Does REIVNENT4 support shuffling in TL?

[aalexpersson]

Hi,

I am wondering if reinvent supports shuffling in transfer learning such that in each epoch it randomizes the order in which the SMILES are presented to the model (not the order of atoms as in randomize_smiles)? So that the model doesn't remember the order of the SMILES in the dataset, and generalizes further. If so, is it enabled by default or how do I enable it?

Thanks in advance!

[halx]

Hi,

this is controlled by shuffle_each_epoch in the [parameters] section. The default is True i.e. random shuffling of SMILES strings is enabled.

Cheers,
Hannes.

[aalexpersson]

Thank you for a quick response!