kiibo382 / AD-MDMGCL

ADversarial Multi-Dimentional Molecular Graph Contrastive Learning (AD-MDMGCL)

Prerequisites

• Anaconda

Setup

git clone https://github.com/kiibo382/AD-MDMGCL
conda install -c conda-forge mamba
!mamba env create -f environment.yml > /dev/null 2>&1
conda activate AD-MDMGCL

Pre-train a model

python train.py --config=configs/pre-train_QM9.yml

You can monitor the pre-training process on tensorboard.

tensorboard --logdir=runs --port=6006

Fine-tune a model

python train.py --config=configs/tune_QM9_homo.yml

Acknowledgements

• 3DInfomax
• AD-GCL