import keras as ks
from kgcnn.layers.scale import get as get_scaler
from ._model import model_disjoint, model_disjoint_crystal
from kgcnn.layers.modules import Input
from kgcnn.models.casting import (template_cast_output, template_cast_list_input,
template_cast_list_input_docs, template_cast_output_docs)
from kgcnn.models.utils import update_model_kwargs
from keras.backend import backend as backend_to_use
# To be updated if model is changed in a significant way.
__model_version__ = "2023-09-07"
# Supported backends
__kgcnn_model_backend_supported__ = ["tensorflow", "torch", "jax"]
if backend_to_use() not in __kgcnn_model_backend_supported__:
raise NotImplementedError("Backend '%s' for model 'Schnet' is not supported." % backend_to_use())
# Implementation of Schnet in `keras` from paper:
# by Kristof T. Schütt, Pieter-Jan Kindermans, Huziel E. Sauceda, Stefan Chmiela,
# Alexandre Tkatchenko, Klaus-Robert Müller (2018)
# https://doi.org/10.1063/1.5019779
# https://arxiv.org/abs/1706.08566
# https://aip.scitation.org/doi/pdf/10.1063/1.5019779
model_default = {
"name": "Schnet",
"inputs": [
{"shape": (None,), "name": "node_number", "dtype": "int64"},
{"shape": (None, 3), "name": "node_coordinates", "dtype": "float32"},
{"shape": (None, 2), "name": "edge_indices", "dtype": "int64"},
{"shape": (), "name": "total_nodes", "dtype": "int64"},
{"shape": (), "name": "total_edges", "dtype": "int64"}
],
"input_tensor_type": "padded",
"input_embedding": None, # deprecated
"cast_disjoint_kwargs": {},
"input_node_embedding": {"input_dim": 95, "output_dim": 64},
"make_distance": True,
"expand_distance": True,
"interaction_args": {"units": 128, "use_bias": True,
"activation": "kgcnn>shifted_softplus", "cfconv_pool": "scatter_sum"},
"node_pooling_args": {"pooling_method": "sum"},
"depth": 4,
"gauss_args": {"bins": 20, "distance": 4, "offset": 0.0, "sigma": 0.4},
"verbose": 10,
"last_mlp": {"use_bias": [True, True], "units": [128, 64],
"activation": ["kgcnn>shifted_softplus", "kgcnn>shifted_softplus"]},
"output_embedding": "graph",
"output_to_tensor": None, # deprecated
"use_output_mlp": True,
"output_tensor_type": "padded",
"output_scaling": None,
"output_mlp": {"use_bias": [True, True], "units": [64, 1],
"activation": ["kgcnn>shifted_softplus", "linear"]}
}
[docs]@update_model_kwargs(model_default, update_recursive=0, deprecated=["input_embedding", "output_to_tensor"])
def make_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_node_embedding: dict = None,
make_distance: bool = None,
expand_distance: bool = None,
gauss_args: dict = None,
interaction_args: dict = None,
node_pooling_args: dict = None,
depth: int = None,
name: str = None,
verbose: int = None, # noqa
last_mlp: dict = None,
output_embedding: str = None,
use_output_mlp: bool = None,
output_to_tensor: bool = None, # noqa
output_mlp: dict = None,
output_tensor_type: str = None,
output_scaling: dict = None
):
r"""Make `SchNet <https://arxiv.org/abs/1706.08566>`__ graph network via functional API.
Default parameters can be found in :obj:`kgcnn.literature.Schnet.model_default` .
**Model inputs**:
Model uses the list template of inputs and standard output template.
The supported inputs are :obj:`[nodes, coordinates, edge_indices, ...]` with `make_distance` and
with '...' indicating mask or ID tensors following the template below.
Note that you could also supply edge features with `make_distance` to False, which would make the input
:obj:`[nodes, edges, edge_indices, ...]` .
%s
**Model outputs**:
The standard output template:
%s
Args:
inputs (list): List of dictionaries unpacked in :obj:`Input`. Order must match model definition.
input_tensor_type (str): Input type of graph tensor. Default is "padded".
cast_disjoint_kwargs (dict): Dictionary of arguments for casting layer.
input_embedding (dict): Deprecated in favour of input_node_embedding etc.
input_node_embedding (dict): Dictionary of embedding arguments for nodes unpacked in :obj:`Embedding` layers.
make_distance (bool): Whether input is distance or coordinates at in place of edges.
expand_distance (bool): If the edge input are actual edges or node coordinates instead that are expanded to
form edges with a gauss distance basis given edge indices. Expansion uses `gauss_args`.
gauss_args (dict): Dictionary of layer arguments unpacked in :obj:`GaussBasisLayer` layer.
depth (int): Number of graph embedding units or depth of the network.
interaction_args (dict): Dictionary of layer arguments unpacked in final :obj:`SchNetInteraction` layers.
node_pooling_args (dict): Dictionary of layer arguments unpacked in :obj:`PoolingNodes` layers.
verbose (int): Level of verbosity.
name (str): Name of the model.
last_mlp (dict): Dictionary of layer arguments unpacked in last :obj:`MLP` layer before output or pooling.
output_embedding (str): Main embedding task for graph network. Either "node", "edge" or "graph".
use_output_mlp (bool): Whether to use the final output MLP. Possibility to skip final MLP.
output_to_tensor (bool): Deprecated in favour of `output_tensor_type` .
output_mlp (dict): Dictionary of layer arguments unpacked in the final classification :obj:`MLP` layer block.
