GEMS: GNN Framework For Efficient Protein-Ligand Binding Affinity Prediction Through Robust Data Filtering and Language Model Integration

For fast reproduction of our results, we provide PyTorch datasets of precomputed interaction graphs for the entire PDBbind database on Zenodo. To enable quick establishment of leakage-free evaluation setups with PDBbind, we also provide pairwise similarity matrices for the entire PDBbind dataset on Zenodo.