Firstly, the molecular graph G M is constructed from the three-dimensional input structure. After that, the graph is used as an input for the first model, which is responsible for predicting the number of lone pairs and their types. Once the model has successfully predicted lone pair information, we store it in the extended molecular graph G ext . Also, we propose the addition of nodes that trivially represent σand π-bonds between two atoms. We argue that this is a natural way to describe connections in molecular settings instead of simply representing bonds as edges.