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megnet 1.1.4 documentation
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E
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T
A
accuracy() (in module megnet.utils.metrics)
AllAtomPairs (class in megnet.data.local_env)
as_dict() (StructureGraph method)
AtomNumberToTypeConverter (class in megnet.data.qm9)
B
BaseGraphBatchGenerator (class in megnet.data.graph)
build() (CrystalGraphLayer method)
,
[1]
,
[2]
,
[3]
(InteractionLayer method)
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[1]
,
[2]
,
[3]
(LinearWithIndex method)
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[1]
(MEGNetLayer method)
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[1]
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[2]
,
[3]
(Set2Set method)
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[1]
C
call() (CrystalGraphLayer method)
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[1]
(GraphNetworkLayer method)
(InteractionLayer method)
,
[1]
(LinearWithIndex method)
,
[1]
(MEGNetLayer method)
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[1]
(Set2Set method)
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[1]
check_dimension() (GraphModel method)
,
[1]
compute_output_shape() (CrystalGraphLayer method)
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[1]
,
[2]
,
[3]
(InteractionLayer method)
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[1]
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[2]
,
[3]
(LinearWithIndex method)
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[1]
(MEGNetLayer method)
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[1]
,
[2]
,
[3]
(Set2Set method)
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[1]
convert() (AtomNumberToTypeConverter method)
(Converter method)
(CrystalGraphWithBondTypes method)
(DummyConverter method)
(EmbeddingMap method)
(GaussianDistance method)
(MolecularGraph method)
(StructureGraph method)
(StructureGraphFixedRadius method)
Converter (class in megnet.data.graph)
create_bond_feature() (MolecularGraph method)
create_cached_generator() (MolecularGraphBatchGenerator method)
CrystalGraph (class in megnet.data.crystal)
CrystalGraphLayer (class in megnet.layers)
(class in megnet.layers.graph.cgcnn)
CrystalGraphWithBondTypes (class in megnet.data.crystal)
D
deserialize() (in module megnet.data.local_env)
dijkstra_distance() (in module megnet.data.molecule)
DummyConverter (class in megnet.data.graph)
DummyScaler (class in megnet.utils.preprocessing)
E
EmbeddingMap (class in megnet.data.graph)
expand_1st() (in module megnet.utils.general)
F
fast_label_binarize() (in module megnet.utils.general)
from_dict() (StructureGraph class method)
from_file() (GraphModel class method)
,
[1]
from_mvl_models() (MEGNetModel class method)
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[1]
from_structure_graph() (StructureGraphFixedRadius class method)
from_training_data() (DummyScaler class method)
(StandardScaler class method)
from_url() (MEGNetModel class method)
,
[1]
G
GaussianDistance (class in megnet.data.graph)
get() (in module megnet.activations)
(in module megnet.data.local_env)
get_all_graphs_targets() (GraphModel method)
,
[1]
get_all_nn_info_old() (MinimumDistanceNNAll method)
get_atom_feature() (MolecularGraph method)
get_atom_features() (MEGNetDescriptor method)
(StructureGraph static method)
get_bond_features() (MEGNetDescriptor method)
get_config() (CrystalGraphLayer method)
,
[1]
,
[2]
,
[3]
(GraphNetworkLayer method)
(InteractionLayer method)
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[1]
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[2]
,
[3]
(LinearWithIndex method)
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[1]
(MEGNetLayer method)
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[1]
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[2]
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[3]
(Set2Set method)
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[1]
get_elemental_embeddings() (in module megnet.data.crystal)
get_flat_data() (StructureGraph method)
get_global_features() (MEGNetDescriptor method)
get_graphs_within_cutoff() (in module megnet.utils.data)
get_input() (StructureGraph method)
get_nn_info() (AllAtomPairs method)
(MinimumDistanceNNAll method)
get_pair_feature() (MolecularGraph method)
get_pmg_mol_from_smiles() (in module megnet.utils.molecule)
get_set2set() (MEGNetDescriptor method)
get_structure_features() (MEGNetDescriptor method)
graph_to_input() (StructureGraph method)
GraphBatchDistanceConvert (class in megnet.data.graph)
GraphBatchGenerator (class in megnet.data.graph)
GraphModel (class in megnet.models)
(class in megnet.models.base)
GraphNetworkLayer (class in megnet.layers.graph.base)
I
InteractionLayer (class in megnet.layers)
(class in megnet.layers.graph.schnet)
inverse_transform() (DummyScaler method)
(Scaler method)
(StandardScaler method)
itemgetter_list() (in module megnet.data.graph)
K
keras_layer_deserialize() (in module megnet.layers)
L
LinearWithIndex (class in megnet.layers)
(class in megnet.layers.readout.linear)
load_model() (in module megnet.utils.models)
M
mae() (in module megnet.utils.metrics)
main() (in module megnet.cli.meg)
make_megnet_model() (in module megnet.models.megnet)
ManualStop (class in megnet.callbacks)
mean_squared_error_with_scale() (in module megnet.layers)
(in module megnet.losses)
megnet
module
megnet.activations
module
megnet.callbacks
module
megnet.cli
module
megnet.cli.meg
module
megnet.data
module
megnet.data.crystal
module
megnet.data.graph
module
megnet.data.local_env
module
megnet.data.molecule
module
megnet.data.qm9
module
megnet.layers
module
megnet.layers.graph
module
megnet.layers.graph.base
module
megnet.layers.graph.cgcnn
