AUTHORS
LICENSE
MANIFEST.in
README.md
setup.py
kgcnn/__init__.py
kgcnn.egg-info/PKG-INFO
kgcnn.egg-info/SOURCES.txt
kgcnn.egg-info/dependency_links.txt
kgcnn.egg-info/requires.txt
kgcnn.egg-info/top_level.txt
kgcnn/crystal/__init__.py
kgcnn/crystal/base.py
kgcnn/crystal/graph_builder.py
kgcnn/crystal/preprocessor.py
kgcnn/crystal/periodic_table/__init__.py
kgcnn/crystal/periodic_table/periodic_table.py
kgcnn/data/__init__.py
kgcnn/data/base.py
kgcnn/data/crystal.py
kgcnn/data/download.py
kgcnn/data/moleculenet.py
kgcnn/data/qm.py
kgcnn/data/serial.py
kgcnn/data/tudataset.py
kgcnn/data/utils.py
kgcnn/data/datasets/ClinToxDataset.py
kgcnn/data/datasets/CoraDataset.py
kgcnn/data/datasets/CoraLuDataset.py
kgcnn/data/datasets/ESOLDataset.py
kgcnn/data/datasets/FreeSolvDataset.py
kgcnn/data/datasets/GraphTUDataset2020.py
kgcnn/data/datasets/ISO17Dataset.py
kgcnn/data/datasets/LipopDataset.py
kgcnn/data/datasets/MD17Dataset.py
kgcnn/data/datasets/MD17RevisedDataset.py
kgcnn/data/datasets/MUTAGDataset.py
kgcnn/data/datasets/MatBenchDataset2020.py
kgcnn/data/datasets/MatProjectDielectricDataset.py
kgcnn/data/datasets/MatProjectEFormDataset.py
kgcnn/data/datasets/MatProjectGapDataset.py
kgcnn/data/datasets/MatProjectIsMetalDataset.py
kgcnn/data/datasets/MatProjectJdft2dDataset.py
kgcnn/data/datasets/MatProjectLogGVRHDataset.py
kgcnn/data/datasets/MatProjectLogKVRHDataset.py
kgcnn/data/datasets/MatProjectPerovskitesDataset.py
kgcnn/data/datasets/MatProjectPhononsDataset.py
kgcnn/data/datasets/MoleculeNetDataset2018.py
kgcnn/data/datasets/MutagenicityDataset.py
kgcnn/data/datasets/PROTEINSDataset.py
kgcnn/data/datasets/QM7Dataset.py
kgcnn/data/datasets/QM7bDataset.py
kgcnn/data/datasets/QM8Dataset.py
kgcnn/data/datasets/QM9Dataset.py
kgcnn/data/datasets/QM9MolNetDataset.py
kgcnn/data/datasets/SIDERDataset.py
kgcnn/data/datasets/Tox21MolNetDataset.py
kgcnn/data/datasets/__init__.py
kgcnn/data/transform/__init__.py
kgcnn/data/transform/base.py
kgcnn/data/transform/scaler/__init__.py
kgcnn/data/transform/scaler/force.py
kgcnn/data/transform/scaler/molecule.py
kgcnn/data/transform/scaler/serial.py
kgcnn/data/transform/scaler/standard.py
kgcnn/graph/__init__.py
kgcnn/graph/base.py
kgcnn/graph/postprocessor.py
kgcnn/graph/preprocessor.py
kgcnn/graph/serial.py
kgcnn/graph/methods/__init__.py
kgcnn/graph/methods/_adj.py
kgcnn/graph/methods/_geom.py
kgcnn/hyper/__init__.py
kgcnn/hyper/hyper.py
kgcnn/io/__init__.py
kgcnn/io/loader.py
kgcnn/layers/README.md
kgcnn/layers/__init__.py
kgcnn/layers/attention.py
kgcnn/layers/base.py
kgcnn/layers/casting.py
kgcnn/layers/conv.py
kgcnn/layers/gather.py
kgcnn/layers/geom.py
kgcnn/layers/message.py
kgcnn/layers/mlp.py
kgcnn/layers/modules.py
kgcnn/layers/norm.py
kgcnn/layers/pooling.py
kgcnn/layers/relational.py
kgcnn/layers/set2set.py
kgcnn/layers/update.py
kgcnn/literature/__init__.py
