Documentation supporting "Bayesian optimization for multicomponent supramolecular systems"

In support of "Bayesian optimization for multicomponent supramolecular systems", we share the following data sets and code: Python scripts that allow for reproduction of Bayesian optimization of different case studies in the manuscript with simulated data. Python scripts that were used for experimental Bayesian optimization of different case studies in the manuscript. Data of the ground truth of simulated Bayesian optimization of assembly landscapes.