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/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/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/MatProjectEFormDataset.py
kgcnn/data/datasets/MatProjectIsMetalDataset.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/graph/__init__.py
kgcnn/graph/adj.py
kgcnn/graph/base.py
kgcnn/graph/geom.py
kgcnn/graph/preprocessor.py
kgcnn/graph/serial.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/base.py
kgcnn/layers/casting.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/conv/__init__.py
kgcnn/layers/conv/attention.py
kgcnn/layers/conv/attentivefp_conv.py
kgcnn/layers/conv/cgcnn_conv.py
kgcnn/layers/conv/dimenet_conv.py
kgcnn/layers/conv/dmpnn_conv.py
kgcnn/layers/conv/gat_conv.py
kgcnn/layers/conv/gcn_conv.py
kgcnn/layers/conv/gin_conv.py
kgcnn/layers/conv/hamnet_conv.py
kgcnn/layers/conv/mat_conv.py
kgcnn/layers/conv/megnet_conv.py
kgcnn/layers/conv/message.py
kgcnn/layers/conv/mpnn_conv.py
kgcnn/layers/conv/mxmnet_conv.py
kgcnn/layers/conv/painn_conv.py
kgcnn/layers/conv/sage_conv.py
kgcnn/layers/conv/schnet_conv.py
kgcnn/layers/conv/vgae_conv.py
kgcnn/layers/pool/__init__.py
kgcnn/layers/pool/set2set.py
kgcnn/layers/pool/topk.py
kgcnn/literature/AttentiveFP.py
kgcnn/literature/CGCNN.py
kgcnn/literature/CMPNN.py
kgcnn/literature/DMPNN.py
kgcnn/literature/DimeNetPP.py
kgcnn/literature/EGNN.py
kgcnn/literature/GAT.py
kgcnn/literature/GATv2.py
kgcnn/literature/GCN.py
kgcnn/literature/GIN.py
kgcnn/literature/GNNExplain.py
kgcnn/literature/GraphSAGE.py
kgcnn/literature/HamNet.py
kgcnn/literature/INorp.py
kgcnn/literature/MAT.py
kgcnn/literature/MEGAN.py
kgcnn/literature/MXMNet.py
kgcnn/literature/Megnet.py
kgcnn/literature/NMPN.py
kgcnn/literature/PAiNN.py
kgcnn/literature/Schnet.py
kgcnn/literature/Unet.py
kgcnn/literature/__init__.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/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/ops/__init__.py
kgcnn/ops/activ.py
kgcnn/ops/axis.py
kgcnn/ops/casting.py
kgcnn/ops/initializer.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/scaler/__init__.py
kgcnn/scaler/force.py
kgcnn/scaler/mol.py
kgcnn/scaler/scaler.py
kgcnn/scaler/serial.py
kgcnn/training/__init__.py
kgcnn/training/callbacks.py
kgcnn/training/history.py
kgcnn/training/optimizer.py
kgcnn/training/schedule.py
kgcnn/training/scheduler.py
kgcnn/utils/__init__.py
kgcnn/utils/adj.py
kgcnn/utils/data.py
kgcnn/utils/devices.py
kgcnn/utils/learning.py
kgcnn/utils/loss.py
kgcnn/utils/models.py
kgcnn/utils/plots.py
kgcnn/utils/serial.py
test/test_adj.py
test/test_connect.py
test/test_conv_attention.py
test/test_conv_dmpnn.py
test/test_data_moleculenet.py
test/test_gather.py
test/test_geom.py
test/test_literature_megan.py
test/test_pool_pooling.py
test/test_range_periodic.py
test/test_topk.py