Using this approach, we selected 447 HTE products from the virtual product space, as shown in the "sampling-selected HTE products" of Figure . Glorius et al. emphasized that robust models generally require a dataset comprising at least 500 substrate combinations and sufficient diversity. We also manually supplemented 186 products with additional compounds that were cost-effective and structurally appropriate. As shown in the "expert-selected HTE products" of Figure , The expert-selected HTE products cover some extents of the space that were not addressed by the machine-selected region. Eventually this yields a final dataset of 632 products corresponding to 632 unique substrate pairs, which include a total of 70 amines and 66 acids. This final selection of approximately 1% of the original virtual compound space adequately represented the diversity of the entire virtual library.