To further demonstrate the diversity of our molecular database, we compare our molecular database with the open-source COMPAS-2x dataset in terms of heavy atom numbers (Figure ) and molecular weight (Figure ) distribution. It can be observed that our molecular database contains larger molecules: while most molecules in COMPAS-2x have fewer than 50 heavy atoms and a molecular weight of less than 600 Da, approximately 60% of the molecules in our database have more than 50 heavy atoms and a molecular weight greater than 600. We also compare the distribution of our molecular database with the COMPAS-2x database and the largest fragment-assembly-based database, FORMED with 0.1M structures, in the 2D space of our molecular representation using t-SNE analysis(Figure ). It can be observed that COMPAS2 and FORMED only occupy partial regions of our molecular database, which further indicates that our molecular data is widely distributed across the chemical space of conjugated systems.