

Optimization and Control · Mathematics 2019-06-20 Piyush Pandita , Ilias Bilionis , Jitesh Panchal

Bayesian optimization (BO) is a popular approach to optimize expensive-to-evaluate black-box functions. A significant challenge in BO is to scale to high-dimensional parameter spaces while retaining sample efficiency. A solution considered…

Machine Learning · Statistics 2020-10-26 Benjamin Letham , Roberto Calandra , Akshara Rai , Eytan Bakshy

In outdoor environments, mobile robots are required to navigate through terrain with varying characteristics, some of which might significantly affect the integrity of the platform. Ideally, the robot should be able to identify areas that…

Robotics · Computer Science 2018-02-20 Rafael Oliveira , Lionel Ott , Vitor Guizilini , Fabio Ramos

Bayesian Optimisation (BO) refers to a class of methods for global optimisation of a function $f$ which is only accessible via point evaluations. It is typically used in settings where $f$ is expensive to evaluate. A common use case for BO…

Machine Learning · Computer Science 2019-03-19 Kirthevasan Kandasamy , Willie Neiswanger , Jeff Schneider , Barnabas Poczos , Eric Xing

The optimal assignment of Large Language Models (LLMs) to specialized roles in multi-agent systems is a significant challenge, defined by a vast combinatorial search space, expensive black-box evaluations, and an inherent trade-off between…

Multiagent Systems · Computer Science 2025-11-18 Antonio Sabbatella

Bayesian Optimization (BO) is a foundational strategy in the field of engineering design optimization for efficiently handling black-box functions with many constraints and expensive evaluations. This paper introduces a fast and accurate BO…

Computational Engineering, Finance, and Science · Computer Science 2024-04-09 Rosen , Yu , Cyril Picard , Faez Ahmed

Optimal design is a critical yet challenging task within many applications. This challenge arises from the need for extensive trial and error, often done through simulations or running field experiments. Fortunately, sequential optimal…

Machine Learning · Computer Science 2025-03-25 Xubo Yue , Raed Al Kontar , Albert S. Berahas , Yang Liu , Blake N. Johnson

In this paper, we consider a robot navigation problem in environments populated by humans. The goal is to determine collision-free and dynamically feasible trajectories that also maximize human satisfaction. This is because they may drive…

Robotics · Computer Science 2020-11-04 Yijie Zhou , Yan Zhang , Xusheng Luo , Michael M. Zavlanos

For reinforcement learning agents to be deployed in high-risk settings, they must achieve a high level of robustness to unfamiliar scenarios. One method for improving robustness is unsupervised environment design (UED), a suite of methods…

Physics simulations like computational fluid dynamics (CFD) are a computational bottleneck in computer-aided design (CAD) optimization processes. To overcome this bottleneck, one requires either an optimization framework that is highly…

Machine Learning · Computer Science 2024-08-29 Harsh Vardhan , David Hyde , Umesh Timalsina , Peter Volgyesi , Janos Sztipanovits

Bayesian optimization (BO) algorithms form a class of surrogate-based heuristics, aimed at efficiently computing high-quality solutions for numerical black-box optimization problems. The BO pipeline is highly modular, with different design…

Machine Learning · Computer Science 2022-11-18 Carolin Benjamins , Anja Jankovic , Elena Raponi , Koen van der Blom , Marius Lindauer , Carola Doerr

A new gradient-based optimization approach by automatically scheduling the learning rate has been proposed recently, which is called Binary Forward Exploration (BFE). The Adaptive version of BFE has also been discussed thereafter. In this…

Machine Learning · Computer Science 2022-09-23 Xin Cao

Uncertainties such as manufacturing tolerances cause performance variations in complex engineering systems, making robust design optimization (RDO) essential. However, simulation-based RDO faces high computational cost for statistical…

Optimization and Control · Mathematics 2026-02-10 Hyunho Jang , Dongjin Lee

Machine Learning surrogates have been developed to accelerate solving systems dynamics of complex processes in different science and engineering applications. To faithfully capture governing systems dynamics, these methods rely on large…

Machine Learning · Computer Science 2025-07-01 Amir Hossein Rahmati , Nathan M. Urban , Byung-Jun Yoon , Xiaoning Qian

We consider the problem of learning structures and parameters of Continuous-time Bayesian Networks (CTBNs) from time-course data under minimal experimental resources. In practice, the cost of generating experimental data poses a bottleneck,…

Machine Learning · Statistics 2022-01-12 Dominik Linzner , Heinz Koeppl

Bayesian optimal experimental design (BOED) provides a powerful, decision-theoretic framework for selecting experiments so as to maximise the expected utility of the data to be collected. In practice, however, its applicability can be…

Machine Learning · Statistics 2026-03-13 Louis Sharrock

Multi-access Edge Computing (MEC) can be implemented together with Open Radio Access Network (O-RAN) over commodity platforms to offer low-cost deployment and bring the services closer to end-users. In this paper, a joint O-RAN/MEC…

Networking and Internet Architecture · Computer Science 2023-12-27 Fahri Wisnu Murti , Samad Ali , Matti Latva-aho

Bayesian optimization (BO) protocol based on Active Learning (AL) principles has garnered significant attention due to its ability to optimize black-box objective functions efficiently. This capability is a prerequisite for guiding…

Chemical Physics · Physics 2024-08-07 Osman Mamun , Markus Bause , Bhuiyan Shameem Mahmud Ebna Hai