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We present an open-source, performant, pure-python molecular dynamics (MD) suite for non-ideal plasmas. The code, Sarkas, aims to accelerate the research process by providing an MD code but also pre- and post-processing tools. Sarkas offers…

等离子体物理 · 物理学 2022-01-05 Luciano G. Silvestri , Lucas J. Stanek , Gautham Dharuman , Yongjun Choi , Michael S. Murillo

Optimization of high-dimensional black-box functions is an extremely challenging problem. While Bayesian optimization has emerged as a popular approach for optimizing black-box functions, its applicability has been limited to…

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

Bundle adjustment (BA) is a critical technique in various robotic applications such as simultaneous localization and mapping (SLAM), augmented reality (AR), and photogrammetry. BA optimizes parameters such as camera poses and 3D landmarks…

机器人学 · 计算机科学 2026-05-19 Zitong Zhan , Huan Xu , Zihang Fang , Xinpeng Wei , Yaoyu Hu , Chen Wang

The Python Battery Optimisation and Parameterisation (PyBOP) package provides methods for estimating and optimising battery model parameters, offering both deterministic and stochastic approaches with example workflows to assist users.…

系统与控制 · 电气工程与系统科学 2026-01-16 Brady Planden , Nicola E. Courtier , Martin Robinson , Agriya Khetarpal , Ferran Brosa Planella , David A. Howey

We consider computationally expensive blackbox optimization problems and present a method that employs surrogate models and concurrent computing at the search step of the mesh adaptive direct search (MADS) algorithm. Specifically, we solve…

最优化与控制 · 数学 2021-07-28 Bastien Talgorn , Stéphane Alarie , Michael Kokkolaras

We present a new algorithm ASEBO for optimizing high-dimensional blackbox functions. ASEBO adapts to the geometry of the function and learns optimal sets of sensing directions, which are used to probe it, on-the-fly. It addresses the…

最优化与控制 · 数学 2019-06-06 Krzysztof Choromanski , Aldo Pacchiano , Jack Parker-Holder , Yunhao Tang

Bayesian optimization (BO) is one of the most powerful strategies to solve computationally expensive-to-evaluate blackbox optimization problems. However, BO methods are conventionally used for optimization problems of small dimension…

最优化与控制 · 数学 2025-02-10 Rémy Priem , Youssef Diouane , Nathalie Bartoli , Sylvain Dubreuil , Paul Saves

For a wide range of applications the structure of systems like Neural Networks or complex simulations, is unknown and approximation is costly or even impossible. Black-box optimization seeks to find optimal (hyper-) parameters for these…

机器学习 · 计算机科学 2023-09-06 Janina Schreiber , Damar Wicaksono , Michael Hecht

Bayesian optimization (BO) is a popular approach for optimizing expensive-to-evaluate black-box objective functions. An important challenge in BO is its application to high-dimensional search spaces due in large part to the curse of…

机器学习 · 计算机科学 2025-05-27 Wei-Ting Tang , Joel A. Paulson

Bayesian optimization is a powerful method for optimizing black-box functions with limited function evaluations. Recent works have shown that optimization in a latent space through deep generative models such as variational autoencoders…

机器学习 · 计算机科学 2023-11-21 Seunghun Lee , Jaewon Chu , Sihyeon Kim , Juyeon Ko , Hyunwoo J. Kim

PyVBMC is a Python implementation of the Variational Bayesian Monte Carlo (VBMC) algorithm for posterior and model inference for black-box computational models (Acerbi, 2018, 2020). VBMC is an approximate inference method designed for…

机器学习 · 统计学 2023-06-29 Bobby Huggins , Chengkun Li , Marlon Tobaben , Mikko J. Aarnos , Luigi Acerbi

Bayesian Optimization (BO) is a powerful tool for optimizing expensive black-box objective functions. While extensive research has been conducted on the single-objective optimization problem, the multi-objective optimization problem remains…

机器学习 · 计算机科学 2025-10-27 Lam Ngo , Huong Ha , Jeffrey Chan , Hongyu Zhang

One of the most challenging problems in evolutionary computation is to select from its family of diverse solvers one that performs well on a given problem. This algorithm selection problem is complicated by the fact that different phases of…

神经与进化计算 · 计算机科学 2020-06-12 Diederick Vermetten , Hao Wang , Carola Doerr , Thomas Bäck

This paper introduces PyGAD, an open-source easy-to-use Python library for building the genetic algorithm. PyGAD supports a wide range of parameters to give the user control over everything in its life cycle. This includes, but is not…

神经与进化计算 · 计算机科学 2021-06-14 Ahmed Fawzy Gad

Bundle adjustment (BA) is a fundamental optimization technique used in many crucial applications, including 3D scene reconstruction, robotic localization, camera calibration, autonomous driving, space exploration, street view map generation…

图像与视频处理 · 电气工程与系统科学 2019-05-08 Shuzhen Qin , Qiang Liu , Bo Yu , Shaoshan Liu

In many real-world problems, we want to infer some property of an expensive black-box function $f$, given a budget of $T$ function evaluations. One example is budget constrained global optimization of $f$, for which Bayesian optimization is…

机器学习 · 统计学 2021-07-07 Willie Neiswanger , Ke Alexander Wang , Stefano Ermon

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

For building successful Machine Learning (ML) systems, it is imperative to have high quality data and well tuned learning models. But how can one assess the quality of a given dataset? And how can the strengths and weaknesses of a model on…

机器学习 · 计算机科学 2021-09-30 Pedro Yuri Arbs Paiva , Kate Smith-Miles , Maria Gabriela Valeriano , Ana Carolina Lorena

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…

机器学习 · 计算机科学 2025-04-09 Erik Hellsten , Carl Hvarfner , Leonard Papenmeier , Luigi Nardi

We introduce a Python open-source library for $\mathcal{X}$-armed bandit and online blackbox optimization named PyXAB. PyXAB contains the implementations for more than 10 $\mathcal{X}$-armed bandit algorithms, such as HOO, StoSOO, HCT, and…

机器学习 · 统计学 2023-03-08 Wenjie Li , Haoze Li , Jean Honorio , Qifan Song