Along with an increase in chemical diversity, additional large molecules (>20 heavy atoms), were also included in Generation 2 sets relative to Generation 1. These larger molecules also included more flexible molecules with many rotatable bonds sampling a range of structurally diverse local minima, as well as manifesting complex nonbonded intramolecular interactions arising from diverse chemistries, thus better sampling from possible complexities in training torsional space. A comparison of number of heavy atoms between Generation 1 and 2 datasets is shown in SI Figure , and an extended tail in the region of >20 heavy atoms can be observed.