Here, y k = K i j and ŷk = Ki j represent the reference QCT and predicted values, respectively, with i being the internal energy state of the reactant molecule and j being the internal energy state of the product molecule. Additionally, the loss function is weighted using a stratified weighting scheme for rates of different orders of magnitudes, with the highest weighting for the highest rates. The weighting scheme is reported in the Supplementary Material in Table . The initialization of the NN parameters is done using the Glorot initialization scheme , and the optimization is carried out using the Adam optimizer with an exponentially decaying learning rate.