Fig. 8: Inspection of backward predictions labelled as incorrect.
From: Biocatalysed synthesis planning using data-driven learning
For each reaction, the ground truth is shown in black while the prediction is shown in red. The ground truth enzyme is marked with purple, the predicted enzyme with red. The model predicted (1, 4) different enzyme-catalysed reactions leading to the same product, (2) predicted a substrate with a different isomer, (3) corrected an erroneous data set entry and (5) was not able to predict an enzymatic reaction and fell back on a reaction learned from USPTO data.
