Path	Lines of Code
CODE_OF_CONDUCT.md	4
CONTRIBUTING.md	38
CONTRIBUTORS.md	20
README.md	58
conda/dgllife/README.md	2
docker/README.md	16
examples/README.md	62
examples/binding_affinity_prediction/README.md	102
examples/binding_affinity_prediction/configure.py	417
examples/binding_affinity_prediction/main.py	167
examples/binding_affinity_prediction/utils.py	126
examples/generative_models/dgmg/README.md	103
examples/generative_models/dgmg/eval.py	132
examples/generative_models/dgmg/sascorer.py	87
examples/generative_models/dgmg/train.py	134
examples/generative_models/dgmg/utils.py	451
examples/generative_models/jtvae/README.md	18
examples/generative_models/jtvae/pretrain.py	104
examples/generative_models/jtvae/reconstruct.py	62
examples/generative_models/jtvae/utils.py	11
examples/generative_models/jtvae/vaetrain.py	115
examples/link_prediction/README.md	16
examples/link_prediction/ogbl-ppa/README.md	42
examples/link_prediction/ogbl-ppa/full_graph_link_predictor.py	179
examples/link_prediction/ogbl-ppa/logger.py	37
examples/molecule_embeddings/README.md	42
examples/molecule_embeddings/main.py	93
examples/property_prediction/MTL/README.md	63
examples/property_prediction/MTL/configure.py	280
examples/property_prediction/MTL/main.py	77
examples/property_prediction/MTL/model/__init__.py	4
examples/property_prediction/MTL/model/attentivefp.py	26
examples/property_prediction/MTL/model/blocks.py	38
examples/property_prediction/MTL/model/gat.py	40
examples/property_prediction/MTL/model/gcn.py	35
examples/property_prediction/MTL/model/mpnn.py	29
examples/property_prediction/MTL/model/regressor.py	41
examples/property_prediction/MTL/run.py	100
examples/property_prediction/MTL/utils.py	110
examples/property_prediction/README.md	13
examples/property_prediction/alchemy/README.md	24
examples/property_prediction/alchemy/configure.py	47
examples/property_prediction/alchemy/main.py	87
examples/property_prediction/alchemy/utils.py	38
examples/property_prediction/csv_data_configuration/README.md	204
examples/property_prediction/csv_data_configuration/analysis.py	20
examples/property_prediction/csv_data_configuration/classification_inference.py	91
examples/property_prediction/csv_data_configuration/classification_train.py	180
examples/property_prediction/csv_data_configuration/hyper.py	75
examples/property_prediction/csv_data_configuration/model_configures/AttentiveFP.json	10
examples/property_prediction/csv_data_configuration/model_configures/GAT.json	13
examples/property_prediction/csv_data_configuration/model_configures/GCN.json	12
examples/property_prediction/csv_data_configuration/model_configures/MPNN.json	11
examples/property_prediction/csv_data_configuration/model_configures/NF.json	11
examples/property_prediction/csv_data_configuration/model_configures/README.md	45
examples/property_prediction/csv_data_configuration/model_configures/Weave.json	10
examples/property_prediction/csv_data_configuration/model_configures/gin_supervised_contextpred.json	8
examples/property_prediction/csv_data_configuration/model_configures/gin_supervised_edgepred.json	8
examples/property_prediction/csv_data_configuration/model_configures/gin_supervised_infomax.json	8
examples/property_prediction/csv_data_configuration/model_configures/gin_supervised_masking.json	8
examples/property_prediction/csv_data_configuration/regression_inference.py	86
examples/property_prediction/csv_data_configuration/regression_train.py	183
examples/property_prediction/csv_data_configuration/utils.py	218
examples/property_prediction/moleculenet/README.md	243
examples/property_prediction/moleculenet/classification.py	195
examples/property_prediction/moleculenet/configures/BACE/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/BACE/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/BACE/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/BACE/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/BACE/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/BACE/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/BACE/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/BACE/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/BACE/NF_canonical.json	11
examples/property_prediction/moleculenet/configures/BACE/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/BACE/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/BACE/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/BACE/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/BACE/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/BACE/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/BBBP/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/BBBP/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/BBBP/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/BBBP/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/BBBP/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/BBBP/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/BBBP/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/BBBP/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/BBBP/NF_canonical.json	12
examples/property_prediction/moleculenet/configures/BBBP/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/BBBP/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/BBBP/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/BBBP/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/BBBP/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/BBBP/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/ClinTox/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/ClinTox/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/ClinTox/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/ClinTox/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/ClinTox/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/ClinTox/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/ClinTox/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/ClinTox/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/ClinTox/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/ClinTox/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/ESOL/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/ESOL/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/ESOL/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/ESOL/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/ESOL/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/ESOL/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/ESOL/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/ESOL/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/ESOL/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/ESOL/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/ESOL/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/ESOL/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/ESOL/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/ESOL/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/FreeSolv/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/FreeSolv/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/FreeSolv/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/FreeSolv/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/FreeSolv/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/FreeSolv/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/FreeSolv/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/FreeSolv/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/FreeSolv/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/FreeSolv/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/FreeSolv/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/FreeSolv/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/FreeSolv/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/FreeSolv/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/HIV/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/HIV/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/HIV/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/HIV/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/HIV/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/HIV/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/HIV/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/HIV/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/HIV/NF_canonical.json	11
