unconditonal generation with pretrained weights yields molecules with poor validity about biochemical-lms-for-drug-design

[gokceuludogan]

Hi,

Thanks a lot for your interest in our work. I suppose that this is due to max_length parameter being unspecified. I updated its default value to 128, which is the value we used in the study in our codebase. You can run the same command again by pulling the new version or the following one where max_length is specified:

python src/molecular_generation.py --model models/ChemBERTaLM --num_return_sequences 30000 --do_sample --max_length 128

I am sorry for the inconvenience. Please let me know if you still have an issue or further questions.

Best.

[e-yi]

It works perfectly now, thanks!