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Efficient optimization of molecules with targeted properties remains a significant challenge due to the vast size and discrete nature of chemical compound space. Conventional machine-learning-based optimization approaches typically require…

化学物理 · 物理学 2026-03-04 Yun-Wen Mao , Roman V. Krems

Bayesian optimization (BO) is a widely used algorithm for solving expensive black-box optimization problems. However, its performance decreases significantly on high-dimensional problems due to the inherent high-dimensionality of the…

机器学习 · 计算机科学 2025-04-16 Jundi Huang , Dawei Zhan

Bayesian optimization devolves the global optimization of a costly objective function to the global optimization of a sequence of acquisition functions. This inner-loop optimization can be catastrophically difficult if it involves posterior…

机器学习 · 计算机科学 2025-04-02 Taiwo A. Adebiyi , Bach Do , Ruda Zhang

High-dimensional simulation optimization is notoriously challenging. We propose a new sampling algorithm that converges to a global optimal solution and suffers minimally from the curse of dimensionality. The algorithm consists of two…

机器学习 · 统计学 2021-07-21 Liang Ding , Rui Tuo , Xiaowei Zhang

This paper proposes a scalable Bayesian optimization (BO) framework for dense base-station (BS) configuration design. BO can find an optimal BS configuration by iterating parameter search, channel simulation, and probabilistic modeling of…

信息论 · 计算机科学 2026-02-19 Kakeru Takamori , Koya Sato

Asynchronous Bayesian optimization is a recently implemented technique that allows for parallel operation of experimental systems and disjointed workflows. Contrasting with serial Bayesian optimization which individually selects experiments…

机器学习 · 计算机科学 2024-10-23 Amanda A. Volk , Kristofer G. Reyes , Jeffrey G. Ethier , Luke A. Baldwin

Bayesian Optimization (BO) is a surrogate-assisted global optimization technique that has been successfully applied in various fields, e.g., automated machine learning and design optimization. Built upon a so-called infill-criterion and…

神经与进化计算 · 计算机科学 2020-07-03 Elena Raponi , Hao Wang , Mariusz Bujny , Simonetta Boria , Carola Doerr

We introduce a method combining variational autoencoders (VAEs) and deep metric learning to perform Bayesian optimisation (BO) over high-dimensional and structured input spaces. By adapting ideas from deep metric learning, we use label…

Currently available quantum computers suffer from constraints including hardware noise and a limited number of qubits. As such, variational quantum algorithms that utilise a classical optimiser in order to train a parameterised quantum…

量子物理 · 物理学 2023-04-18 Samuel Duffield , Marcello Benedetti , Matthias Rosenkranz

Bayesian models often involve a small set of hyperparameters determined by maximizing the marginal likelihood. Bayesian optimization is a popular iterative method where a Gaussian process posterior of the underlying function is sequentially…

统计计算 · 统计学 2022-08-18 Oskar Gustafsson , Mattias Villani , Pär Stockhammar

This paper deals with the identification of linear stochastic dynamical systems, where the unknowns include system coefficients and noise variances. Conventional approaches that rely on the maximum likelihood estimation (MLE) require…

机器学习 · 统计学 2025-08-18 Jinwen Xu , Qin Lu , Yaakov Bar-Shalom

Many expensive black-box optimisation problems are sensitive to their inputs. In these problems it makes more sense to locate a region of good designs, than a single-possibly fragile-optimal design. Expensive black-box functions can be…

机器学习 · 计算机科学 2021-12-16 Nicholas D. Sanders , Richard M. Everson , Jonathan E. Fieldsend , Alma A. M. Rahat

This study proposes an adaptive experimental design framework for a channel-simulation-based base station (BS) design that supports the joint optimization of transmission power and placement. We consider a system in which multiple…

网络与互联网体系结构 · 计算机科学 2024-10-08 Koya Sato , Katsuya Suto

Bayesian Optimization (BO) is a class of black-box, surrogate-based heuristics that can efficiently optimize problems that are expensive to evaluate, and hence admit only small evaluation budgets. BO is particularly popular for solving…

机器学习 · 计算机科学 2024-06-25 Maria Laura Santoni , Elena Raponi , Renato De Leone , Carola Doerr

Bayesian optimization (BO) is a popular global optimization scheme for sample-efficient optimization in domains with expensive function evaluations. The existing BO techniques are capable of finding a single global optimum solution.…

最优化与控制 · 数学 2023-08-08 Yongsheng Mei , Tian Lan , Mahdi Imani , Suresh Subramaniam

The high simulation cost has been a bottleneck of practical analog/mixed-signal design automation. Many learning-based algorithms require thousands of simulated data points, which is impractical for expensive to simulate circuits. We…

机器学习 · 计算机科学 2023-11-30 Ahmet F. Budak , Keren Zhu , David Z. Pan

Controller tuning and parameter optimization are crucial in system design to improve closed-loop system performance. Bayesian optimization has been established as an efficient model-free controller tuning and adaptation method. However,…

系统与控制 · 电气工程与系统科学 2024-04-24 Christopher König , Raamadaas Krishnadas , Efe C. Balta , Alisa Rupenyan

This paper focuses on Bayesian Optimization in combinatorial spaces. In many applications in the natural science. Broad applications include the study of molecules, proteins, DNA, device structures and quantum circuit designs, a on…

机器学习 · 计算机科学 2020-11-13 Tony C. Wu , Daniel Flam-Shepherd , Alán Aspuru-Guzik

This research delves into optimizing mechanism design, with an emphasis on the energy efficiency and the expansive design possibilities of reciprocating mechanisms. It investigates how to efficiently integrate Computer-Aided Design (CAD)…

系统与控制 · 电气工程与系统科学 2024-03-14 Abdelmajid Ben Yahya , Santiago Ramos Garces , Nick Van Oosterwyck , Annie Cuyt , Stijn Derammelaere

The global optimization of a high-dimensional black-box function under black-box constraints is a pervasive task in machine learning, control, and engineering. These problems are challenging since the feasible set is typically non-convex…

机器学习 · 计算机科学 2021-03-02 David Eriksson , Matthias Poloczek