The computational approach began with randomly selected tertiary amines, optimizing their structures for catalytic efficiency by iteratively evolving candidate molecules based on their predicted activation barriers. These barriers were estimated using the semiempirical GFN2-xTB method, allowing for rapid screening of many candidates. The GA identified 435 potential catalysts, with an overwhelming majority containing azetidine nitrogen as the active site. Notably, azetidines had not been previously reported as catalysts for the MBH reaction.