Now that molecular representations can be used to interpret chemical structures, the training process can begin with the model learning from the input data provided. The model itself can vary significantly, in terms of the architecture and the statistical approach behind the strategy. As such, a brief introduction to the key architectures for TS generation will be presented below, along with references to literature that can provide further information. the relationship between the input structures and the target data. For more information on NNs and GNNs, please refer to sources such as Ref. and Ref. , respectively.