In the result, 5 new latent vectors were selected as potentially highly active (predicted ki < 10 nM), of which 4 were successfully converted into molecular structures via combination of ordering network and decoder of VQGAE. The 4 generated molecules are shown in Figure . Among them, 1-3 share the same Bemis-Murcko framework and highly similar to each other. During analysis of these structures, it was discovered that the structure 1 is present in the SureChEMBL patent database, but not in the ChEMBL. This compound was registered as A2A antagonist with measured ki = 43nM. Therefore, this result confirms that our approach was able to identify molecules with desired properties.