Here, the EGAT architecture is adapted for E a prediction by featurizing each atom as a node and each bond as an edge. The reactant and product are separately passed to the model, converted to individual fingerprints, and then the fingerprint difference is used to predict E a subject to several small architectural variations (See Section 2.4). The relative atom-mapping between reactants and products affects the prediction of the model, but the architecture includes an intermediate pooling operation to ensure the prediction is invariant to the absolute numbering of the atom sequence.