kgcnn/literature/AttentiveFP/__init__.py
kgcnn/literature/AttentiveFP/_attentivefp_conv.py
kgcnn/literature/AttentiveFP/_make.py
kgcnn/literature/CGCNN/__init__.py
kgcnn/literature/CGCNN/_cgcnn_conv.py
kgcnn/literature/CGCNN/_make.py
kgcnn/literature/CMPNN/__init__.py
kgcnn/literature/CMPNN/_make.py
kgcnn/literature/DGIN/__init__.py
kgcnn/literature/DGIN/_dgin_conv.py
kgcnn/literature/DGIN/_make.py
kgcnn/literature/DMPNN/__init__.py
kgcnn/literature/DMPNN/_dmpnn_conv.py
kgcnn/literature/DMPNN/_make.py
kgcnn/literature/DimeNetPP/__init__.py
kgcnn/literature/DimeNetPP/_dimenet_conv.py
kgcnn/literature/DimeNetPP/_make.py
kgcnn/literature/EGNN/__init__.py
kgcnn/literature/EGNN/_make.py
kgcnn/literature/GAT/__init__.py
kgcnn/literature/GAT/_make.py
kgcnn/literature/GATv2/__init__.py
kgcnn/literature/GATv2/_make.py
kgcnn/literature/GCN/__init__.py
kgcnn/literature/GCN/_gcn_conv.py
kgcnn/literature/GCN/_make.py
kgcnn/literature/GIN/__init__.py
kgcnn/literature/GIN/_gin_conv.py
kgcnn/literature/GIN/_make.py
kgcnn/literature/GNNExplain/__init__.py
kgcnn/literature/GNNExplain/_model.py
kgcnn/literature/GNNExplain/_test_literature_gnnexplain.py
kgcnn/literature/GNNExplain/_test_xai_base.py
kgcnn/literature/GNNExplain/_test_xai_testing.py
kgcnn/literature/GNNExplain/_test_xai_utils.py
kgcnn/literature/GNNExplain/_xai/__init__.py
kgcnn/literature/GNNExplain/_xai/_base.py
kgcnn/literature/GNNExplain/_xai/_testing.py
kgcnn/literature/GNNExplain/_xai/_utils.py
kgcnn/literature/GNNFilm/__init__.py
kgcnn/literature/GNNFilm/_make.py
kgcnn/literature/GemNet/__init__.py
kgcnn/literature/GraphSAGE/__init__.py
kgcnn/literature/GraphSAGE/_make.py
kgcnn/literature/HDNNP2nd/__init__.py
kgcnn/literature/HDNNP2nd/_acsf_conv.py
kgcnn/literature/HDNNP2nd/_make.py
kgcnn/literature/HDNNP2nd/_wacsf_conv.py
kgcnn/literature/HDNNP4th/__init__.py
kgcnn/literature/HDNNP4th/_hdnnp_conv.py
kgcnn/literature/HDNNP4th/_make.py
kgcnn/literature/HDNNP4th/_test_hdnnp.py
kgcnn/literature/HamNet/__init__.py
kgcnn/literature/HamNet/_hamnet_conv.py
kgcnn/literature/HamNet/_make.py
kgcnn/literature/INorp/__init__.py
kgcnn/literature/INorp/_make.py
kgcnn/literature/MAT/__init__.py
kgcnn/literature/MAT/_make.py
kgcnn/literature/MAT/_mat_conv.py
kgcnn/literature/MEGAN/__init__.py
kgcnn/literature/MEGAN/_make.py
kgcnn/literature/MEGAN/_model.py
kgcnn/literature/MEGAN/_test_literature_megan.py
kgcnn/literature/MXMNet/__init__.py
kgcnn/literature/MXMNet/_make.py
kgcnn/literature/MXMNet/_mxmnet_conv.py
kgcnn/literature/Megnet/__init__.py
kgcnn/literature/Megnet/_make.py
kgcnn/literature/Megnet/_megnet_conv.py
kgcnn/literature/MoGAT/__init__.py
kgcnn/literature/MoGAT/_make.py
kgcnn/literature/MoGAT/_mogat_conv.py
kgcnn/literature/NMPN/__init__.py
kgcnn/literature/NMPN/_make.py
kgcnn/literature/NMPN/_mpnn_conv.py
kgcnn/literature/PAiNN/__init__.py
