where 𝜉 IJK ~ 𝑓 M (𝑥) and 𝜉 IJK ~ 𝑓 M (𝑿) are samples from the posterior of the GP. We use BOtorch for implementations of GPs and Bayesian optimization. For the experimental C-H activation case studies shown in Scheme 4-6, the qNEI acquisition function was used, while EI was used in the simulation case studies due to computational limitations.