Table Optimization variables for the crossed-barrel design . We solve this optimization problem with the same set of methods employed in the Suzuki-Miyaura cross-coupling case study, using the packages interfaced in the Olymnpus package for Ran- dom Search, Genetic, Hyperopt, and BoTorch. As discussed in Section 3, the method implemented in EDBO package requires a pre-defined discrete search space, meaning that the continuous variables, θ , r, and t, need to be discretized. Here, we consider three discretization schemes for the search domain, evenly divided and spaced by: 100, 10, and 10 points (EDBO_1); 10, 10, and 10 points (EDBO_2); and 10, 5, and 5 points (EDBO_3), respectively. These configurations yield 70,000, 7,000, and 1,750 possible combinations to form the search domain. As for PWAS, two strategies are used to handle integer variables as detailed in the pre-processing step in Section 4, and the same values introduced in 5.1 are used for K init and θ E . Similarly to the Suzuki-Miyaura cross-coupling case study, we run 30 repetitions for statistical analysis. Within each run, we include 10 initial experiments and then allow a maximum of 50 iterations.