We repeated each run of the stochastic search algorithms (Uniform, EI, and LCB) five times for each of 572 molecules. Four rigid molecules were ignored, and the results are summarized below. Note that due to occasional numerical instabilities, GPyOpt terminated early before reaching the maximum number of iterations requested. This was manifested by a non-positive definite kernel error. We separated out these molecules with "early stopping", and are listed in Additional File 2. We also discuss possible solutions to address this issue in Section 4.5.