soulios

icon company Helmholtz Center for Environmental Research icon location Berlin, Germany icon location Debugging molecules, one atom at a time.

Results 3 comments of soulios

[FEATURE]: v2 uncertainty modules

@kevingreenman may I ask the reason why conformal is not gonna be part of v2? Also is there any general suggestion for binary classification tasks? The possibilities are: 1. Ensemble...

Parallelize training in multiple GPUs.

I compared it with chemprop which only has DMPNN, so I cannot tell for the other models. And I use DMPNN because it is more or less the SOTA on...

Parallelize training in multiple GPUs.

Also a bit relevant to the speed, I tried saving and loading using tf_records and and when loading my gpu memory maxes out. Have you encountered such an issue? Several...