[wuschel]

Very interesting, great concept! The paper is on my to-read list!

I am only afraid that the datasets you have used might not be of sufficiently quality for a neural network application. There are old recipes when the state of art in chemistry was at an earlier stage e.g. before the discovery of specific mechanisms, molecule classes, analytics and general concepts. Also, as mentioned in this thread, there are aspects of the synthetic chemists work and experience that might not be taken into consideration in this approach.

[duvenaud]

Yes, the datasets were the real limiting factor for this project, and as you point out, reactions depend on many more things than their reagents. Hopefully this work will inspire someone to build a better dataset of reaction setups and outcomes!