QM9 dataset- different versions?

[arunraja-hub]

Hi @rusty1s , I am using the QM9 dataset on PyG. The labels available in the PyG dataset are as follows: 'mol_id,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom'

However, according to the QM9 paper, the labels are as follows:

I am looking for Mulliken partial charges in particular which cannot be found in the PyG version. Are there different versions or sources of the QM9 dataset files and is PyG using a particular one?

Thanks!

[rusty1s]

I created the dataset with the 13 targets from the Gilmer paper in mind. I haven't checked if Mulliken partial charges are also available as targets. If they are, there shouldn't be a problem to expose them as well.