Fig. 3: Model architecture encodes chemical intuition.

A When interacting with a resolving agent, a racemic mixture forms two diastereomeric acid-base pairs. We create representations for both pairs and input their mean and difference into the model. The atom-density for the highlighted nitrogen shows that the mean of the representations focuses on the local environment around each atom, while the difference component emphasises the long-range intermolecular interactions. B The model uses transformer blocks to create an informative internal representation from the structures of the diastereomeric salts and the differences between them.