examples/property_prediction/moleculenet/configures/HIV/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/HIV/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/HIV/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/HIV/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/HIV/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/HIV/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/Lipophilicity/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/Lipophilicity/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/Lipophilicity/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/Lipophilicity/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/Lipophilicity/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/Lipophilicity/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/Lipophilicity/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/Lipophilicity/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/Lipophilicity/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/Lipophilicity/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/Lipophilicity/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/Lipophilicity/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/Lipophilicity/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/Lipophilicity/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/MUV/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/MUV/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/MUV/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/MUV/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/MUV/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/MUV/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/MUV/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/MUV/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/MUV/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/MUV/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/MUV/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/MUV/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/MUV/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/MUV/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/PCBA/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/PCBA/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/PCBA/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/PCBA/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/PCBA/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/PCBA/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/PCBA/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/PCBA/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/PCBA/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/PCBA/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/PCBA/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/PCBA/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/PCBA/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/PCBA/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/SIDER/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/SIDER/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/SIDER/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/SIDER/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/SIDER/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/SIDER/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/SIDER/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/SIDER/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/SIDER/NF_canonical.json	11
examples/property_prediction/moleculenet/configures/SIDER/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/SIDER/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/SIDER/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/SIDER/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/SIDER/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/SIDER/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/Tox21/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/Tox21/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/Tox21/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/Tox21/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/Tox21/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/Tox21/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/Tox21/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/Tox21/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/Tox21/NF_canonical.json	11
examples/property_prediction/moleculenet/configures/Tox21/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/Tox21/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/Tox21/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/Tox21/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/Tox21/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/Tox21/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/configures/ToxCast/AttentiveFP_attentivefp.json	10
examples/property_prediction/moleculenet/configures/ToxCast/AttentiveFP_canonical.json	10
examples/property_prediction/moleculenet/configures/ToxCast/GAT_attentivefp.json	13
examples/property_prediction/moleculenet/configures/ToxCast/GAT_canonical.json	13
examples/property_prediction/moleculenet/configures/ToxCast/GCN_attentivefp.json	12
examples/property_prediction/moleculenet/configures/ToxCast/GCN_canonical.json	12
examples/property_prediction/moleculenet/configures/ToxCast/MPNN_attentivefp.json	11
examples/property_prediction/moleculenet/configures/ToxCast/MPNN_canonical.json	11
examples/property_prediction/moleculenet/configures/ToxCast/NF_canonical.json	11
examples/property_prediction/moleculenet/configures/ToxCast/Weave_attentivefp.json	10
examples/property_prediction/moleculenet/configures/ToxCast/Weave_canonical.json	10
examples/property_prediction/moleculenet/configures/ToxCast/gin_supervised_contextpred.json	8
examples/property_prediction/moleculenet/configures/ToxCast/gin_supervised_edgepred.json	8
examples/property_prediction/moleculenet/configures/ToxCast/gin_supervised_infomax.json	8
examples/property_prediction/moleculenet/configures/ToxCast/gin_supervised_masking.json	8
examples/property_prediction/moleculenet/regression.py	156
examples/property_prediction/moleculenet/utils.py	196
examples/property_prediction/ogbg_ppa/README.md	36
examples/property_prediction/ogbg_ppa/main.py	136
examples/property_prediction/pretrain_gnns/chem/README.md	40
examples/property_prediction/pretrain_gnns/chem/classification.py	184
examples/property_prediction/pretrain_gnns/chem/pretrain_masking.py	185
examples/property_prediction/pretrain_gnns/chem/pretrain_supervised.py	145
examples/property_prediction/pretrain_gnns/chem/utils.py	72
examples/property_prediction/pubchem_aromaticity/README.md	28
examples/property_prediction/pubchem_aromaticity/configure.py	50
examples/property_prediction/pubchem_aromaticity/main.py	95
examples/property_prediction/pubchem_aromaticity/utils.py	36
examples/reaction_prediction/rexgen_direct/README.md	262
examples/reaction_prediction/rexgen_direct/candidate_ranking_eval.py	68
examples/reaction_prediction/rexgen_direct/candidate_ranking_train.py	161
examples/reaction_prediction/rexgen_direct/clean.sh	11
examples/reaction_prediction/rexgen_direct/configure.py	39
examples/reaction_prediction/rexgen_direct/find_reaction_center_eval.py	68
examples/reaction_prediction/rexgen_direct/find_reaction_center_train.py	169
examples/reaction_prediction/rexgen_direct/utils.py	643