Two evaluation subsets of data were held out to assess the model performance in silico prior to the VS phase. Both subsets were drawn from the collected DEL dataset. The first subset was selected at random, while the second, "out-of-distribution" 32 subset, was chosen to assess the models' ability to extrapolate to dissimilar chemically dissimilar compounds (see Methods for more details). Both subsets showed good performance across a variety of metrics (Table ), with little variation in performance based on the type of fingerprints that were used for training (Tables &).