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/backend/__init__.py
kgcnn/backend/_jax.py
kgcnn/backend/_numpy.py
kgcnn/backend/_tensorflow.py
kgcnn/backend/_torch.py
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.csv
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/force.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/graph/methods/_periodic.py
kgcnn/initializers/__init__.py
kgcnn/initializers/initializers.py
kgcnn/io/__init__.py
kgcnn/io/file.py
kgcnn/io/graphlist.py
kgcnn/io/loader.py
kgcnn/layers/__init__.py
kgcnn/layers/activ.py
kgcnn/layers/aggr.py
kgcnn/layers/attention.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/polynom.py
kgcnn/layers/pooling.py
kgcnn/layers/relational.py
kgcnn/layers/scale.py
kgcnn/layers/set2set.py
kgcnn/layers/update.py
kgcnn/literature/__init__.py
kgcnn/literature/AttentiveFP/__init__.py
kgcnn/literature/AttentiveFP/_make.py
kgcnn/literature/AttentiveFP/_model.py
kgcnn/literature/CGCNN/__init__.py
kgcnn/literature/CGCNN/_layers.py
kgcnn/literature/CGCNN/_make.py
kgcnn/literature/CGCNN/_model.py
kgcnn/literature/CMPNN/__init__.py
kgcnn/literature/CMPNN/_layers.py
kgcnn/literature/CMPNN/_make.py
kgcnn/literature/CMPNN/_model.py
kgcnn/literature/DGIN/__init__.py
kgcnn/literature/DGIN/_layers.py
kgcnn/literature/DGIN/_make.py
kgcnn/literature/DGIN/_model.py
kgcnn/literature/DMPNN/__init__.py
kgcnn/literature/DMPNN/_layers.py
kgcnn/literature/DMPNN/_make.py
kgcnn/literature/DMPNN/_model.py
kgcnn/literature/DimeNetPP/__init__.py
kgcnn/literature/DimeNetPP/_layers.py
kgcnn/literature/DimeNetPP/_make.py
kgcnn/literature/DimeNetPP/_model.py
kgcnn/literature/EGNN/__init__.py
kgcnn/literature/EGNN/_make.py
kgcnn/literature/EGNN/_model.py
kgcnn/literature/GAT/__init__.py
kgcnn/literature/GAT/_make.py
kgcnn/literature/GAT/_model.py
kgcnn/literature/GATv2/__init__.py
kgcnn/literature/GATv2/_make.py
kgcnn/literature/GATv2/_model.py
kgcnn/literature/GCN/__init__.py
kgcnn/literature/GCN/_make.py
kgcnn/literature/GCN/_model.py
kgcnn/literature/GIN/__init__.py
kgcnn/literature/GIN/_make.py
kgcnn/literature/GIN/_model.py
kgcnn/literature/GNNExplain/__init__.py
kgcnn/literature/GNNExplain/_model.py
kgcnn/literature/GNNFilm/__init__.py
kgcnn/literature/GNNFilm/_make.py
kgcnn/literature/GNNFilm/_model.py
kgcnn/literature/GraphSAGE/__init__.py
kgcnn/literature/GraphSAGE/_make.py
kgcnn/literature/GraphSAGE/_model.py
kgcnn/literature/HDNNP2nd/__init__.py
kgcnn/literature/HDNNP2nd/_acsf.py
kgcnn/literature/HDNNP2nd/_layers.py
kgcnn/literature/HDNNP2nd/_make.py
kgcnn/literature/HDNNP2nd/_model.py
kgcnn/literature/HDNNP2nd/_wacsf.py
kgcnn/literature/HamNet/__init__.py
kgcnn/literature/HamNet/_layers.py
kgcnn/literature/HamNet/_make.py
kgcnn/literature/HamNet/_model.py
kgcnn/literature/INorp/__init__.py
kgcnn/literature/INorp/_make.py
kgcnn/literature/INorp/_model.py
kgcnn/literature/MAT/__init__.py
kgcnn/literature/MAT/_layers.py
kgcnn/literature/MAT/_make.py
kgcnn/literature/MEGAN/__init__.py
kgcnn/literature/MEGAN/_layers.py
kgcnn/literature/MEGAN/_make.py
kgcnn/literature/MEGAN/_model.py
kgcnn/literature/MXMNet/__init__.py
kgcnn/literature/MXMNet/_layers.py
kgcnn/literature/MXMNet/_make.py
kgcnn/literature/MXMNet/_model.py
kgcnn/literature/Megnet/__init__.py
kgcnn/literature/Megnet/_layers.py
kgcnn/literature/Megnet/_make.py
kgcnn/literature/Megnet/_model.py
kgcnn/literature/MoGAT/__init__.py
kgcnn/literature/MoGAT/_layers.py
kgcnn/literature/MoGAT/_make.py
kgcnn/literature/MoGAT/_model.py
kgcnn/literature/NMPN/__init__.py
kgcnn/literature/NMPN/_layers.py
kgcnn/literature/NMPN/_make.py
kgcnn/literature/NMPN/_model.py
kgcnn/literature/PAiNN/__init__.py
kgcnn/literature/PAiNN/_layers.py
kgcnn/literature/PAiNN/_make.py
kgcnn/literature/PAiNN/_model.py
kgcnn/literature/RGCN/__init__.py
kgcnn/literature/RGCN/_make.py
kgcnn/literature/RGCN/_model.py
kgcnn/literature/Schnet/__init__.py
kgcnn/literature/Schnet/_make.py
kgcnn/literature/Schnet/_model.py
kgcnn/literature/rGIN/__init__.py
kgcnn/literature/rGIN/_layers.py
kgcnn/literature/rGIN/_make.py
kgcnn/literature/rGIN/_model.py
kgcnn/losses/__init__.py
kgcnn/losses/losses.py
kgcnn/metrics/__init__.py
kgcnn/metrics/metrics.py
kgcnn/metrics/utils.py
kgcnn/models/__init__.py
kgcnn/models/casting.py
kgcnn/models/force.py
kgcnn/models/multi.py
kgcnn/models/serial.py
kgcnn/models/utils.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/preprocessor.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/core.py
kgcnn/ops/scatter.py
kgcnn/optimizers/__init__.py
kgcnn/optimizers/optimizers.py
kgcnn/training/__init__.py
kgcnn/training/callbacks.py
kgcnn/training/history.py
kgcnn/training/hyper.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
kgcnn/utils/tests.py
test/__init__.py
test/utils.py
test/layers/__init__.py
test/layers/aggr_test.py
test/layers/casting_test.py
test/layers/gather_test.py
test/metrics/__init__.py
test/metrics/metrics_test.py