We first used USPTO 50k reaction dataset, 36 encompassing 50,000 synthetic reactions derived from published US patents to compile a comprehensive dataset focusing on amide coupling reactions. To achieve this, as shown in Figure , we first composed a reaction template in SMiles ARbitrary Target Specification (SMARTS) syntax following the general equation of the amide coupling reaction. We used RDKit 38 to filter amide coupling reactions from the USPTO dataset, identifying 11,663 entries of amide coupling reactions.