multiple molecules cases

[thegodone]

Hi,

I use normally dataloader from PyG to handle my molecules dataset.

Can you provide an example to make a real multistep epoch model please ?

I run your sample code it's working but I need better understand input format as well as output format which for me would be x,y,z ?

thanks

[thegodone]

Any example to provide please ?

[hypnopump]

Posting here as well since it might be helpful for others:

1. i think you might run in trouble with PyG dataloaders: it merges different graphs into one big graph --> you may have problems with se3 since it connects every point to every point by their distance, not as individual edges like PyG
2. if you want the coordinates (that's what i read from the issue, i think you need to state return_type=1, since return_type=0 would be for node embeddings or node features)