The challenges we faced with
Sometimes there is a very short edge between the atoms, so two neighboring atoms can merge into one on the segmentation mask.
The benzene rings contain alternating single and double links. If our model incorrectly determined at least one type of connection, we had to add additional post-processing, in order to restore the benzene ring.
Different markers – different sets of classes.
If the atoms or links are recognised incorrectly, the molecule isn’t built.
Some elements were too rare in the training sample, so they were poorly detected by tests.