Nature

Mapping the space of chemical reactions using attention-based neural networks

Organic reactions are usually assigned to classes containing reactions with similar reagents and mechanisms. Reaction classes facilitate the communication of complex concepts and efficient navigation ...
Nature

Reusability report: Learning the language of synthetic methods used in medicinal chemistry

Here, we present our findings upon applying these models and methods to a subset of reactions from the AstraZeneca Electronic Laboratory Notebook (AZ-ELN). A heterogeneous distribution of class labels ...