The QM9 dataset is a widely used benchmark for the prediction of physical properties of molecules in equilibrium state. It consists of around 130k small organic molecules with up to nine heavy atoms of C, O, N, or F with the properties computed using DFT calculations. The QM9 contains additional information, from which Algorithm B Require: v 0 , ▷ As previously, assume that v 0 is desired property value. 1: Initialize a set of hidden vectors Z in R n . 2: Set the number of optimization steps n, the number of epochs m and the number of candidates to be selected k (k < size z). 3: for m steps do 4: