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Bayesian optimization (BO) has become an indispensable tool for autonomous decision-making across diverse applications from autonomous vehicle control to accelerated drug and materials discovery. With the growing interest in self-driving…

Machine Learning · Computer Science 2025-08-22 Gary Tom , Stanley Lo , Samantha Corapi , Alan Aspuru-Guzik , Benjamin Sanchez-Lengeling

Hyper-parameter optimization is one of the most tedious yet crucial steps in training machine learning models. There are numerous methods for this vital model-building stage, ranging from domain-specific manual tuning guidelines suggested…

Machine Learning · Computer Science 2023-03-08 Ahmad Esmaeili , Zahra Ghorrati , Eric T. Matson

There is a clear need for efficient algorithms to tune hyperparameters for statistical learning schemes, since the commonly applied search methods (such as grid search with N-fold cross-validation) are inefficient and/or approximate.…

Machine Learning · Computer Science 2020-04-07 Luis Miguel Lopez-Ramos , Baltasar Beferull-Lozano

Hyperparameter optimization (HPO) is a powerful technique for automating the tuning of machine learning (ML) models. However, in many real-world applications, accuracy is only one of multiple performance criteria that must be considered.…

Machine Learning · Computer Science 2023-05-12 Noor Awad , Ayushi Sharma , Philipp Muller , Janek Thomas , Frank Hutter

Finding the optimal parameter setting (i.e. the optimal population size, the optimal mutation probability, the optimal evolutionary model etc) for an Evolutionary Algorithm (EA) is a difficult task. Instead of evolving only the parameters…

Neural and Evolutionary Computing · Computer Science 2021-09-29 Mihai Oltean , Crina Groşan

Quantification and minimization of uncertainty is an important task in the design of electromagnetic devices, which comes with high computational effort. We propose a hybrid approach combining the reliability and accuracy of a Monte Carlo…

Machine Learning · Computer Science 2022-04-12 Mona Fuhrländer , Sebastian Schöps

The genetic algorithm (GA) is an optimization and search technique based on the principles of genetics and natural selection. A GA allows a population composed of many individuals to evolve under specified selection rules to a state that…

Neural and Evolutionary Computing · Computer Science 2016-08-14 Yılmaz Kaya , Murat Uyar , Ramazan Tek\D{j}n

In the field of machine learning (ML) for materials optimization, active learning algorithms, such as Bayesian Optimization (BO), have been leveraged for guiding autonomous and high-throughput experimentation systems. However, very few…

The performance of deep neural networks crucially depends on good hyperparameter configurations. Bayesian optimization is a powerful framework for optimizing the hyperparameters of DNNs. These methods need sufficient evaluation data to…

Machine Learning · Computer Science 2021-07-22 Yang Li , Jiawei Jiang , Yingxia Shao , Bin Cui

Robotics and automation offer massive accelerations for solving intractable, multivariate scientific problems such as materials discovery, but the available search spaces can be dauntingly large. Bayesian optimization (BO) has emerged as a…

Machine Learning · Computer Science 2025-09-22 Abdoulatif Cisse , Xenophon Evangelopoulos , Sam Carruthers , Vladimir V. Gusev , Andrew I. Cooper

In order to improve reproducibility, deep reinforcement learning (RL) has been adopting better scientific practices such as standardized evaluation metrics and reporting. However, the process of hyperparameter optimization still varies…

Machine Learning · Computer Science 2023-06-05 Theresa Eimer , Marius Lindauer , Roberta Raileanu

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

A genetic algorithm (GA) is a search method that optimises a population of solutions by simulating natural evolution. Good solutions reproduce together to create better candidates. The standard GA assumes that any two solutions can mate.…

Neural and Evolutionary Computing · Computer Science 2021-04-12 Aymeric Vie

Portfolio optimisation is a multi-objective optimisation problem (MOP), where an investor aims to optimise the conflicting criteria of maximising a portfolio's expected return whilst minimising its risk and other costs. However, selecting a…

Computational Engineering, Finance, and Science · Computer Science 2021-07-06 Terence van Zyl , Matthew Woolway , Andrew Paskaramoorthy

The exploration \& exploitation dilemma poses significant challenges in reinforcement learning (RL). Recently, curiosity-based exploration methods achieved great success in tackling hard-exploration problems. However, they necessitate…

Machine Learning · Computer Science 2024-12-06 Yiran Wang , Chenshu Liu , Yunfan Li , Sanae Amani , Bolei Zhou , Lin F. Yang

There has been a growing interest in off-policy evaluation in the literature such as recommender systems and personalized medicine. We have so far seen significant progress in developing estimators aimed at accurately estimating the…

Machine Learning · Computer Science 2024-04-24 Yuta Saito , Masahiro Nomura

An important step in the task of neural network design, such as hyper-parameter optimization (HPO) or neural architecture search (NAS), is the evaluation of a candidate model's performance. Given fixed computational resources, one can…

Machine Learning · Computer Science 2021-03-09 Shengcao Cao , Xiaofang Wang , Kris Kitani

Experimental (design) optimization is a key driver in designing and discovering new products and processes. Bayesian Optimization (BO) is an effective tool for optimizing expensive and black-box experimental design processes. While Bayesian…

Machine Learning · Computer Science 2024-02-28 Arun Kumar A , Alistair Shilton , Sunil Gupta , Santu Rana , Stewart Greenhill , Svetha Venkatesh

Evolutionary Algorithms (EAs) are being routinely applied for a variety of optimization tasks, and real-parameter optimization in the presence of constraints is one such important area. During constrained optimization EAs often create…

Neural and Evolutionary Computing · Computer Science 2015-04-20 Nikhil Padhye , Pulkit Mittal , Kalyanmoy Deb

A key drawback of the current generation of artificial decision-makers is that they do not adapt well to changes in unexpected situations. This paper addresses the situation in which an AI for aerial dog fighting, with tunable parameters…

Machine Learning · Statistics 2016-12-14 Brett Israelsen , Nisar Ahmed