Fig. 4

In-between sample cosine distance of different training settings. Cosine distances of different attributions given to different SMILES representations per molecule of different XAI methods of different training settings. Training settings include baseline ME2C of the encoder-decoder pre-training architecture, untrained, frozen encoder (native), completely random model (untrained), distances of the training data (train) of baseline, distances of the test set on a random split model (random), enumerated training (enumerated) and the statistics of the CNN model (CNN). All variations had the ME2C encoder-decoder model as the initial encoder with the exception of native and untrained