hgraph2graph icon indicating copy to clipboard operation
hgraph2graph copied to clipboard

Published 20 hours ago • verified publisher icon wengong-jin

chemprop_model details

Open gdev7 opened this issue 3 years ago • 2 comments

python finetune_generator.py --train ${ACTIVE_MOLECULES} --vocab data/chembl/vocab.txt --generative_model ckpt/chembl-pretrained/model.ckpt --chemprop_model ${YOUR_PROPERTY_PREDICTOR} --min_similarity 0.1 --max_similarity 0.5 --nsample 10000 --epoch 10 --threshold 0.5 --save_dir ckpt/finetune

The details about "chemprop_model" is not given properly. Is it related to chemprop python package? chemprop python package can train a model for property prediction. However I could not find a way to save the model which I could use in here.

Thanks Prosun

gdev7 avatar Jun 11 '21 04:06 gdev7

Found this issue while responding to a similar question on the chemprop repo. Hopefully that helps if you were still wondering this.

kevingreenman avatar Jun 20 '22 20:06 kevingreenman

Hi, I have a question on ${ACTIVE_MOLECULES}. is it smile.txt file or what should the list look like?

orubaba avatar Jun 28 '23 05:06 orubaba