Limitations The described approach highly depends on the training data. In particular, elements are one-hot encoded, so to add another element, one needs to collect an extended dataset of NBO analysis data, including the new element. This could be circumvented by using the physical properties of elements as features, but this requires further research. Also, the scope of this work was limited to predicting features of sand porbitals, therefore not being able to model dand f -orbitals accurately.