To demonstrate the use of AIMNet2-Pd for ligand screening and to investigate the effect of ligands electronic on the different steps of the reaction, we calculated the complete pathways of the Suzuki-Miyaura catalytic cycle for four different ligands (methyl (CH3), phenyl (Ph), tertbutyl (tBu), and trifluoromethyl (CF3) phosphine). Comparison of the geometries of intermediates and transition structures of the formation of biphenyl 9P, catalyzed by PdP(CF3)3, are shown in Figure together with the corresponding root-mean-squared displacement (RMSD) values between the AIMNet2-Pd and DFT optimized geometries. It should be noted that the quality of structural overlay results is similar for all ligands considered below, and the trifluoromethyl complex is used as demonstration for comparing with the ground truth across the entire catalytic cycle.