Check out this publication by Maddy and the Coley, Reisman and Sigman labs on dataset design in building chemical reactivity models!
The Doyle Lab • Prof. Abigail Doyle
Saul Winstein Chair in Organic Chemistry
Department of Chemistry and Biochemistry, UCLA
3515 Molecular Science Building • Los Angeles, CA 90095
agdoyle@chem.ucla.edu • Phone: (310) 206-1036