This repository hosts code for the paper Combining Transfer Learning And Transformer Attention Mechanism to Increase Aqueous Solubility Prediction Performance.

*Python 3.7

git clone https://github.com/magdalenawi/TunedM2M
cd TunedM2M
pip install -r requirements.txt
conda install rdkit -c rdkit
conda install pytorch=0.4.1 torchvision -c pytorch
pip install torchtext==0.3.1
pip install dgl

Available here.

For the experiments one can use the datasets found in the link above. In the simplest scenario, you only need to run the predict_demo.py script or a Jupyter notebook called run_demo.

• project files and demo 🎉
• add more demo files (with graphics)
• add docs
• ...