There is no need to use padding for cell membership in the loader representations. Cell membership padding is not used for spatial tasks, which also have huge differences in cell sizes. The data collider supports lists of integers. Padding can be created efficiently on the fly with torch functions for qm9.
This issue should:
Represent internally as a list of integers in the collate fn
For qm9, restore the original padded format for backward compatibility
After this issue is solved, other issues/PRs will integrate the spatial benchmarks.
There is no need to use padding for cell membership in the loader representations. Cell membership padding is not used for spatial tasks, which also have huge differences in cell sizes. The data collider supports lists of integers. Padding can be created efficiently on the fly with torch functions for qm9.
This issue should:
After this issue is solved, other issues/PRs will integrate the spatial benchmarks.