import keras as ks
from kgcnn.layers.scale import get as get_scaler
from ._model import model_disjoint
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 'HamNet' is not supported." % backend_to_use())
# Implementation of HamNet in `keras` from paper:
# HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks
# by Ziyao Li, Shuwen Yang, Guojie Song, Lingsheng Cai
# Link to paper: https://arxiv.org/abs/2105.03688
# Original implementation: https://github.com/PKUterran/HamNet
# Later implementation: https://github.com/PKUterran/MoleculeClub
# Note: the 2. implementation is cleaner than the original code and has been used as template.
model_default = {
"name": "HamNet",
"inputs": [
{'shape': (None,), 'name': "node_number", 'dtype': 'int64'},
{'shape': (None, 3), 'name': "node_coordinates", 'dtype': 'float32'},
{'shape': (None, 64), 'name': "edge_attributes", '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},
"input_edge_embedding": {"input_dim": 5, "output_dim": 64},
"message_kwargs": {"units": 128, "units_edge": 128},
"fingerprint_kwargs": {"units": 128, "units_attend": 128, "depth": 2},
"gru_kwargs": {"units": 128},
"verbose": 10,
"depth": 1,
"union_type_node": "gru",
"union_type_edge": "None",
"given_coordinates": True,
"output_embedding": "graph",
"output_tensor_type": "padded",
"output_to_tensor": None, # deprecated
'output_mlp': {"use_bias": [True, True, False], "units": [25, 10, 1],
"activation": ['relu', 'relu', 'linear']},
"output_scaling": None
}
[docs]@update_model_kwargs(model_default, update_recursive=0, deprecated=["input_embedding", "output_to_tensor"])
def make_model(name: str = None,
inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
verbose: int = None, # noqa
message_kwargs: dict = None,
gru_kwargs: dict = None,
fingerprint_kwargs: dict = None,
union_type_node: str = None,
union_type_edge: str = None,
given_coordinates: bool = None,
depth: int = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_mlp: dict = None,
output_tensor_type: str = None,
output_scaling: dict = None
):
r"""Make `HamNet <https://arxiv.org/abs/2105.03688>`__ graph model via functional API.
Default parameters can be found in :obj:`kgcnn.literature.HamNet.model_default` .
.. note::
At the moment only the Fingerprint Generator for graph embeddings is implemented and coordinates must
be provided as model input.
**Model inputs**:
Model uses the list template of inputs and standard output template.
The supported inputs are :obj:`[nodes, coordinates, edges, edge_indices, ...]` with `given_coordinates` and
with '...' indicating mask or ID tensors following the template below.
%s
**Model outputs**:
The standard output template:
%s
Args:
name (str): Name of the model.
inputs (list): List of dictionaries unpacked in :obj:`tf.keras.layers.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.
input_edge_embedding (dict): Dictionary of embedding arguments for edges unpacked in :obj:`Embedding` layers.
verbose (int): Level of verbosity. For logging and printing.
message_kwargs (dict): Dictionary of layer arguments unpacked in message passing layer for node updates.
gru_kwargs (dict): Dictionary of layer arguments unpacked in gated recurrent unit update layer.
fingerprint_kwargs (dict): Dictionary of layer arguments unpacked in :obj:`HamNetFingerprintGenerator` layer.
given_coordinates (bool): Whether coordinates are provided as model input, or are computed by the Model.
union_type_edge (str): Union type of edge updates. Choose "gru", "naive" or "None".
union_type_node (str): Union type of node updates. Choose "gru", "naive" or "None".
depth (int): Depth or number of (message passing) layers of the model.
output_embedding (str): Main embedding task for graph network. Either "node", "edge" or "graph".
output_to_tensor (bool): Whether to cast model output to :obj:`tf.Tensor`.
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]
di_inputs = template_cast_list_input(
model_inputs,
input_tensor_type=input_tensor_type,
cast_disjoint_kwargs=cast_disjoint_kwargs,
mask_assignment=[0, 0, 1, 1],
index_assignment=[None, None, None, 0]
)
n, x, ed, disjoint_indices, batch_id_node, batch_id_edge, node_id, edge_id, count_nodes, count_edges = di_inputs
# Wrapping disjoint model.
out = model_disjoint(
[n, x, ed, disjoint_indices, batch_id_node, count_nodes],
use_node_embedding=("int" in inputs[0]['dtype']) if input_node_embedding is not None else False,
use_edge_embedding=("int" in inputs[2]['dtype']) if input_edge_embedding is not None else False,
input_node_embedding=input_node_embedding,
input_edge_embedding=input_edge_embedding,
given_coordinates=given_coordinates,
gru_kwargs=gru_kwargs,
message_kwargs=message_kwargs,
fingerprint_kwargs=fingerprint_kwargs,
output_embedding=output_embedding,
output_mlp=output_mlp,
union_type_edge=union_type_edge,
union_type_node=union_type_node,
depth=depth
)
if output_scaling is not None:
scaler = get_scaler(output_scaling["name"])(**output_scaling)
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)