An overview of key reaction geometries for a reductive elimination step is displayed in Figure . In this step, reactant 7 is connected to product 8 via transition structure TS4 for the case of the coupling of 5-phenyl-1H-tetrazole and 3-bromo-1,4-methylthiophene. The reaction involves distortion from intermediate 7 with a near T-shaped geometry around the metallic center, with C R 1 and C R 2 separated by ~2.6 Å, to a bimolecular complex between the Pd-monophosphine and the R1R2 product (9P). To conduct a minimum energy pathway search for this reaction, we first manually prepared reactant (7) and product (8) geometries and optimized them using AIMNet2-Pd. The resultant structures were used as fixed end points for performing a climbing image nudged elastic band (CI-NEB ) calculation, a widely used approach for tracing chemical reaction pathways. Additional details of the CI-NEB calculation are provided in the Methods Section. While traditional DFT simulations using the CI-NEB approach for the system studied shown in Figure would require hours to days on a typical CPU cluster, AIMNet2-Pd completed this task in less than a minute. To accomplish this task, we conducted transition structure optimization using the Restricted-Step Partitioned Rational Function Optimization (RS-P-RFO) approach with eigenvalues and vectors from AIMNet-Pd Hessians. Geometry optimizations were performed by calculating the analytical Hessian at every other optimization step. This approach would be prohibitively expensive with traditional electronic structure calculations, but it is made feasible by the efficiency of AIMNet2-Pd (~0.5 s / Hessian). The converged transition state structure was used as the starting point for tracing the reaction coordinate between reactant and product as well as for frequency analysis. The reaction pathway and frequency spectrum are compared to the corresponding DFT reference values in Figure . The IRC profile is shown in Figure , where a formation of the C-C bond is observed from the 3-coordinated Pd complex to a bond length of ~1.4 Å. Postprocessing the AIMNet2-Pd IRC geometries with single point DFT calculations results in a maximum disagreement of 1.4 kcal mol -1 (0.5 kcal mol -1 on average), well within the expected level of accuracy of DFT calculations and supporting the high-quality of the AIMNet2-Pd predictions along the reaction coordinate. We have also included relative energies calculated with BLYP/def2-TZVPP and PBE/def2-TZVPP, which show that the disagreement between AIMNet2-Pd and the reference DFT is less than differences incurred by functional selection. Considering the largest error is observed around the transition state, it could be suggested that further off-equilibrium sampling, such as constrained molecular dynamics, would further improve the robustness of the model.