The entire dataset, ~925k samples, was subjected to density functional theory calculations. We performed B97-3c/CPCM(THF) single point energy calculations using the ORCA (version 5) software package. This level of electronic structure theory was selected as a balance between computational efficiency and reasonable accuracy for modeling of Pd-catalyzed reactions. It is possible to extend the AIMNet2-Pd model in the future, for example, via transfer learning, if a higher level of electronic structure calculation is found to be necessary. The choice to include the effects of a tetrahydrofuran environment was based on its presence as one of the common moderately polar solvents used in Suzuki reactions.