[jnwei]

This is Jennifer, another of the authors. You're absolutely right about the graphical abstract figure. For this first paper, we used very simple rules to generate our data set of reaction, so you end up with reactions that don't fully capture a human chemist's intuition.

We hope in the future to have access to real experimental data sets for real chemistry, complete with accurate temperatures, pressures, solvents, and reaction yields. Then our algorithm would be able to use all the information and predict reactions accurately. Right now, there just aren't many well-curated data sets with this kind of detail that would work for this kind of training. Happy to receive feedback from any experimental chemists out there with data from their research that they'd like to train on.