This is the implementation of our Modof model https://arxiv.org/pdf/2012.04231.pdf
-
python==3.x
-
scikit-learn==0.22.1
-
networkx==2.4
-
pytorch==1.5.1
-
rdkit==2020.03.5
-
scipy==1.4.1
Train Modof model with command below:
python ./model/train.py --depthT 3 --depthG 5 --hidden_size 64 --latent_size 8 --add_ds --beta 0.1 --step_beta 0.05 --max_beta 0.5 --warmup 2000 --beta_anneal_iter 500
The model will be saved at result/model.iter-*.pt