OOD-DTI

This repository is the source code of my undergraduate thesis:

Causal Substructure Learning for Generalizable Drug-Target Interaction Prediction

Environment

To run the code successfully, the following dependencies need to be installed:

Python                     3.8  
numpy                      1.23.1
pandas                     2.0.3
torch                      1.13.0
torch_geometric            2.5.0
torch_scatter              2.1.1
torch_sparse               0.6.17
torch_spline_conv          1.2.2
rdkit                      2022.03.4

Datasets

DrugOOD: download link https://drive.google.com/drive/folders/19EAVkhJg0AgMx7X-bXGOhD4ENLfxJMWC

Training & Evaluation

python main.py --dataset sbap_core_potency_assay --lam0 1 --lam1 0.001 --lam2 0.01 --lam3 0.01 --gamma1 0.9 --gamma2 0.8