A computer implemented method for classifying molecular structures is provided. The method includes representing the elements and atoms in a molecular structure as nodes and the bonds as relations as a first graphical representation. The method also includes mapping said first graphical representation into a second graphical representation wherein the mapping comprises using an attention mechanism, said attention mechanism establishes the importance of specific feature vectors dependent on their neighbourhood and the relations between the feature vectors, said mapping transforming the feature vectors of the first graphical representation to transformed feature vectors in the second graphical representation. The method also includes combining the transformed feature vectors to obtain a third combined representation. The method also includes mapping said third combined representation to a feature vector indicating properties of the molecular structure.