In this approach, ⟨alkane oxidation⟩ can be used to estimate any x C alkene i from its x C alkane i , Starting with the QM9 dataset, we label all the atoms in the QM9 database according to the molecular environment surrounding them. Second, we isolate reactants of a reaction using the labelling system, in the illustration shown this is done for alcohol reactants. Third, the reactants are transformed to their product form, for instance, oxidation of alcohols, resulting in product carbonyls. Then lastly, we test the reactants and product through SchNet model to extract and calculate the embedding difference between reactant and product at the reaction site.