Following the pipeline showcased in Figure , the first step is to construct homogeneous molecular graphs from the input structure. Molecular graphs G M = (V, E) consist of a set of nodes V representing atoms, and edges E, representing covalent bonds. The community has widely explored this representation, achieving excellent results in property prediction tasks when combined with GNNs. In this work, the molecular graph G M is comprised by a set of atoms u ∈ V, encoded by the respective feature vector x u (i.e., the element), along with bonds (u, v) ∈ E encoded by a feature vector x u,v (i.e., the bond order and distance).