SynTemp operates through four main stages, as outlined in Figure . The process initiates with a chemical reaction input in SMILES format, from which an AAM is inferred. As discussed in the introduction, no perfect solution exists for this task. We, therefore, leverage the agreement of multiple state-of-the-art AAM tools (RXNMapper, GraphormerMapper, LocalMapper, RDT) as the theoretical framework is developed in Sect. 2.4 and experimental procedures are described in more detail in Appendix. A.1. Once the AAM is defined, it dictates the construction of the ITS graph, where edge labels distinguish between bonds that are modified or deleted from reactants, introduced in products, or altered in bond type and those that remain unchanged. An important practical complication is introduced by the fact that AAM tools typically do not map hydrogen atoms.