├── DrugDrugInteraction ├── README.md ├── argument.py ├── data.py ├── embedder.py ├── layers │ ├── GIN.py │ ├── __init__.py │ └── __pycache__ │ │ ├── Classifier.cpython-37.pyc │ │ ├── Classifier.cpython-38.pyc │ │ ├── GCN.cpython-37.pyc │ │ ├── GCN.cpython-38.pyc │ │ ├── GIN.cpython-37.pyc │ │ ├── MPNN.cpython-37.pyc │ │ ├── MPNN.cpython-38.pyc │ │ ├── SSIDDI.cpython-37.pyc │ │ ├── __init__.cpython-37.pyc │ │ └── __init__.cpython-38.pyc ├── main.py ├── models │ ├── CGIB.py │ ├── CGIB_cont.py │ ├── __init__.py │ └── __pycache__ │ │ ├── BRICS.cpython-37.pyc │ │ ├── BRICS_only.cpython-37.pyc │ │ ├── Baseline.cpython-37.pyc │ │ ├── Baseline.cpython-38.pyc │ │ ├── Baseline_GAT.cpython-37.pyc │ │ ├── Baseline_GAT.cpython-38.pyc │ │ ├── Baseline_GCN.cpython-37.pyc │ │ ├── Baseline_GCN.cpython-38.pyc │ │ ├── Baseline_GIN.cpython-37.pyc │ │ ├── Baseline_norm.cpython-37.pyc │ │ ├── Baseline_norm.cpython-38.pyc │ │ ├── CGIB.cpython-37.pyc │ │ ├── CGIB_cont.cpython-37.pyc │ │ ├── CIGIN.cpython-37.pyc │ │ ├── CIGIN.cpython-38.pyc │ │ ├── CIGIN_BRICS.cpython-37.pyc │ │ ├── CIGIN_attn.cpython-37.pyc │ │ ├── CIGIN_aug.cpython-37.pyc │ │ ├── CIGIN_cont.cpython-37.pyc │ │ ├── CIGIN_detector.cpython-37.pyc │ │ ├── CIGIN_detector2.cpython-37.pyc │ │ ├── CIGIN_detector3.cpython-37.pyc │ │ ├── CIGIN_detector_fg.cpython-37.pyc │ │ ├── CIGIN_detector_fg2.cpython-37.pyc │ │ ├── CIGIN_detector_fg3.cpython-37.pyc │ │ ├── CIGIN_detector_fg3_kl.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt2.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt2_concat.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt3.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt3_concat.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt3_concat_shared.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt3_kl.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt4.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt4_cont.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt5.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt5_cont.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt5_gumbel.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt6.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt_concat.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt_kl.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_norm.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_norm2.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_norm3.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto2.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto3.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto4.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto5.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk2.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk3.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk4.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk5.cpython-37.pyc │ │ ├── CIGIN_detector_fg_proto_topk_concat.cpython-37.pyc │ │ ├── CIGIN_detector_fg_proto_topk_concat2.cpython-37.pyc │ │ ├── CIGIN_detector_kl.cpython-37.pyc │ │ ├── CIGIN_fg_cont.cpython-37.pyc │ │ ├── CIGIN_fg_cont2.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel2.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel3.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel4.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel_unet.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_gumbel.cpython-37.pyc │ │ ├── CIGIN_fg_cont3.cpython-37.pyc │ │ ├── CIGIN_fg_cont4.cpython-37.pyc │ │ ├── CIGIN_grad.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt2.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt2_detector.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt3.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt4.