Recent advances in Bayesian optimization

X Wang, Y **, S Schmitt, M Olhofer - ACM Computing Surveys, 2023‏ - dl.acm.org
Bayesian optimization has emerged at the forefront of expensive black-box optimization due
to its data efficiency. Recent years have witnessed a proliferation of studies on the …

Recent advances and applications of machine learning in solid-state materials science

J Schmidt, MRG Marques, S Botti… - npj computational …, 2019‏ - nature.com
One of the most exciting tools that have entered the material science toolbox in recent years
is machine learning. This collection of statistical methods has already proved to be capable …

Protein design with guided discrete diffusion

N Gruver, S Stanton, N Frey… - Advances in neural …, 2023‏ - proceedings.neurips.cc
A popular approach to protein design is to combine a generative model with a discriminative
model for conditional sampling. The generative model samples plausible sequences while …

Differentiable expected hypervolume improvement for parallel multi-objective Bayesian optimization

S Daulton, M Balandat… - Advances in Neural …, 2020‏ - proceedings.neurips.cc
In many real-world scenarios, decision makers seek to efficiently optimize multiple
competing objectives in a sample-efficient fashion. Multi-objective Bayesian optimization …

Multi-objective gflownets

M Jain, SC Raparthy… - International …, 2023‏ - proceedings.mlr.press
We study the problem of generating diverse candidates in the context of Multi-Objective
Optimization. In many applications of machine learning such as drug discovery and material …

Accelerating Bayesian optimization for biological sequence design with denoising autoencoders

S Stanton, W Maddox, N Gruver… - International …, 2022‏ - proceedings.mlr.press
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 …

A survey on the hypervolume indicator in evolutionary multiobjective optimization

K Shang, H Ishibuchi, L He… - IEEE Transactions on …, 2020‏ - ieeexplore.ieee.org
Hypervolume is widely used as a performance indicator in the field of evolutionary
multiobjective optimization (EMO). It is used not only for performance evaluation of EMO …

An empirical study of the impact of hyperparameter tuning and model optimization on the performance properties of deep neural networks

L Liao, H Li, W Shang, L Ma - ACM Transactions on Software …, 2022‏ - dl.acm.org
Deep neural network (DNN) models typically have many hyperparameters that can be
configured to achieve optimal performance on a particular dataset. Practitioners usually tune …

A survey on multi-objective hyperparameter optimization algorithms for machine learning

A Morales-Hernández, I Van Nieuwenhuyse… - Artificial Intelligence …, 2023‏ - Springer
Hyperparameter optimization (HPO) is a necessary step to ensure the best possible
performance of Machine Learning (ML) algorithms. Several methods have been developed …

Bayesian optimization with active learning of design constraints using an entropy-based approach

D Khatamsaz, B Vela, P Singh, DD Johnson… - npj Computational …, 2023‏ - nature.com
The design of alloys for use in gas turbine engine blades is a complex task that involves
balancing multiple objectives and constraints. Candidate alloys must be ductile at room …