All of the models and data utilized for the experiments carried out in Improving ΔΔG predictions with a multi-task convolutional Siamese Network.
Data can be found in BindingDB_data
All models and scripts to train and evaluate models can be found in python_files
See python_files/README.md for more details on how to use the code.
Use the requirements.txt file to set up a python environment with the necessary dependencies.
Fully trained models can be found in trained_models/
Figures used in the paper are in figs/, these were generated using the PaperFigures.ipynb notebook.
external_test/ contains all of the external datasets that were used to evaluate generalizability of the model and compare to Jimenez et al.