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt_shared.cpython-37.pyc │ │ ├── CIGIN_jt_cont2.cpython-37.pyc │ │ ├── CIGIN_jt_cont3.cpython-37.pyc │ │ ├── CIGIN_jt_interaction_gumbel.cpython-37.pyc │ │ ├── CIGIN_norm.cpython-37.pyc │ │ ├── CIGIN_norm.cpython-38.pyc │ │ ├── CIGIN_norm2.cpython-37.pyc │ │ ├── CIGIN_norm3.cpython-37.pyc │ │ ├── CIGIN_norm_GIN.cpython-37.pyc │ │ ├── CIGIN_norm_aug.cpython-37.pyc │ │ ├── CIGIN_norm_aug2.cpython-37.pyc │ │ ├── CIGIN_norm_aug3.cpython-37.pyc │ │ ├── CIGIN_norm_aug4.cpython-37.pyc │ │ ├── CIGIN_norm_aug_hierarchy_gumbel.cpython-37.pyc │ │ ├── CIGIN_norm_aug_noise.cpython-37.pyc │ │ ├── CIGIN_norm_aug_pretrain.cpython-37.pyc │ │ ├── CIGIN_norm_aug_recon.cpython-37.pyc │ │ ├── CIGIN_norm_aug_recon_hierarchy.cpython-37.pyc │ │ ├── CIGIN_norm_aug_recon_hierarchy2.cpython-37.pyc │ │ ├── CIGIN_norm_cont.cpython-37.pyc │ │ ├── CIGIN_norm_cont2.cpython-37.pyc │ │ ├── CIGIN_norm_cont3.cpython-37.pyc │ │ ├── CIGIN_norm_cont4.cpython-37.pyc │ │ ├── CIGIN_norm_cont4_aug.cpython-37.pyc │ │ ├── CIGIN_norm_cont5.cpython-37.pyc │ │ ├── CIGIN_norm_cont6.cpython-37.pyc │ │ ├── CIGIN_norm_cont_ablation.cpython-37.pyc │ │ ├── CIGIN_norm_gumbel.cpython-37.pyc │ │ ├── CIGIN_norm_gumbel2.cpython-37.pyc │ │ ├── CIGIN_norm_gumbel3.cpython-37.pyc │ │ ├── CIGIN_norm_gumbel4.cpython-37.pyc │ │ ├── CIGIN_norm_inter.cpython-37.pyc │ │ ├── CIGIN_norm_metric.cpython-37.pyc │ │ ├── CIGIN_norm_relational.cpython-37.pyc │ │ ├── CIGIN_probaug.cpython-37.pyc │ │ ├── GraphCL.cpython-37.pyc │ │ ├── PGIB.cpython-37.pyc │ │ ├── PGIB.cpython-38.pyc │ │ ├── PGIB2.cpython-37.pyc │ │ ├── PGIB2.cpython-38.pyc │ │ ├── PGIB_cont.cpython-37.pyc │ │ ├── PGIB_cont.cpython-38.pyc │ │ ├── PGIB_cont2.cpython-37.pyc │ │ ├── PGIB_cont2.cpython-38.pyc │ │ ├── SSI_DDI.cpython-37.pyc │ │ ├── __init__.cpython-37.pyc │ │ ├── __init__.cpython-38.pyc │ │ └── pretrain.cpython-37.pyc └── utils.py ├── MolecularInteraction ├── README.md ├── argument.py ├── data.py ├── embedder.py ├── layers │ ├── MPNN.py │ ├── __init__.py │ └── __pycache__ │ │ ├── Classifier.cpython-37.pyc │ │ ├── GCN.cpython-37.pyc │ │ ├── GIN.cpython-37.pyc │ │ ├── MPNN.cpython-37.pyc │ │ ├── SSIDDI.cpython-37.pyc │ │ └── __init__.cpython-37.pyc ├── main.py ├── models │ ├── CGIB.py │ ├── CGIB_cont.py │ ├── __init__.py │ └── __pycache__ │ │ ├── BRICS.cpython-37.pyc │ │ ├── BRICS_only.cpython-37.pyc │ │ ├── Baseline.cpython-37.pyc │ │ ├── Baseline2.cpython-37.pyc │ │ ├── Baseline3.cpython-37.pyc │ │ ├── Baseline_GAT.cpython-37.pyc │ │ ├── Baseline_GCN.cpython-37.pyc │ │ ├── Baseline_GIN.cpython-37.pyc │ │ ├── Baseline_norm.cpython-37.pyc │ │ ├── CGIB.cpython-37.pyc │ │ ├── CGIB_cont.cpython-37.pyc │ │ ├── CIGIN.cpython-37.pyc │ │ ├── CIGIN.cpython-38.pyc │ │ ├── CIGIN_BRICS.cpython-37.pyc │ │ ├── CIGIN_attn.cpython-37.pyc │ │ ├── CIGIN_aug.cpython-37.pyc │ │ ├── CIGIN_cont.cpython-37.pyc │ │ ├── CIGIN_detector.cpython-37.pyc │ │ ├── CIGIN_detector2.cpython-37.pyc │ │ ├── CIGIN_detector3.cpython-37.pyc │ │ ├── CIGIN_detector_fg.cpython-37.pyc │ │ ├── CIGIN_detector_fg2.cpython-37.pyc │ │ ├── CIGIN_detector_fg3.cpython-37.pyc │ │ ├── CIGIN_detector_fg3_kl.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt2.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt2_concat.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt3.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt3_concat.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt3_concat_shared.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt3_kl.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt4.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt4_cont.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt5.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt5_cont.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt5_gumbel.