module
megnet.layers.graph.megnet
module
megnet.layers.graph.schnet
module
megnet.layers.readout
module
megnet.layers.readout.linear
module
megnet.layers.readout.set2set
module
megnet.losses
module
megnet.models
module
megnet.models.base
module
megnet.models.megnet
module
megnet.utils
module
megnet.utils.data
module
megnet.utils.descriptor
module
megnet.utils.general
module
megnet.utils.layer
module
megnet.utils.metrics
module
megnet.utils.models
module
megnet.utils.molecule
module
megnet.utils.preprocessing
module
megnet.utils.typing
module
MEGNetDescriptor (class in megnet.utils.descriptor)
MEGNetLayer (class in megnet.layers)
(class in megnet.layers.graph.megnet)
MEGNetModel (class in megnet.models)
(class in megnet.models.megnet)
MinimumDistanceNNAll (class in megnet.data.local_env)
ModelCheckpointMAE (class in megnet.callbacks)
module
megnet
megnet.activations
megnet.callbacks
megnet.cli
megnet.cli.meg
megnet.data
megnet.data.crystal
megnet.data.graph
megnet.data.local_env
megnet.data.molecule
megnet.data.qm9
megnet.layers
megnet.layers.graph
megnet.layers.graph.base
megnet.layers.graph.cgcnn
megnet.layers.graph.megnet
megnet.layers.graph.schnet
megnet.layers.readout
megnet.layers.readout.linear
megnet.layers.readout.set2set
megnet.losses
megnet.models
megnet.models.base
megnet.models.megnet
megnet.utils
megnet.utils.data
megnet.utils.descriptor
megnet.utils.general
megnet.utils.layer
megnet.utils.metrics
megnet.utils.models
megnet.utils.molecule
megnet.utils.preprocessing
megnet.utils.typing
mol_from_file() (in module megnet.data.molecule)
mol_from_pymatgen() (in module megnet.data.molecule)
mol_from_smiles() (in module megnet.data.molecule)
MolecularGraph (class in megnet.data.molecule)
MolecularGraphBatchGenerator (class in megnet.data.molecule)
mse_scale() (in module megnet.losses)
O
on_batch_end() (ManualStop method)
on_epoch_end() (BaseGraphBatchGenerator method)
(ModelCheckpointMAE method)
(ReduceLRUponNan method)
P
phi_e() (CrystalGraphLayer method)
,
[1]
,
[2]
,
[3]
(GraphNetworkLayer method)
(InteractionLayer method)
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[1]
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[2]
,
[3]
(MEGNetLayer method)
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[1]
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[2]
,
[3]
phi_u() (CrystalGraphLayer method)
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[1]
(GraphNetworkLayer method)
(InteractionLayer method)
,
[1]
(MEGNetLayer method)
,
[1]
phi_v() (CrystalGraphLayer method)
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[1]
,
[2]
,
[3]
(GraphNetworkLayer method)
(InteractionLayer method)
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[1]
,
[2]
,
[3]
(MEGNetLayer method)
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[1]
,
[2]
,
[3]
predict() (in module megnet.cli.meg)
predict_graph() (GraphModel method)
,
[1]
predict_structure() (GraphModel method)
,
[1]
process_atom_feature() (BaseGraphBatchGenerator method)
process_bond_feature() (BaseGraphBatchGenerator method)
(GraphBatchDistanceConvert method)
process_state_feature() (BaseGraphBatchGenerator method)
R
ReduceLRUponNan (class in megnet.callbacks)
repeat_with_index() (in module megnet.utils.layer)
rho_e_u() (CrystalGraphLayer method)
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[1]
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[2]
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[3]
(GraphNetworkLayer method)
(InteractionLayer method)
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[1]
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[2]
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[3]
(MEGNetLayer method)
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[1]
,
[2]
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[3]
rho_e_v() (CrystalGraphLayer method)
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[1]
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[2]
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[3]
(GraphNetworkLayer method)
(InteractionLayer method)
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[1]
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[2]
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[3]
(MEGNetLayer method)
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[1]
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[2]
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[3]
rho_v_u() (CrystalGraphLayer method)
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[1]
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[2]
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[3]
(GraphNetworkLayer method)
(InteractionLayer method)
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[1]
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[2]
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[3]
(MEGNetLayer method)
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[1]
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[2]
,
[3]
ring_to_vector() (in module megnet.data.qm9)
S
save_model() (GraphModel method)
,
[1]
Scaler (class in megnet.utils.preprocessing)
serialize() (in module megnet.data.local_env)
Set2Set (class in megnet.layers)
(class in megnet.layers.readout.set2set)
SimpleMolGraph (class in megnet.data.molecule)
softplus2() (in module megnet.activations)
(in module megnet.layers)
StandardScaler (class in megnet.utils.preprocessing)
StructureGraph (class in megnet.data.graph)
StructureGraphFixedRadius (class in megnet.data.graph)
T
to_list() (in module megnet.utils.general)
train() (GraphModel method)
,
[1]
train_from_graphs() (GraphModel method)
,
[1]
transform() (DummyScaler method)
(Scaler method)
(StandardScaler method)
,
[1]
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