On every epoch, we generate 1, 000 sequences with top-80% gumbel-softmax activation, with the maximum length restriction of 100 corresponding to the training dataset statistics. Experimentally, fixed p in top-p sampling is almost always optimal on every iteration and epoch, while temperature or top-k sampling require constant adjustment of their respective hyperparameters. Generated sets are evaluated using metrics from Section IV-D. The radius and length of Morgan fingerprints are set to 2 and 1024, respectively. Validity and Uniqueness are assessed on the first 1, 000 strings; to get Novelty scores, invalid and repetitive strings are removed and newly generated until a supplemented set is unique and valid; IntDiv, SNN, and KL are correspondingly evaluated on a generated set of 1, 000 novel strings. Optionally, RAC or loss values are monitored for early stopping. We present the results on the 12 th epoch (see Table ), although epochs 5-7 already demonstrate reasonable Validity, Novelty, and IntDiv scores.