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt6.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt_concat.cpython-37.pyc │ │ ├── CIGIN_detector_fg_hierarchy_jt_kl.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_norm.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_norm2.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_norm3.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto2.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto3.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto4.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto5.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk2.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk3.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk4.cpython-37.pyc │ │ ├── CIGIN_detector_fg_kl_proto_topk5.cpython-37.pyc │ │ ├── CIGIN_detector_fg_proto_topk_concat.cpython-37.pyc │ │ ├── CIGIN_detector_fg_proto_topk_concat2.cpython-37.pyc │ │ ├── CIGIN_detector_kl.cpython-37.pyc │ │ ├── CIGIN_fg_cont.cpython-37.pyc │ │ ├── CIGIN_fg_cont2.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel2.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel3.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel4.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_adv_gumbel_unet.cpython-37.pyc │ │ ├── CIGIN_fg_cont2_gumbel.cpython-37.pyc │ │ ├── CIGIN_fg_cont3.cpython-37.pyc │ │ ├── CIGIN_fg_cont4.cpython-37.pyc │ │ ├── CIGIN_grad.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt2.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt2_detector.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt3.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt4.cpython-37.pyc │ │ ├── CIGIN_hierarchy_jt_shared.cpython-37.pyc │ │ ├── CIGIN_jt_cont2.cpython-37.pyc │ │ ├── CIGIN_jt_cont3.cpython-37.pyc │ │ ├── CIGIN_jt_interaction_gumbel.cpython-37.pyc │ │ ├── CIGIN_norm.cpython-37.pyc │ │ ├── CIGIN_norm2.cpython-37.pyc │ │ ├── CIGIN_norm3.cpython-37.pyc │ │ ├── CIGIN_norm_GIN.cpython-37.pyc │ │ ├── CIGIN_norm_aug.cpython-37.pyc │ │ ├── CIGIN_norm_aug2.cpython-37.pyc │ │ ├── CIGIN_norm_aug3.cpython-37.pyc │ │ ├── CIGIN_norm_aug4.cpython-37.pyc │ │ ├── CIGIN_norm_aug_hierarchy_gumbel.cpython-37.pyc │ │ ├── CIGIN_norm_aug_noise.cpython-37.pyc │ │ ├── CIGIN_norm_aug_pretrain.cpython-37.pyc │ │ ├── CIGIN_norm_aug_recon.cpython-37.pyc │ │ ├── CIGIN_norm_aug_recon_hierarchy.cpython-37.pyc │ │ ├── CIGIN_norm_aug_recon_hierarchy2.cpython-37.pyc │ │ ├── CIGIN_norm_cont.cpython-37.pyc │ │ ├── CIGIN_norm_cont2.cpython-37.pyc │ │ ├── CIGIN_norm_cont3.cpython-37.pyc │ │ ├── CIGIN_norm_cont4.cpython-37.pyc │ │ ├── CIGIN_norm_cont4_aug.cpython-37.pyc │ │ ├── CIGIN_norm_cont5.cpython-37.pyc │ │ ├── CIGIN_norm_cont6.cpython-37.pyc │ │ ├── CIGIN_norm_cont_ablation.cpython-37.pyc │ │ ├── CIGIN_norm_gumbel.cpython-37.pyc │ │ ├── CIGIN_norm_gumbel2.cpython-37.pyc │ │ ├── CIGIN_norm_gumbel3.cpython-37.pyc │ │ ├── CIGIN_norm_gumbel4.cpython-37.pyc │ │ ├── CIGIN_norm_inter.cpython-37.pyc │ │ ├── CIGIN_norm_metric.cpython-37.pyc │ │ ├── CIGIN_norm_relational.cpython-37.pyc │ │ ├── CIGIN_probaug.cpython-37.pyc │ │ ├── GraphCL.cpython-37.pyc │ │ ├── PGIB.cpython-37.pyc │ │ ├── PGIB2.cpython-37.pyc │ │ ├── PGIB3.cpython-37.pyc │ │ ├── PGIB_ablation.cpython-37.pyc │ │ ├── PGIB_cont.cpython-37.pyc │ │ ├── PGIB_cont2.cpython-37.pyc │ │ ├── PGIB_cont_ablation.cpython-37.pyc │ │ ├── SSI_DDI.cpython-37.pyc │ │ ├── __init__.cpython-37.pyc │ │ ├── __init__.cpython-38.pyc │ │ └── pretrain.cpython-37.pyc └── utils.py ├── README.md ├── SimilarityLearning ├── README.md ├── layers.py ├── main_classification.py ├── main_regression.py ├── models.py ├── parser.py └── utils.py ├── imgs └── Figure1.png └── license /DrugDrugInteraction/README.md: 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