porting to torch_geometric

[linminhtoo]

Dear authors,

Very nice work, came to know of this through Dominique's excellent talk recently at Valence Discovery's M2D2 series.

Since DGN exhibits SOTA performance over many common GNNs, I am excited to try it out on some biological tasks. However, I am already using another open-source model that relies on torch_geometric's Data interface (to batch graphs and so on), so I believe I also need to port this to torch_geometric to make it compatible as the task I'm working on requires me to sample data points simultaneously in each iteration.

Admittedly, I am really not familiar with torch_geometric, so I was wondering if you happened to have a torch_geometric version, or if you have some pointers on the easiest way to port this model to torch_geometric.

To clarify, the input will be the molecular identity (such as a SMILES string), which need to be pre-processed to the input features needed by DGN, such as the eigenvectors, the adjacency matrices and so on.

Thank you very much!