Knowledge extraction in catalysis utilizing design of experiments and machine learning

Practical Bayesian Optimization of Machine Learning Algorithms

Jasper Snoek, Hugo Larochelle, Ryan P. Adams · arXiv (Cornell University) · 2012 · 5.7K citations · Full text

Computing, Computer Science, Artificial Intelligence +16

Box-Behnken design: An alternative for the optimization of analytical methods

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Architecture, Mathematics, Design Optimization +5

Accelerated discovery of CO2 electrocatalysts using active machine learning

Miao Zhong, Kevin Tran, Yimeng Min et al. · Nature · 2020 · 1.5K citations

Natural Sciences, Chemical Engineering, Computer Science +16

Bayesian reaction optimization as a tool for chemical synthesis

Benjamin J. Shields, Jason M. Stevens, Jun Li et al. · Nature · 2021 · 1K citations

Engineering, Chemical Engineering, Chemistry +14

Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design

Turab Lookman, Prasanna V. Balachandran, Dezhen Xue et al. · npj Computational Materials · 2019 · 686 citations · Full text

Natural Sciences, Materials Engineering, Materials Science +17