Self-driving laboratories for chemistry and materials science

G Tom, SP Schmid, SG Baird, Y Cao, K Darvish… - Chemical …, 2024 - ACS Publications
Self-driving laboratories (SDLs) promise an accelerated application of the scientific method.
Through the automation of experimental workflows, along with autonomous experimental …

Hyperparameter optimization: Foundations, algorithms, best practices, and open challenges

B Bischl, M Binder, M Lang, T Pielok… - … : Data Mining and …, 2023 - Wiley Online Library
Most machine learning algorithms are configured by a set of hyperparameters whose values
must be carefully chosen and which often considerably impact performance. To avoid a time …

Tree-structured parzen estimator: Understanding its algorithm components and their roles for better empirical performance

S Watanabe - arxiv preprint arxiv:2304.11127, 2023 - arxiv.org
Recent advances in many domains require more and more complicated experiment design.
Such complicated experiments often have many parameters, which necessitate parameter …

Scene text recognition with permuted autoregressive sequence models

D Bautista, R Atienza - European conference on computer vision, 2022 - Springer
Context-aware STR methods typically use internal autoregressive (AR) language models
(LM). Inherent limitations of AR models motivated two-stage methods which employ an …

Unexpected improvements to expected improvement for bayesian optimization

S Ament, S Daulton, D Eriksson… - Advances in …, 2023 - proceedings.neurips.cc
Expected Improvement (EI) is arguably the most popular acquisition function in Bayesian
optimization and has found countless successful applications, but its performance is often …

SMAC3: A versatile Bayesian optimization package for hyperparameter optimization

M Lindauer, K Eggensperger, M Feurer… - Journal of Machine …, 2022 - jmlr.org
Algorithm parameters, in particular hyperparameters of machine learning algorithms, can
substantially impact their performance. To support users in determining well-performing …

Bayesian optimization is superior to random search for machine learning hyperparameter tuning: Analysis of the black-box optimization challenge 2020

R Turner, D Eriksson, M McCourt… - NeurIPS 2020 …, 2021 - proceedings.mlr.press
This paper presents the results and insights from the black-box optimization (BBO)
challenge at NeurIPS2020 which ran from July–October, 2020. The challenge emphasized …

[HTML][HTML] A review of uncertainty quantification in deep learning: Techniques, applications and challenges

M Abdar, F Pourpanah, S Hussain, D Rezazadegan… - Information fusion, 2021 - Elsevier
Uncertainty quantification (UQ) methods play a pivotal role in reducing the impact of
uncertainties during both optimization and decision making processes. They have been …

Deep learning for time series forecasting: a survey

JF Torres, D Hadjout, A Sebaa, F Martínez-Álvarez… - Big data, 2021 - liebertpub.com
Time series forecasting has become a very intensive field of research, which is even
increasing in recent years. Deep neural networks have proved to be powerful and are …

SMT 2.0: A Surrogate Modeling Toolbox with a focus on hierarchical and mixed variables Gaussian processes

P Saves, R Lafage, N Bartoli, Y Diouane… - … in Engineering Software, 2024 - Elsevier
Abstract The Surrogate Modeling Toolbox (SMT) is an open-source Python package that
offers a collection of surrogate modeling methods, sampling techniques, and a set of sample …