Nature

Best practices for multi-fidelity Bayesian optimization in materials and molecular research

Among machine learning techniques, Bayesian optimization (BO) has emerged as the go-to choice for optimizing the design of experiments in the chemical domain 1,2,3,4. BO, grounded in a probabilistic ...
Nature

The impact of Bayesian optimization on feature selection

Feature selection is an indispensable step for the analysis of high-dimensional molecular data. Despite its importance, consensus is lacking on how to choose the most appropriate feature selection ...