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We present mlr3mbo, a comprehensive and modular toolbox for Bayesian optimization in R. mlr3mbo supports single- and multi-objective optimization, multi-point proposals, batch and asynchronous parallelization, input and output…

This paper provides the description of a novel, multi-purpose spline library. In accordance with the increasingly diverse modes of usage of splines, it is multi-purpose in the sense that it supports geometry representation, finite element…

Bayesian Optimisation (BO) refers to a suite of techniques for global optimisation of expensive black box functions, which use introspective Bayesian models of the function to efficiently search for the optimum. While BO has been applied…

We present solidfmm, a highly optimised C++ library for the solid harmonics as they are needed in fast multipole methods. The library provides efficient, vectorised implementations of the translation operations M2M, M2L, and L2L, and is…

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…

Bayesian optimization (BO) is a powerful technology for optimizing noisy expensive-to-evaluate black-box functions, with a broad range of real-world applications in science, engineering, economics, manufacturing, and beyond. In this paper,…

BLASFEO is a dense linear algebra library providing high-performance implementations of BLAS- and LAPACK-like routines for use in embedded optimization. A key difference with respect to existing high-performance implementations of BLAS is…

Bayesian Optimization (BO) is a sample-efficient optimization algorithm widely employed across various applications. In some challenging BO tasks, input uncertainty arises due to the inevitable randomness in the optimization process, such…

Library learning compresses a given corpus of programs by extracting common structure from the corpus into reusable library functions. Prior work on library learning suffers from two limitations that prevent it from scaling to larger, more…

Bayesian optimization (BayesOpt) is a gold standard for query-efficient continuous optimization. However, its adoption for drug design has been hindered by the discrete, high-dimensional nature of the decision variables. We develop a new…

Bayesian optimization (BO) is a sequential approach for optimizing black-box objective functions using zeroth-order noisy observations. In BO, Gaussian processes (GPs) are employed as probabilistic surrogate models to estimate the objective…

MLPACK is a state-of-the-art, scalable, multi-platform C++ machine learning library released in late 2011 offering both a simple, consistent API accessible to novice users and high performance and flexibility to expert users by leveraging…

We present mlrMBO, a flexible and comprehensive R toolbox for model-based optimization (MBO), also known as Bayesian optimization, which addresses the problem of expensive black-box optimization by approximating the given objective function…

Open-source libraries are have a catalytic role in research pipelines, where new methods must be compared against up-to-date baselines. We present the GLobal Optimization Benchmark (GLOBe) modular Python library that unifies classical and…

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…

We propose MUMBO, the first high-performing yet computationally efficient acquisition function for multi-task Bayesian optimization. Here, the challenge is to perform efficient optimization by evaluating low-cost functions somehow related…

mlpack is an open-source C++ machine learning library with an emphasis on speed and flexibility. Since its original inception in 2007, it has grown to be a large project implementing a wide variety of machine learning algorithms, from…

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…

We introduce cilantro, an open-source C++ library for geometric and general-purpose point cloud data processing. The library provides functionality that covers low-level point cloud operations, spatial reasoning, various methods for point…

Bayesian optimization (BO) is an efficient framework for optimization of black-box objectives when function evaluations are costly and gradient information is not easily accessible. BO has been successfully applied to automate the task of…