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General:
Introduction
Installation
Data
Graph Dict
Graph List
Datasets
Special Datasets
MoleculeNetDatasets
QMDataset
CrystalDataset
GraphTUDataset
Models
Functional API
Subclassing Model
Templates
Loading options
1. Padded Tensor
2. Ragged input
3. Direct disjoint input via data loader.
Layers
Implementaion details
Casting
Gather
Convolution
Aggregation
Pooling
Literature
Training Scripts
Data hyperparameter
Model hyperparameter
Training hyperparameter
Info
Benchmarks
Molecules
Training example
Forces
Fit Force Model
Molecular dynamics simulation
Keras model in MolDynamicsModelPredictor
Use ASE compatible KgcnnSingleCalculator
Reference:
kgcnn package
Subpackages
kgcnn.backend package
Module contents
kgcnn.crystal package
Subpackages
Submodules
kgcnn.crystal.base module
kgcnn.crystal.graph_builder module
kgcnn.crystal.preprocessor module
Module contents
kgcnn.data package
Subpackages
Submodules
kgcnn.data.base module
kgcnn.data.crystal module
kgcnn.data.download module
kgcnn.data.force module
kgcnn.data.moleculenet module
kgcnn.data.qm module
kgcnn.data.serial module
kgcnn.data.tudataset module
kgcnn.data.utils module
Module contents
kgcnn.graph package
Subpackages
Submodules
kgcnn.graph.base module
kgcnn.graph.postprocessor module
kgcnn.graph.preprocessor module
kgcnn.graph.serial module
Module contents
kgcnn.initializers package
Submodules
kgcnn.initializers.initializers module
Module contents
kgcnn.io package
Submodules
kgcnn.io.file module
kgcnn.io.graphlist module
kgcnn.io.loader module
Module contents
kgcnn.layers package
Submodules
kgcnn.layers.activ module
kgcnn.layers.aggr module
kgcnn.layers.attention module
kgcnn.layers.casting module
kgcnn.layers.conv module
kgcnn.layers.gather module
kgcnn.layers.geom module
kgcnn.layers.message module
kgcnn.layers.mlp module
kgcnn.layers.modules module
kgcnn.layers.norm module
kgcnn.layers.polynom module
kgcnn.layers.pooling module
kgcnn.layers.relational module
kgcnn.layers.scale module
kgcnn.layers.set2set module
kgcnn.layers.update module
Module contents
kgcnn.literature package
Subpackages
Module contents
kgcnn.losses package
Submodules
kgcnn.losses.losses module
Module contents
kgcnn.metrics package
Submodules
kgcnn.metrics.metrics module
kgcnn.metrics.utils module
Module contents
kgcnn.models package
Submodules
kgcnn.models.casting module
kgcnn.models.force module
kgcnn.models.multi module
kgcnn.models.serial module
kgcnn.models.utils module
Module contents
kgcnn.molecule package
Subpackages
Submodules
kgcnn.molecule.base module
kgcnn.molecule.convert module
kgcnn.molecule.encoder module
kgcnn.molecule.graph_babel module
kgcnn.molecule.graph_rdkit module
kgcnn.molecule.io module
kgcnn.molecule.methods module
kgcnn.molecule.preprocessor module
kgcnn.molecule.serial module
Module contents
kgcnn.ops package
Submodules
kgcnn.ops.activ module
kgcnn.ops.axis module
kgcnn.ops.core module
kgcnn.ops.scatter module
Module contents
kgcnn.optimizers package
Submodules
kgcnn.optimizers.optimizers module
Module contents
kgcnn.training package
Submodules
kgcnn.training.callbacks module
kgcnn.training.history module
kgcnn.training.hyper module
kgcnn.training.schedule module
kgcnn.training.scheduler module
Module contents
kgcnn.utils package
Submodules
kgcnn.utils.devices module
kgcnn.utils.plots module
kgcnn.utils.serial module
kgcnn.utils.tests module
Module contents
Module contents
kgcnn
kgcnn package
kgcnn.data package
kgcnn.data.transform package
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kgcnn.data.transform package
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Subpackages
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kgcnn.data.transform.scaler package
Submodules
kgcnn.data.transform.scaler.force module
kgcnn.data.transform.scaler.molecule module
kgcnn.data.transform.scaler.serial module
kgcnn.data.transform.scaler.standard module
Module contents
Submodules
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kgcnn.data.transform.base module
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Module contents
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