def __init__(self, in_features: int, out_features: int, bias: bool, init: str,
activation: str, norm: Optional[str]) -> None:
super(QLayerBlock, self).__init__()
assert norm in [None, "naive-batch-norm", "q-batch-norm"]
self.in_features = in_features
self.out_features = out_features
self.bias = bias
self.init = init
self.activation_str = activation
self.activation = get_functional_activation(activation)
self.norm = QuaternionNorm(num_features=out_features, type=norm) if norm is not None else None
self.affine = QLinear(in_features=in_features, out_features=out_features, bias=bias, init=init)
self.reset_parameters()
def __init__(self, in_features: int, out_features: int, bias: bool = True,
activation: str = "relu", norm: Union[None, str] = None,
init: str = "orthogonal", factor: float = 1, **kwargs) -> None:
super(QMLP, self).__init__()
self.in_features = in_features
self.out_features = out_features
self.bias = bias
self.activation_str = activation
self.qlinear1 = QLinear(in_features=in_features, out_features=int(factor*out_features),
bias=bias, init=init)
self.qlinear2 = QLinear(in_features=int(factor*out_features), out_features=out_features,
bias=bias, init=init)
self.activation = get_functional_activation(activation)
self.norm_type = norm
self.factor = factor
self.init_type = init
if norm in ["naive-batch-norm", "q-batch-norm"]:
self.norm_flag = True
self.norm = QuaternionNorm(num_features=int(factor*out_features), type=norm, **kwargs)
else:
self.norm_flag = False
self.reset_parameters()
def __init__(self,
in_features: int,
hidden_layers: list,
out_features: int,
activation: str,
bias: bool,
norm: str,
init: str,
dropout: Union[float, list],
same_dropout: bool = False,
real_trafo: str = "linear") -> None:
super(QuaternionDownstreamNet, self).__init__()
self.in_features = in_features
self.out_features = out_features
self.hidden_layers = hidden_layers
self.activation_str = activation
self.activation_func = get_functional_activation(activation)
self.init = init
self.bias = bias
self.dropout = [dropout] * len(hidden_layers) if isinstance(
dropout, float) else dropout
assert len(self.dropout) == len(self.hidden_layers), "dropout list must be of the same size " \
"as number of hidden layer"
self.norm_type = norm
self.same_dropout = same_dropout
# affine linear layers
# input -> first hidden layer
self.affine = [
QLinear(in_features, self.hidden_layers[0], bias=bias, init=init)
]
# hidden layers
self.affine += [
QLinear(self.hidden_layers[i],
self.hidden_layers[i + 1],
bias=bias,
init=init) for i in range(len(self.hidden_layers) - 1)
]
# output layer
self.affine += [
QLinear(self.hidden_layers[-1],
self.out_features,
init=init,
bias=bias)
]
self.affine = nn.ModuleList(self.affine)
# transform the output quaternionic vector to real vector with Real_Transformer module
self.real_trafo_type = real_trafo
self.real_trafo = RealTransformer(type=self.real_trafo_type,
in_features=self.out_features,
bias=True)
# normalizations
self.norm_flag = False
if "norm" in self.norm_type:
norm_type = self.norm_type
self.norm = [
QuaternionNorm(num_features=dim, type=norm_type)
for dim in self.hidden_layers
]
self.norm = nn.ModuleList(self.norm)
self.norm_flag = True
self.reset_parameters()
def __init__(self,
atom_input_dims: Union[int, list] = ATOM_FEAT_DIMS,
atom_encoded_dim: int = 128,
bond_input_dims: Union[int, list] = BOND_FEAT_DIMS,
naive_encoder: bool = False,
init: str = "orthogonal",
same_dropout: bool = False,
mp_layers: list = [128, 196, 256],
bias: bool = True,
dropout_mpnn: list = [0.0, 0.0, 0.0],
norm_mp: Optional[str] = "naive-batch-norm",
add_self_loops: bool = True,
msg_aggr: str = "add",
node_aggr: str = "sum",
mlp: bool = False,
pooling: str = "softattention",
activation: str = "relu",
real_trafo: str = "linear",
downstream_layers: list = [256, 128],
target_dim: int = 1,
dropout_dn: Union[list, float] = [0.2, 0.1],
norm_dn: Optional[str] = "naive-batch-norm",
msg_encoder: str = "identity",
**kwargs) -> None:
super(QuaternionSkipConnectConcat, self).__init__()
assert activation.lower() in ["relu", "lrelu", "elu", "selu", "swish"]
assert len(dropout_mpnn) == len(mp_layers)
assert pooling in ["globalsum", "softattention"
], f"pooling variable '{pooling}' wrong."
