From the SQM optimised reactants, distorted reactants, and TSs, atomic and physical organic chemical features were extracted using Morfeus 57 and cclib python packages. The features extracted and the entire procedure are outlined in the ESI, section 4.1. Features were standardised before three scikitlearn regression algorithms and two TensorFlow 60 neural networks (NNs) were trained. The targets were also standardised for the NNs. Table -Best model performance for predicting distortion and interaction energies for each dataset including test MAE as a percentage of the test set range to aid cross-dataset comparisons. These metrics are for all SVR models.