Defines number of model outputs and activation.
output_scaling (dict): Dictionary of layer arguments unpacked in scaling layers. Default is None.
output_tensor_type (str): Output type of graph tensors such as nodes or edges. Default is "padded".
Returns:
:obj:`keras.models.Model`
"""
# Make input
model_inputs = [Input(**x) for x in inputs]
disjoint_inputs = template_cast_list_input(
model_inputs, input_tensor_type=input_tensor_type,
cast_disjoint_kwargs=cast_disjoint_kwargs,
mask_assignment=[0, 0 if make_distance else 1, 1],
index_assignment=[None, None, 0]
)
n, x, disjoint_indices, batch_id_node, batch_id_edge, node_id, edge_id, count_nodes, count_edges = disjoint_inputs
out = model_disjoint(
[n, x, disjoint_indices, batch_id_node, count_nodes],
use_node_embedding=("int" in inputs[0]['dtype']) if input_node_embedding is not None else False,
input_node_embedding=input_node_embedding,
make_distance=make_distance, expand_distance=expand_distance, gauss_args=gauss_args,
interaction_args=interaction_args, node_pooling_args=node_pooling_args, depth=depth,
last_mlp=last_mlp, output_embedding=output_embedding, use_output_mlp=use_output_mlp,
output_mlp=output_mlp)
if output_scaling is not None:
scaler = get_scaler(output_scaling["name"])(**output_scaling)
if scaler.extensive:
# Node information must be numbers, or we need an additional input.
out = scaler([out, n, batch_id_node])
else:
out = scaler(out)
# Output embedding choice
out = template_cast_output(
[out, batch_id_node, batch_id_edge, node_id, edge_id, count_nodes, count_edges],
output_embedding=output_embedding, output_tensor_type=output_tensor_type,
input_tensor_type=input_tensor_type, cast_disjoint_kwargs=cast_disjoint_kwargs,
)
model = ks.models.Model(inputs=model_inputs, outputs=out, name=name)
model.__kgcnn_model_version__ = __model_version__
if output_scaling is not None:
def set_scale(*args, **kwargs):
scaler.set_scale(*args, **kwargs)
setattr(model, "set_scale", set_scale)
return model
make_model.__doc__ = make_model.__doc__ % (template_cast_list_input_docs, template_cast_output_docs)
model_crystal_default = {
"name": "Schnet",
"inputs": [
{"shape": (None,), "name": "node_number", "dtype": "int64"},
{"shape": (None, 3), "name": "node_coordinates", "dtype": "float32"},
{"shape": (None, 2), "name": "edge_indices", "dtype": "int64"},
{"shape": (None, 3), "name": "edge_image", "dtype": "int64"},
{"shape": (3, 3), "name": "graph_lattice", "dtype": "float32"},
{"shape": (), "name": "total_nodes", "dtype": "int64"},
{"shape": (), "name": "total_edges", "dtype": "int64"}
],
"input_tensor_type": "padded",
"input_embedding": None, # deprecated
"cast_disjoint_kwargs": {},
"input_node_embedding": {"input_dim": 95, "output_dim": 64},
"make_distance": True, "expand_distance": True,
"interaction_args": {"units": 128, "use_bias": True, "activation": "kgcnn>shifted_softplus", "cfconv_pool": "sum"},
"node_pooling_args": {"pooling_method": "sum"},
"depth": 4,
"gauss_args": {"bins": 20, "distance": 4, "offset": 0.0, "sigma": 0.4},
"verbose": 10,
"last_mlp": {"use_bias": [True, True], "units": [128, 64],
"activation": ["kgcnn>shifted_softplus", "kgcnn>shifted_softplus"]},
"output_embedding": "graph",
"output_to_tensor": None, # deprecated
"use_output_mlp": True,
"output_scaling": None,
"output_tensor_type": "padded",
"output_mlp": {"use_bias": [True, True], "units": [64, 1],
"activation": ["kgcnn>shifted_softplus", "linear"]}
}
[docs]@update_model_kwargs(model_crystal_default, update_recursive=0, deprecated=["input_embedding", "output_to_tensor"])
def make_crystal_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_node_embedding: dict = None,
make_distance: bool = None,
expand_distance: bool = None,
gauss_args: dict = None,
interaction_args: dict = None,
node_pooling_args: dict = None,
depth: int = None,
name: str = None,
verbose: int = None, # noqa
last_mlp: dict = None,
output_embedding: str = None,
use_output_mlp: bool = None,
output_to_tensor: bool = None, # noqa
output_mlp: dict = None,
output_scaling: dict = None,
output_tensor_type: str = None,
):
r"""Make `SchNet <https://arxiv.org/abs/1706.08566>`__ graph network via functional API.
