As shown in Table , MSR1, the simplest of our models, exhibits a performance close to existing GNN approaches, namely GIN and D-MPNN, without any explicit topological information about the molecular graph. Indeed, it performed better than D-MPNN in 5 out of 11 benchmark data sets and better than GIN in 8 out of 11. This may suggest that up to now, too much value has been assigned to representing a molecule as a graph rather than a loose set of atoms.