[duvenaud]

Good points. However, even if chemists already know how to predict reactions, giving this knowledge to a machine will allow a much faster search over possible synthetic routes.

I agree that reaction outcomes depend on many other factors besides the reagents. In the future, I'm sure we'll create reaction prediction frameworks that also take these other factors as inputs. The problem right now is that there aren't many datasets that include these extra factors.

We're not advocating turning retrosynthetic analysis over to machines yet. These are just baby steps.

[pama]

Did you consider working with a chemistry CRO (say WuXi) to train models using their proprietary datasets? Is there some solution that's a win-win for everyone?

[jnwei]

We are definitely considering it. In fact the next iteration of this project will be in collaboration with Wiley ChemPlanner and their database of reactions.