were MCIS, while configuration 5 was MCES. Notably, the MCES approach demonstrated a capability to expedite the resolution of the NP-hard subgraph isomorphism problem more efficiently than its MCIS counterpart. However, its performance efficacy was suboptimal, a trend observable in Fig. . This discrepancy is likely due to the significant role of bond modifications in chemical reactions, highlighting the dependence of the MCES search on bond-defined substructures. Remarkably, Configuration 3 achieved superior performance, disregarding bond order and complete rings, excluding comparisons with ensemble methods.