We measured bond formation energies for graphanol using the DP. The proton formation (C-H bond) energy estimated by our DP was 5.7 eV, which is close to the value computed from DFT of 5.9 eV, as shown in Figure . We did not explicitly sample C-H bond breaking events as part of the initial training data to achieve this accuracy. Details regarding generation of training data is provided in the Methodology section and the Supporting Information. The H 2 O formation energy (C-O bond energy) for charged graphanol is more crucial for the DP to capture. The DFT bond dissociation energy is 1.7 eV. We explicitly sampled C-O dissociation events in the training dataset. The predicted bond energy from DP is 1.4 eV, which is close to that of DFT, as shown in Figure . The initial and final configurations used in computing both formation energies are shown in Figure .