where the numerator is the Shannon entropy, 𝑛 is the number of unique scaffolds considered, 𝑐 " is the number of compounds containing the i-th scaffold, and 𝑃 is the total number of compounds among the considered 𝑛 scaffolds. The denominator bounds the values to the interval [0,1]. Tables Validity, uniqueness and novelty of molecules depending on data augmentation and sampling temperature. Each experiment was run for 10 epochs and repeated 10 times.