For the evaluation of the model, we first perform a coarse-level comparison taking into account physicochemical properties and more specifically the molecular weight and the element composition of the molecule. Next, we assess molecular similarity at the substructure level. In particular, we compute the fingerprint similarity as well as the maximum common substructure between the generated structures and the reference structure. The specifications for each metric are given below, while the results are aggregated in Tables and. We evaluate the overall performance in the entire test set as well as the performance of the model when not all four required spectra are available as input. Additionally, we assess the contribution of each of the two strategies for generating the recommended structures.