This section presents the benchmark results of our proposed algorithm. To evaluate the per-formance of our proposed method, we used a benchmark dataset of 241 reaction SMILES in a published paper after some corrections. See Supporting Information for the details of the benchmark setting. First we will explore the computational advantages of the SA-based enumeration algorithm for solving maximum clique enumeration problem, which is an NPhard combinatorial optimization problem, in comparison to an existing maximum clique enumeration algorithm in Section 3.1. Secondly we will examine the chemical benefit of our AAM algorithm, in comparison to existing AAM algorithms based on chemical heuristics in Section 3.2.