assert norm_mp in ["None", None, "naive-batch-norm", "q-batch-norm"]
if msg_aggr == "sum": # for pytorch_geometrics MessagePassing class.
msg_aggr = "add"
self.msg_encoder_str = msg_encoder
# save input args as attributes
self.atom_input_dims = atom_input_dims
self.bond_input_dims = bond_input_dims
# one quaternion number consists of four components, so divide the feature dims by 4
atom_encoded_dim = atom_encoded_dim // 4
mp_layers = [dim // 4 for dim in mp_layers]
downstream_layers = [dim // 4 for dim in downstream_layers]
self.atom_encoded_dim = atom_encoded_dim
self.naive_encoder = naive_encoder
self.init = init
self.same_dropout = same_dropout
self.mp_layers = mp_layers
self.bias = bias
self.dropout_mpnn = dropout_mpnn
self.norm_mp = norm_mp
self.add_self_loops = add_self_loops
self.msg_aggr_type = msg_aggr
self.node_aggr_type = node_aggr
self.mlp_mp = mlp
self.pooling_type = pooling
self.activation_str = activation
self.real_trafo_type = real_trafo
self.downstream_layers = downstream_layers
self.target_dim = target_dim
self.dropout_dn = dropout_dn
self.norm_dn_type = norm_dn
# define other attributes needed for module
self.input_dim = atom_encoded_dim
self.f_act = get_functional_activation(self.activation_str)
# Quaternion MP layers
self.convs = [None] * len(mp_layers)
# batch normalization layers
self.norms = [None] * len(mp_layers)
dims = [atom_encoded_dim] + mp_layers
# atom-encoder
if not naive_encoder:
self.atomencoder = QuaternionEncoder(out_dim=atom_encoded_dim,
input_dims=atom_input_dims,
combine="sum")
else:
self.atomencoder = NaiveQuaternionEncoder(
out_dim=atom_encoded_dim,
input_dims=atom_input_dims,
combine="sum")
# bond-encoder
self.bondencoders = []
if not naive_encoder:
module = QuaternionEncoder
else:
module = NaiveQuaternionEncoder
for i in range(len(mp_layers)):
if i == 0:
out_dim = self.input_dim
else:
out_dim = self.mp_layers[i - 1] + self.input_dim
self.bondencoders.append(
module(input_dims=bond_input_dims,
out_dim=out_dim,
combine="sum"))
self.bondencoders = nn.ModuleList(self.bondencoders)
# prepare Quaternion MP layers and Norm if applicable
for i in range(len(mp_layers)):
if i == 0:
in_dim = self.input_dim
else:
in_dim = self.mp_layers[i - 1] + self.input_dim
out_dim = self.mp_layers[i]
self.convs[i] = QMessagePassing(in_features=in_dim,
out_features=out_dim,
bias=bias,
norm=norm_mp,
activation=activation,
init=init,
aggr=msg_aggr,
mlp=mlp,
same_dim=False,
add_self_loops=add_self_loops,
msg_encoder=msg_encoder,
**kwargs)
if norm_mp:
self.norms[i] = QuaternionNorm(num_features=out_dim,
type=norm_mp)
self.convs = nn.ModuleList(self.convs)
if norm_mp:
self.norms = nn.ModuleList(self.norms)
if pooling == "globalsum":
self.pooling = QuaternionGlobalSumPooling()
else:
self.pooling = QuaternionSoftAttentionPooling(
embed_dim=self.mp_layers[-1] + self.input_dim,
init=self.init,
bias=self.bias,
real_trafo=self.real_trafo_type)
# downstream network
self.downstream = QuaternionDownstreamNet(
in_features=self.mp_layers[-1] + self.input_dim,
hidden_layers=self.downstream_layers,
out_features=self.target_dim,
activation=self.activation_str,
bias=self.bias,
norm=self.norm_dn_type,
init=self.init,
dropout=self.dropout_dn,
same_dropout=self.same_dropout,
real_trafo=self.real_trafo_type)
self.reset_parameters()