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Bayesian network structure learning algorithms with limited data are being used in domains such as systems biology and neuroscience to gain insight into the underlying processes that produce observed data. Learning reliable networks from…

Machine Learning · Statistics 2013-07-10 Diane Oyen , Terran Lane

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal…

Machine Learning · Computer Science 2020-08-04 Lidan Wang , Franck Dernoncourt , Trung Bui

Self-driving laboratories (SDLs) are combining recent technological advances in robotics, automation, and machine learning based data analysis and decision-making to perform autonomous experimentation toward human-directed goals without…

Machine Learning · Computer Science 2025-12-18 Luca Torresi , Pascal Friederich

Surrogate models - also called emulators - are widely used to facilitate Bayesian inference in settings where computational costs preclude the use of standard posterior inference algorithms. Their deployment is now standard practice across…

Methodology · Statistics 2026-03-17 Andrew Gerard Roberts , Michael C. Dietze , Jonathan H. Huggins

Surrogate model-based optimization has been increasingly used in the field of engineering design. It involves creating a surrogate model with objective functions or constraints based on the data obtained from simulations or real-world…

Optimization and Control · Mathematics 2023-08-28 Minyoung Jwa , Jihoon Kim , Seungyeon Shin , Ah-hyeon Jin , Dongju Shin , Namwoo Kang

Learning controller parameters from closed-loop data has been shown to improve closed-loop performance. Bayesian optimization, a widely used black-box and sample-efficient learning method, constructs a probabilistic surrogate of the…

Machine Learning · Computer Science 2025-12-15 Sebastian Hirt , Valentinus Suwanto , Hendrik Alsmeier , Maik Pfefferkorn , Rolf Findeisen

Bayesian optimisation is a popular technique for hyperparameter learning but typically requires initial exploration even in cases where similar prior tasks have been solved. We propose to transfer information across tasks using learnt…

Machine Learning · Statistics 2019-05-28 Ho Chung Leon Law , Peilin Zhao , Lucian Chan , Junzhou Huang , Dino Sejdinovic

Correctly setting the parameters of a production machine is essential to improve product quality, increase efficiency, and reduce production costs while also supporting sustainability goals. Identifying optimal parameters involves an…

Machine Learning · Computer Science 2025-03-24 Philipp Wagner , Tobias Nagel , Philipp Leube , Marco F. Huber

Selecting the optimal combination of a machine learning (ML) algorithm and its hyper-parameters is crucial for the development of high-performance ML systems. However, since the combination of ML algorithms and hyper-parameters is enormous,…

Machine Learning · Computer Science 2025-02-14 Kazuki Ishikawa , Ryota Ozaki , Yohei Kanzaki , Ichiro Takeuchi , Masayuki Karasuyama

We demonstrate the adaption of three established methods to the field of surrogate machine learning model development. These methods are data augmentation, custom loss functions and transfer learning. Each of these methods have seen…

Machine Learning · Computer Science 2022-11-04 H. Rhys Jones , Tingting Mu , Andrei C. Popescu , Yusuf Sulehman

The transferability of adversarial examples allows for the attack on unknown deep neural networks (DNNs), posing a serious threat to many applications and attracting great attention. In this paper, we improve the transferability of…

Machine Learning · Computer Science 2025-10-16 Qizhang Li , Yiwen Guo , Xiaochen Yang , Wangmeng Zuo , Hao Chen

Multidisciplinary design optimization methods aim at adapting numerical optimization techniques to the design of engineering systems involving multiple disciplines. In this context, a large number of mixed continuous, integer and…

Surrogate models are frequently employed as efficient substitutes for the costly execution of real-world processes. However, constructing a high-quality surrogate model often demands extensive data acquisition. A solution to this issue is…

Machine Learning · Computer Science 2025-05-05 Shuaiqun Pan , Diederick Vermetten , Manuel López-Ibáñez , Thomas Bäck , Hao Wang

Many real-world problems are usually computationally costly and the objective functions evolve over time. Data-driven, a.k.a. surrogate-assisted, evolutionary optimization has been recognized as an effective approach for tackling expensive…

Neural and Evolutionary Computing · Computer Science 2022-11-08 Ke Li , Renzhi Chen , Xin Yao

The transferability of adversarial examples across deep neural networks (DNNs) is the crux of many black-box attacks. Many prior efforts have been devoted to improving the transferability via increasing the diversity in inputs of some…

Machine Learning · Computer Science 2023-07-20 Qizhang Li , Yiwen Guo , Wangmeng Zuo , Hao Chen

Bayesian optimization (BO) is a sample efficient approach to automatically tune the hyperparameters of machine learning models. In practice, one frequently has to solve similar hyperparameter tuning problems sequentially. For example, one…

Machine Learning · Computer Science 2021-02-26 Samuel Horváth , Aaron Klein , Peter Richtárik , Cédric Archambeau

Purpose: Machine learning is broadly used for clinical data analysis. Before training a model, a machine learning algorithm must be selected. Also, the values of one or more model parameters termed hyper-parameters must be set. Selecting…

Machine Learning · Computer Science 2018-12-10 Xueqiang Zeng , Gang Luo

Machine-learning models that learn from data to predict how protein sequence encodes function are emerging as a useful protein engineering tool. However, when using these models to suggest new protein designs, one must deal with the vast…

Quantitative Methods · Quantitative Biology 2021-07-07 Brian L. Hie , Kevin K. Yang

Optimization strategies driven by machine learning, such as Bayesian optimization, are being explored across experimental sciences as an efficient alternative to traditional design of experiment. When combined with automated laboratory…

Optimization and Control · Mathematics 2022-10-18 Riley J. Hickman , Matteo Aldeghi , Florian Häse , Alán Aspuru-Guzik

This paper considers the estimation and prediction of a high-dimensional linear regression in the setting of transfer learning, using samples from the target model as well as auxiliary samples from different but possibly related regression…

Methodology · Statistics 2020-06-19 Sai Li , T. Tony Cai , Hongzhe Li