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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…

机器学习 · 计算机科学 2025-04-22 Diantong Li , Fengxue Zhang , Chong Liu , Yuxin Chen

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often non-differentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition…

机器学习 · 计算机科学 2024-02-22 Arpan Biswas , Sai Mani Prudhvi Valleti , Rama Vasudevan , Maxim Ziatdinov , Sergei V. Kalinin

Bayesian optimization (BO) has become an effective approach for black-box function optimization problems when function evaluations are expensive and the optimum can be achieved within a relatively small number of queries. However, many…

机器学习 · 统计学 2018-08-06 Zi Wang , Clement Gehring , Pushmeet Kohli , Stefanie Jegelka

Bayesian Optimization (BO) is a powerful method for optimizing black-box functions by combining prior knowledge with ongoing function evaluations. BO constructs a probabilistic surrogate model of the objective function given the covariates,…

机器学习 · 统计学 2025-08-26 Roi Naveiro , Becky Tang

In this paper, we propose and analyze a trust-region model-based algorithm for solving unconstrained stochastic optimization problems. Our framework utilizes random models of an objective function $f(x)$, obtained from stochastic…

最优化与控制 · 数学 2016-09-26 Ruobing Chen , Matt Menickelly , Katya Scheinberg

This paper proposes a random subspace trust-region algorithm for general convex-constrained derivative-free optimization (DFO) problems. Similar to previous random subspace DFO methods, the convergence of our algorithm requires a certain…

最优化与控制 · 数学 2026-05-14 Yiwen Chen , Warren Hare , Amy Wiebe

Optimizing expensive-to-evaluate black-box functions of discrete (and potentially continuous) design parameters is a ubiquitous problem in scientific and engineering applications. Bayesian optimization (BO) is a popular, sample-efficient…

机器学习 · 计算机科学 2022-10-20 Samuel Daulton , Xingchen Wan , David Eriksson , Maximilian Balandat , Michael A. Osborne , Eytan Bakshy

Bayesian optimization (BO) is a popular paradigm for global optimization of expensive black-box functions, but there are many domains where the function is not completely a black-box. The data may have some known structure (e.g. symmetries)…

机器学习 · 计算机科学 2022-12-08 Samuel Kim , Peter Y. Lu , Charlotte Loh , Jamie Smith , Jasper Snoek , Marin Soljačić

Trust region methods are a popular tool in reinforcement learning as they yield robust policy updates in continuous and discrete action spaces. However, enforcing such trust regions in deep reinforcement learning is difficult. Hence, many…

机器学习 · 计算机科学 2021-03-10 Fabian Otto , Philipp Becker , Ngo Anh Vien , Hanna Carolin Ziesche , Gerhard Neumann

Large Language Models (LLMs) have enabled self-improving AI systems that iteratively generate, evaluate, and refine their outcomes. Recent studies show that prompt-optimization-based self-improvement can outperform state-of-the-art…

人工智能 · 计算机科学 2026-01-07 Enoch Hyunwook Kang , Hema Yoganarasimhan

Bayesian optimization is a class of global optimization techniques. In Bayesian optimization, the underlying objective function is modeled as a realization of a Gaussian process. Although the Gaussian process assumption implies a random…

统计理论 · 数学 2023-05-08 Rui Tuo , Wenjia Wang

Bayesian optimization (BO) and its batch extensions are successful for optimizing expensive black-box functions. However, these traditional BO approaches are not yet ideal for optimizing less expensive functions when the computational cost…

机器学习 · 计算机科学 2018-11-06 Vu Nguyen , Sunil Gupta , Santu Rana , Cheng Li , Svetha Venkatesh

We consider Bayesian optimization of objective functions of the form $\rho[ F(x, W) ]$, where $F$ is a black-box expensive-to-evaluate function and $\rho$ denotes either the VaR or CVaR risk measure, computed with respect to the randomness…

机器学习 · 统计学 2020-11-05 Sait Cakmak , Raul Astudillo , Peter Frazier , Enlu Zhou

Bayesian Optimization (BO) is an effective approach for global optimization of black-box functions when function evaluations are expensive. Most prior works use Gaussian processes to model the black-box function, however, the use of kernels…

机器学习 · 计算机科学 2023-09-25 Dat Phan-Trong , Hung Tran-The , Sunil Gupta

The partially observable constrained optimization problems (POCOPs) impede data-driven optimization techniques since an infeasible solution of POCOPs can provide little information about the objective as well as the constraints. We endeavor…

机器学习 · 计算机科学 2023-12-27 Shengbo Wang , Ke Li

Black-box optimization (BBO) involves functions that are unknown, inexact and/or expensive-to-evaluate. Existing BBO algorithms face several challenges, including high computational cost from extensive evaluations, difficulty in handling…

最优化与控制 · 数学 2025-09-26 Zixuan Zhang , Xiaowei Song , Jiaming Li , Yujiao Zeng , Yaling Nie , Min Zhu , Dongyun Lu , Yibo Zhang , Xin Xiao , Jie Li

Bayesian optimization (BO) is an effective technique for black-box optimization. However, its applicability is typically limited to moderate-budget problems due to the cubic complexity of fitting the Gaussian process (GP) surrogate model.…

机器学习 · 统计学 2025-10-13 Qiyu Wei , Haowei Wang , Zirui Cao , Songhao Wang , Richard Allmendinger , Mauricio A Álvarez

Bayesian optimization is a coherent, ubiquitous approach to decision-making under uncertainty, with applications including multi-arm bandits, active learning, and black-box optimization. Bayesian optimization selects decisions (i.e.…

机器学习 · 计算机科学 2023-12-13 Samuel Stanton , Wesley Maddox , Andrew Gordon Wilson

Bayesian optimization has emerged as a highly effective tool for the safe online optimization of systems, due to its high sample efficiency and noise robustness. To further enhance its efficiency, reduced physical models of the system can…

机器学习 · 计算机科学 2024-06-18 Jannis O. Lübsen , Christian Hespe , Annika Eichler

Bayesian optimization (BO) is a powerful approach to sample-efficient optimization of black-box objective functions. However, the application of BO to areas such as recommendation systems often requires taking the interpretability and…

机器学习 · 计算机科学 2023-03-06 Sulin Liu , Qing Feng , David Eriksson , Benjamin Letham , Eytan Bakshy