/Modof

Molecule Optimization via Fragment-based Generative Models

Primary LanguagePython

Molecule Optimization via Fragment-based Generative Models

This is the implementation of our Modof model https://arxiv.org/pdf/2012.04231.pdf

Requirements

  • python==3.x

  • scikit-learn==0.22.1

  • networkx==2.4

  • pytorch==1.5.1

  • rdkit==2020.03.5

  • scipy==1.4.1

Training

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