Default parameters can be found in :obj:`kgcnn.literature.Schnet.model_crystal_default`.
**Model inputs**:
Model uses the list template of inputs and standard output template.
The supported inputs are :obj:`[nodes, coordinates, edge_indices, image_translation, lattice, ...]`
with '...' indicating mask or ID tensors following the template below.
%s
**Model outputs**:
The standard output template:
%s
Args:
inputs (list): List of dictionaries unpacked in :obj:`Input`. Order must match model definition.
input_tensor_type (str): Input type of graph tensor. Default is "padded".
cast_disjoint_kwargs (dict): Dictionary of arguments for casting layer.
input_embedding (dict): Deprecated in favour of input_node_embedding etc.
input_node_embedding (dict): Dictionary of embedding arguments for nodes unpacked in :obj:`Embedding` layers.
make_distance (bool): Whether input is distance or coordinates at in place of edges.
expand_distance (bool): If the edge input are actual edges or node coordinates instead that are expanded to
form edges with a gauss distance basis given edge indices. Expansion uses `gauss_args`.
gauss_args (dict): Dictionary of layer arguments unpacked in :obj:`GaussBasisLayer` layer.
depth (int): Number of graph embedding units or depth of the network.
interaction_args (dict): Dictionary of layer arguments unpacked in final :obj:`SchNetInteraction` layers.
node_pooling_args (dict): Dictionary of layer arguments unpacked in :obj:`PoolingNodes` layers.
verbose (int): Level of verbosity.
name (str): Name of the model.
last_mlp (dict): Dictionary of layer arguments unpacked in last :obj:`MLP` layer before output or pooling.
output_embedding (str): Main embedding task for graph network. Either "node", "edge" or "graph".
use_output_mlp (bool): Whether to use the final output MLP. Possibility to skip final MLP.
output_to_tensor (bool): Deprecated in favour of `output_tensor_type` .
output_mlp (dict): Dictionary of layer arguments unpacked in the final classification :obj:`MLP` layer block.
Defines number of model outputs and activation.
output_scaling (dict): Dictionary of layer arguments unpacked in scaling layers. Default is None.
output_tensor_type (str): Output type of graph tensors such as nodes or edges. Default is "padded".
Returns:
:obj:`keras.models.Model`
"""
# Make input
model_inputs = [Input(**x) for x in inputs]
disjoint_inputs = template_cast_list_input(
model_inputs, input_tensor_type=input_tensor_type,
cast_disjoint_kwargs=cast_disjoint_kwargs,
mask_assignment=[0, 0 if make_distance else 1, 1, 1, None],
index_assignment=[None, None, 0, None, None]
)
n, x, djx, img, lattice, batch_id_node, batch_id_edge, node_id, edge_id, count_nodes, count_edges = disjoint_inputs
# Wrapp disjoint model
out = model_disjoint_crystal(
[n, x, djx, img, lattice, batch_id_node, batch_id_edge, count_nodes],
use_node_embedding=("int" in inputs[0]['dtype']) if input_node_embedding is not None else False,
input_node_embedding=input_node_embedding,
make_distance=make_distance, expand_distance=expand_distance, gauss_args=gauss_args,
interaction_args=interaction_args, node_pooling_args=node_pooling_args, depth=depth, last_mlp=last_mlp,
output_embedding=output_embedding, use_output_mlp=use_output_mlp, output_mlp=output_mlp
)
if output_scaling is not None:
scaler = get_scaler(output_scaling["name"])(**output_scaling)
if scaler.extensive:
# Node information must be numbers, or we need an additional input.
out = scaler([out, n, batch_id_node])
else:
out = scaler(out)
# Output embedding choice
out = template_cast_output(
[out, batch_id_node, batch_id_edge, node_id, edge_id, count_nodes, count_edges],
output_embedding=output_embedding, output_tensor_type=output_tensor_type,
input_tensor_type=input_tensor_type, cast_disjoint_kwargs=cast_disjoint_kwargs,
)
model = ks.models.Model(inputs=model_inputs, outputs=out, name=name)
model.__kgcnn_model_version__ = __model_version__
if output_scaling is not None:
def set_scale(*args, **kwargs):
scaler.set_scale(*args, **kwargs)
setattr(model, "set_scale", set_scale)
return model
make_crystal_model.__doc__ = make_crystal_model.__doc__ % (template_cast_list_input_docs, template_cast_output_docs)