jnwei

3 ms·

1. 1.▲
   by jnwei 10y ago

   Orbital energies, or other solutions from the Schrodinger equation, would probably help the prediction if they were included as inputs. If you were to do this, you'd have to be a little careful about the cost of doing the quantum mecha
2. 2.▲
   by jnwei 10y ago

   For predicting of reactions using computers, there are several methods out there, some of which use physical (quantum mechanics) calculations. Each reaction can take a long time to run, which is why we've turned to machine learning. We
3. 3.▲
   by jnwei 10y ago

   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.
4. 4.▲
   by jnwei 10y ago

   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 f