To introduce a molecule into the ML model, we initially utilized property-based descriptors in their original form as stored in the SOMAS database. These descriptors include various chemical properties: molecular mass, solvation energy, dipole and quadrupole moments, molecular volume, sur-face area, highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy, and the HOMO-LUMO energy gap. The temperature was also recorded. Electronic structures were estimated using DFT calculations, implemented in NWChem software , and incorporated the implicit COSMO solvation model .