jax_dimenet
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Minimal usage example
Jax-DimeNet++
DimeNet++
Layers
Sparse Graph
Custom Space
jax_dimenet
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A
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C
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D
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E
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H
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I
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J
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M
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__call__() (jax_dimenet.dimenet.DimeNetPP method)
(jax_dimenet.layers.EmbeddingBlock method)
(jax_dimenet.layers.InteractionBlock method)
(jax_dimenet.layers.OutputBlock method)
(jax_dimenet.layers.RadialBesselLayer method)
(jax_dimenet.layers.ResidualLayer method)
(jax_dimenet.layers.SmoothingEnvelope method)
(jax_dimenet.layers.SphericalBesselLayer method)
__init__() (jax_dimenet.dimenet.DimeNetPP method)
(jax_dimenet.layers.EmbeddingBlock method)
(jax_dimenet.layers.InteractionBlock method)
(jax_dimenet.layers.OrthogonalVarianceScalingInit method)
(jax_dimenet.layers.OutputBlock method)
(jax_dimenet.layers.RadialBesselLayer method)
(jax_dimenet.layers.ResidualLayer method)
(jax_dimenet.layers.SmoothingEnvelope method)
(jax_dimenet.layers.SphericalBesselLayer method)
A
angle() (in module jax_dimenet.sparse_graph)
angle_triplets() (in module jax_dimenet.sparse_graph)
angles (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
C
cap_exactly() (jax_dimenet.sparse_graph.SparseDirectionalGraph method)
convert_dataset_to_graphs() (in module jax_dimenet.sparse_graph)
D
DimeNetPP (class in jax_dimenet.dimenet)
distance_ij (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
E
edge_mask (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
EmbeddingBlock (class in jax_dimenet.layers)
energy_neighborlist() (in module jax_dimenet.dimenet)
expand_to_kj (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
F
freq_init (jax_dimenet.layers.RadialBesselLayer attribute)
from_dict() (jax_dimenet.sparse_graph.SparseDirectionalGraph class method)
H
high_precision_segment_sum() (in module jax_dimenet.layers)
I
idx_i (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
idx_j (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
init_fractional_coordinates() (in module jax_dimenet.custom_space)
InteractionBlock (class in jax_dimenet.layers)
J
jax_dimenet.custom_space
module
jax_dimenet.dimenet
module
jax_dimenet.layers
module
jax_dimenet.sparse_graph
module
M
module
jax_dimenet.custom_space
jax_dimenet.dimenet
jax_dimenet.layers
jax_dimenet.sparse_graph
N
n_edges (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
n_particles (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
n_triplets (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
O
OrthogonalVarianceScalingInit (class in jax_dimenet.layers)
OutputBlock (class in jax_dimenet.layers)
P
pad_per_atom_quantities() (in module jax_dimenet.sparse_graph)
property_prediction() (in module jax_dimenet.dimenet)
R
RadialBesselLayer (class in jax_dimenet.layers)
RBFFrequencyInitializer (class in jax_dimenet.layers)
reduce_to_ji (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
ResidualLayer (class in jax_dimenet.layers)
S
safe_angle_mask() (in module jax_dimenet.sparse_graph)
scale (jax_dimenet.layers.OrthogonalVarianceScalingInit attribute)
SmoothingEnvelope (class in jax_dimenet.layers)
sparse_graph_from_neighborlist() (in module jax_dimenet.sparse_graph)
SparseDirectionalGraph (class in jax_dimenet.sparse_graph)
SphericalBesselLayer (class in jax_dimenet.layers)
T
to_dict() (jax_dimenet.sparse_graph.SparseDirectionalGraph method)
triplet_mask (jax_dimenet.sparse_graph.SparseDirectionalGraph attribute)
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