Models and Data for prediction of ΔΔG

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

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.