[subnaught]

I am interested as to why you chose to focus on reaction prediction. As you acknowledge in the introduction, the acquistion of this skill is a routine part of graduate education in synthetic chemistry.

On the other hand, the key difficulty in synthetic chemistry, and the one that occupies the majority of a chemist's time is the identification of the correct reagent(s), the correct solvent, and the correct time, temperature, and concentration such that the desired reaction proceeds in a convenient amount of time and with the correct chemo- and regio-selectivity, that the reaction conditions are tolerated by the rest of the molecule, and that the product can be easily isolated from the reaction byproducts.

In my opinion, as long as these problems remain, then being able to turn retrosynthetic analysis over to a machine appears to me to provide little benefit.

[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.