For a first proof-of-concept, a dataset with only a limited number of heavy atoms was created. All molecules lighter than 200 Da were downloaded from the ZINC20 database , and subsequently all molecules with more than ten heavy atoms were excluded from the selection, resulting in a dataset of 112 583 molecules. The molecules were transformed into graphs, with the bonds being transformed into edges and the heavy atoms into nodes. The dataset, as well as the code to generate it are available in our GitHub repository. Each node was characterized by a feature vector with the atom information of atomic number, degree, formal charge, hybridization and aromaticity. SmallZinc clogP: The graphs were labeled with clogP using RDKit 2023.03.2 and randomly split 80:10:10 into training, validation and test set. SmallZinc MW: The graphs were labeled with their molecular weight using RDKit 2023.03.2 and split 80:10:10 into training, validation and test set.