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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…

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

At the forefront of state-of-the-art human alignment methods are preference optimization methods (*PO). Prior research has often concentrated on identifying the best-performing method, typically involving a grid search over hyperparameters,…

Computation and Language · Computer Science 2025-04-30 Kian Ahrabian , Xihui Lin , Barun Patra , Vishrav Chaudhary , Alon Benhaim , Jay Pujara , Xia Song

Multi-objective Bayesian optimization (MOBO) provides a principled framework for optimizing expensive black-box functions with multiple objectives. However, existing MOBO methods often struggle with coverage, scalability with respect to the…

Machine Learning · Computer Science 2026-04-20 Yaohong Yang , Sammie Katt , Samuel Kaski

We present GLASSES: Global optimisation with Look-Ahead through Stochastic Simulation and Expected-loss Search. The majority of global optimisation approaches in use are myopic, in only considering the impact of the next function value; the…

Machine Learning · Statistics 2015-10-22 Javier González , Michael Osborne , Neil D. Lawrence

First-order stochastic methods for solving large-scale non-convex optimization problems are widely used in many big-data applications, e.g. training deep neural networks as well as other complex and potentially non-convex machine learning…

Machine Learning · Computer Science 2020-11-23 Matilde Gargiani , Andrea Zanelli , Quoc Tran-Dinh , Moritz Diehl , Frank Hutter

Given a Hyperparameter Optimization(HPO) problem, how to design an algorithm to find optimal configurations efficiently? Bayesian Optimization(BO) and the multi-fidelity BO methods employ surrogate models to sample configurations based on…

Machine Learning · Computer Science 2024-02-22 Yang Zhang , Haiyang Wu , Yuekui Yang

Many real-world applications require solving families of expensive multi-objective optimization problems~(EMOPs) under varying operational conditions. This can be formulated as parametric expensive multi-objective optimization problems…

Machine Learning · Computer Science 2026-05-11 Tingyang Wei , Jiao Liu , Abhishek Gupta , Chin Chun Ooi , Puay Siew Tan , Yew-Soon Ong

Classical evolutionary approaches for multiobjective optimization are quite accurate but incur a lot of queries to the objectives; this can be prohibitive when objectives are expensive oracles. A sample-efficient approach to solving…

Optimization and Control · Mathematics 2025-02-18 Ashwin Renganathan , Kade E. Carlson

Recent work on hyperparameters optimization (HPO) has shown the possibility of training certain hyperparameters together with regular parameters. However, these online HPO algorithms still require running evaluation on a set of validation…

Machine Learning · Computer Science 2021-01-19 Jingkang Wang , Mengye Ren , Ilija Bogunovic , Yuwen Xiong , Raquel Urtasun

We propose a homotopy sampling procedure, loosely based on importance sampling. Starting from a known probability distribution, the homotopy procedure generates the unknown normalization of a target distribution. In the context of…

Computation · Statistics 2021-05-05 Juan M. Restrepo , Jorge M. Ramirez

Recently, some hypergraph-based methods have been proposed to deal with the problem of model fitting in computer vision, mainly due to the superior capability of hypergraph to represent the complex relationship between data points. However,…

Computer Vision and Pattern Recognition · Computer Science 2020-02-14 Shuyuan Lin , Guobao Xiao , Yan Yan , David Suter , Hanzi Wang

Bayesian Optimization (BO) is a sample-efficient black-box optimizer commonly used in search spaces where hyperparameters are independent. However, in many practical AutoML scenarios, there will be dependencies among hyperparameters,…

Machine Learning · Computer Science 2025-01-28 Jiaxing Li , Wei Liu , Chao Xue , Yibing Zhan , Xiaoxing Wang , Weifeng Liu , Dacheng Tao

Despite the recent progress in hyperparameter optimization (HPO), available benchmarks that resemble real-world scenarios consist of a few and very large problem instances that are expensive to solve. This blocks researchers and…

Machine Learning · Computer Science 2019-11-26 Aaron Klein , Zhenwen Dai , Frank Hutter , Neil Lawrence , Javier Gonzalez

We address the challenge of optimizing meta-parameters (hyperparameters) in machine learning, a key factor for efficient training and high model performance. Rather than relying on expensive meta-parameter search methods, we introduce…

Machine Learning · Computer Science 2025-07-10 Arsalan Sharifnassab , Saber Salehkaleybar , Richard Sutton

The tuning of hyperparameters becomes increasingly important as machine learning (ML) models have been extensively applied in data mining applications. Among various approaches, Bayesian optimization (BO) is a successful methodology to tune…

Machine Learning · Computer Science 2022-06-07 Yang Li , Yu Shen , Huaijun Jiang , Tianyi Bai , Wentao Zhang , Ce Zhang , Bin Cui

Bayesian optimization has become a successful tool for hyperparameter optimization of machine learning algorithms, such as support vector machines or deep neural networks. Despite its success, for large datasets, training and validating a…

Machine Learning · Computer Science 2017-03-08 Aaron Klein , Stefan Falkner , Simon Bartels , Philipp Hennig , Frank Hutter

Hyperparameter tuning is an omnipresent problem in machine learning as it is an integral aspect of obtaining the state-of-the-art performance for any model. Most often, hyperparameters are optimized just by training a model on a grid of…

Machine Learning · Computer Science 2019-06-28 Hadi S. Jomaa , Josif Grabocka , Lars Schmidt-Thieme

We present a new software, HYPPO, that enables the automatic tuning of hyperparameters of various deep learning (DL) models. Unlike other hyperparameter optimization (HPO) methods, HYPPO uses adaptive surrogate models and directly accounts…

Automatically searching for optimal hyperparameter configurations is of crucial importance for applying deep learning algorithms in practice. Recently, Bayesian optimization has been proposed for optimizing hyperparameters of various…

Artificial Intelligence · Computer Science 2017-01-24 Ilija Ilievski , Taimoor Akhtar , Jiashi Feng , Christine Annette Shoemaker
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