kgcnn/literature/PAiNN/_make.py
kgcnn/literature/PAiNN/_painn_conv.py
kgcnn/literature/RGCN/__init__.py
kgcnn/literature/RGCN/_make.py
kgcnn/literature/Schnet/__init__.py
kgcnn/literature/Schnet/_make.py
kgcnn/literature/Schnet/_schnet_conv.py
kgcnn/literature/Unet/__init__.py
kgcnn/literature/Unet/_make.py
kgcnn/literature/Unet/_test_connect.py
kgcnn/literature/Unet/_test_topk.py
kgcnn/literature/Unet/_topk.py
kgcnn/literature/coGN/__init__.py
kgcnn/literature/coGN/_coGN_config.py
kgcnn/literature/coGN/_coNGN_config.py
kgcnn/literature/coGN/_gates.py
kgcnn/literature/coGN/_make.py
kgcnn/literature/coGN/_multiplicity_readout.py
kgcnn/literature/coGN/_preprocessing_layers.py
kgcnn/literature/coGN/_utils.py
kgcnn/literature/coGN/_embedding_layers/__init__.py
kgcnn/literature/coGN/_embedding_layers/_atom_embedding.py
kgcnn/literature/coGN/_embedding_layers/_edge_embedding.py
kgcnn/literature/coGN/_graph_network/__init__.py
kgcnn/literature/coGN/_graph_network/graph_network_base.py
kgcnn/literature/coGN/_graph_network/graph_networks.py
kgcnn/literature/rGIN/__init__.py
kgcnn/literature/rGIN/_make.py
kgcnn/literature/rGIN/_rgin_conv.py
kgcnn/metrics/__init__.py
kgcnn/metrics/loss.py
kgcnn/metrics/metrics.py
kgcnn/model/README.md
kgcnn/model/__init__.py
kgcnn/model/force.py
kgcnn/model/serial.py
kgcnn/model/utils.py
kgcnn/mol/__init__.py
kgcnn/mol/base.py
kgcnn/mol/convert.py
kgcnn/mol/encoder.py
kgcnn/mol/graph_babel.py
kgcnn/mol/graph_rdkit.py
kgcnn/mol/io.py
kgcnn/mol/methods.py
kgcnn/mol/serial.py
kgcnn/mol/external/__init__.py
kgcnn/mol/external/ballloon.py
kgcnn/moldyn/__init__.py
kgcnn/moldyn/ase_calc.py
kgcnn/moldyn/base.py
kgcnn/molecule/__init__.py
kgcnn/molecule/base.py
kgcnn/molecule/convert.py
kgcnn/molecule/encoder.py
kgcnn/molecule/graph_babel.py
kgcnn/molecule/graph_rdkit.py
kgcnn/molecule/io.py
kgcnn/molecule/methods.py
kgcnn/molecule/serial.py
kgcnn/molecule/dynamics/__init__.py
kgcnn/molecule/dynamics/ase_calc.py
kgcnn/molecule/dynamics/base.py
kgcnn/molecule/external/__init__.py
kgcnn/molecule/external/ballloon.py
kgcnn/ops/__init__.py
kgcnn/ops/activ.py
kgcnn/ops/axis.py
kgcnn/ops/casting.py
kgcnn/ops/initializer.py
kgcnn/ops/numpy.py
kgcnn/ops/partition.py
kgcnn/ops/polynom.py
kgcnn/ops/ragged.py
kgcnn/ops/scatter.py
kgcnn/ops/segment.py
kgcnn/ops/sorting.py
kgcnn/training/__init__.py
kgcnn/training/callbacks.py
kgcnn/training/history.py
kgcnn/training/hyper.py
kgcnn/training/optimizer.py
kgcnn/training/schedule.py
kgcnn/training/scheduler.py
kgcnn/utils/__init__.py
kgcnn/utils/devices.py
kgcnn/utils/plots.py
kgcnn/utils/serial.py
test/__init__.py
test/test_data_base.py
test/test_data_moleculenet.py
test/test_graph_base.py
test/test_graph_methods.py
test/test_layers_attention.py
test/test_layers_gather.py
test/test_layers_geom.py
test/test_layers_pooling.py
test/test_range_periodic.py
test/utils.py