Detailed information regarding the conversion and curation procedure can be found in Note S4 and Figure . To train the GNN, the generated graphs need to be paired with their DFT energy, E DFT . In this way the energy of the total system E A/M (adsorbate on metal) is targeted, but this would imply accounting for the full metal graph that is computationally heavy and complex to handle. Thus, we followed a ∆-ML approach; our final target will be the adsorption energy of the organic fragment obtained as follows: