def __init__(
self,
filepath: str = './callback/val_mae_{epoch:05d}_{val_mae:.6f}.hdf5',
monitor: str = 'val_mae',
verbose: int = 0,
save_best_only: bool = True,
save_weights_only: bool = False,
val_gen: Iterable = None,
steps_per_val: int = None,
target_scaler: Scaler = None,
period: int = 1,
mode: str = 'auto'):
super().__init__()
if val_gen is None:
raise ValueError('No validation data is provided!')
self.verbose = verbose
if self.verbose > 0:
logging.basicConfig(level=logging.INFO)
self.filepath = filepath
self.save_best_only = save_best_only
self.save_weights_only = save_weights_only
self.period = period
self.epochs_since_last_save = 0
self.val_gen = val_gen
self.steps_per_val = steps_per_val
self.target_scaler = target_scaler
if self.target_scaler is None:
self.target_scaler = DummyScaler()
if monitor == 'val_mae':
self.metric = mae
self.monitor = 'val_mae'
elif monitor == 'val_acc':
self.metric = accuracy
self.filepath = self.filepath.replace('val_mae', 'val_acc')
self.monitor = 'val_acc'
if mode == 'min':
self.monitor_op = np.less
self.best = np.Inf
elif mode == 'max':
self.monitor_op = np.greater
self.best = -np.Inf
else:
if 'acc' in self.monitor or self.monitor.startswith('fmeasure'):
self.monitor_op = np.greater
self.best = -np.Inf
else:
self.monitor_op = np.less
self.best = np.Inf
def __init__(self,
model,
graph_converter,
target_scaler=DummyScaler(),
metadata=None,
**kwargs):
self.model = model
self.graph_converter = graph_converter
self.target_scaler = target_scaler
self.metadata = metadata or {}
def __init__(self,
train_gen,
steps_per_train=None,
val_gen=None,
steps_per_val=None,
y_scaler=None,
n_every=5,
val_names=None,
val_units=None,
is_pa=False):
super().__init__()
self.train_gen = train_gen
self.val_gen = val_gen
self.steps_per_train = steps_per_train
self.steps_per_val = steps_per_val
self.yscaler = y_scaler
self.epochs = []
self.total_epoch = 0
self.n_every = n_every
self.val_names = val_names
self.val_units = val_units
self.is_pa = is_pa
if self.yscaler is None:
self.yscaler = DummyScaler()
def __init__(self,
train_gen: Iterable,
steps_per_train: int = None,
val_gen: Iterable = None,
steps_per_val: int = None,
y_scaler: Scaler = None,
n_every: int = 5,
val_names: List[str] = None,
val_units: List[str] = None,
is_pa: bool = False):
super().__init__()
self.train_gen = train_gen
self.val_gen = val_gen
self.steps_per_train = steps_per_train
self.steps_per_val = steps_per_val
self.yscaler = y_scaler
self.epochs = []
self.total_epoch = 0
self.n_every = n_every
self.val_names = val_names
self.val_units = val_units
self.is_pa = is_pa
if self.yscaler is None:
self.yscaler = DummyScaler()
def __init__(self,
model: Model,
graph_converter: StructureGraph,
target_scaler: Scaler = DummyScaler(),
metadata: Dict = None,
**kwargs):
"""
Args:
model: (keras model)
graph_converter: (object) a object that turns a structure to a graph,
check `megnet.data.crystal`
target_scaler: (object) a scaler object for converting targets, check
`megnet.utils.preprocessing`
metadata: (dict) An optional dict of metadata associated with the model.
Recommended to incorporate some basic information such as units,
MAE performance, etc.
"""
self.model = model
self.graph_converter = graph_converter
self.target_scaler = target_scaler
self.metadata = metadata or {}
def __init__(self,
nfeat_edge: int = None,
nfeat_global: int = None,
nfeat_node: int = None,
nblocks: int = 3,
lr: float = 1e-3,
n1: int = 64,
n2: int = 32,
n3: int = 16,
nvocal: int = 95,
embedding_dim: int = 16,
nbvocal: int = None,
bond_embedding_dim: int = None,
ngvocal: int = None,
global_embedding_dim: int = None,
npass: int = 3,
ntarget: int = 1,
act: Callable = softplus2,
is_classification: bool = False,
loss: str = "mse",
metrics: List[str] = None,
l2_coef: float = None,
dropout: float = None,
graph_converter: StructureGraph = None,
target_scaler: Scaler = DummyScaler(),
optimizer_kwargs: Dict = None,
dropout_on_predict: bool = False):
"""
Args:
nfeat_edge: (int) number of bond features
nfeat_global: (int) number of state features
nfeat_node: (int) number of atom features
nblocks: (int) number of MEGNetLayer blocks
lr: (float) learning rate
n1: (int) number of hidden units in layer 1 in MEGNetLayer
n2: (int) number of hidden units in layer 2 in MEGNetLayer
n3: (int) number of hidden units in layer 3 in MEGNetLayer
nvocal: (int) number of total element
embedding_dim: (int) number of embedding dimension
nbvocal: (int) number of bond types if bond attributes are types
bond_embedding_dim: (int) number of bond embedding dimension
ngvocal: (int) number of global types if global attributes are types
global_embedding_dim: (int) number of global embedding dimension
npass: (int) number of recurrent steps in Set2Set layer
ntarget: (int) number of output targets
act: (object) activation function
l2_coef: (float or None) l2 regularization parameter
is_classification: (bool) whether it is a classification task
loss: (object or str) loss function
metrics: (list or dict) List or dictionary of Keras metrics to be evaluated by the model during training
and testing
dropout: (float) dropout rate
graph_converter: (object) object that exposes a "convert" method for structure to graph conversion
target_scaler: (object) object that exposes a "transform" and "inverse_transform" methods for transforming
the target values
optimizer_kwargs (dict): extra keywords for optimizer, for example clipnorm and clipvalue
"""
# Build the MEG Model
model = make_megnet_model(nfeat_edge=nfeat_edge,
nfeat_global=nfeat_global,
nfeat_node=nfeat_node,
nblocks=nblocks,
n1=n1,
n2=n2,
n3=n3,
nvocal=nvocal,
embedding_dim=embedding_dim,
nbvocal=nbvocal,
bond_embedding_dim=bond_embedding_dim,
ngvocal=ngvocal,
global_embedding_dim=global_embedding_dim,
npass=npass,
ntarget=ntarget,
act=act,
is_classification=is_classification,
l2_coef=l2_coef,
dropout=dropout,
dropout_on_predict=dropout_on_predict)
# Compile the model with the optimizer
loss = 'binary_crossentropy' if is_classification else loss
opt_params = {'lr': lr}
if optimizer_kwargs is not None:
opt_params.update(optimizer_kwargs)
model.compile(Adam(**opt_params), loss, metrics=metrics)
if graph_converter is None:
graph_converter = CrystalGraph(cutoff=4,
bond_converter=GaussianDistance(
np.linspace(0, 5, 100), 0.5))
super().__init__(model=model,
target_scaler=target_scaler,
graph_converter=graph_converter)
def __init__(
self,
filepath: str = './callback/val_mae_{epoch:05d}_{val_mae:.6f}.hdf5',
monitor: str = 'val_mae',
verbose: int = 0,
save_best_only: bool = True,
save_weights_only: bool = False,
val_gen: Sequence = None,
steps_per_val: int = None,
target_scaler: Scaler = None,
period: int = 1,
mode: str = 'auto'):
"""
Args:
filepath (string): path to save the model file with format. For example
`weights.{epoch:02d}-{val_mae:.6f}.hdf5` will save the corresponding epoch and
val_mae in the filename
monitor (string): quantity to monitor, default to "val_mae"
verbose (int): 0 for no training log, 1 for only epoch-level log and 2 for batch-level log
save_best_only (bool): whether to save only the best model
save_weights_only (bool): whether to save the weights only excluding model structure
val_gen (generator): validation generator
steps_per_val (int): steps per epoch for validation generator
target_scaler (object): exposing inverse_transform method to scale the output
period (int): number of epoch interval for this callback
mode: (string) choose from "min", "max" or "auto"
"""
super().__init__()
if val_gen is None:
raise ValueError('No validation data is provided!')
self.verbose = verbose
if self.verbose > 0:
logging.basicConfig(level=logging.INFO)
self.filepath = filepath
self.save_best_only = save_best_only
self.save_weights_only = save_weights_only
self.period = period
self.epochs_since_last_save = 0
self.val_gen = val_gen
self.steps_per_val = steps_per_val or len(val_gen)
self.target_scaler = target_scaler or DummyScaler()
if monitor == 'val_mae':
self.metric = mae
self.monitor = 'val_mae'
elif monitor == 'val_acc':
self.metric = accuracy
self.filepath = self.filepath.replace('val_mae', 'val_acc')
self.monitor = 'val_acc'
if mode == 'min':
self.monitor_op = np.less
self.best = np.Inf
elif mode == 'max':
self.monitor_op = np.greater
self.best = -np.Inf
else:
if 'acc' in self.monitor or self.monitor.startswith('fmeasure'):
self.monitor_op = np.greater
self.best = -np.Inf
else:
self.monitor_op = np.less
self.best = np.Inf
def __init__(self,
nfeat_edge=None,
nfeat_global=None,
nfeat_node=None,
nblocks=3,
lr=1e-3,
n1=64,
n2=32,
n3=16,
nvocal=95,
embedding_dim=16,
nbvocal=None,
bond_embedding_dim=None,
ngvocal=None,
global_embedding_dim=None,
npass=3,
ntarget=1,
act=softplus2,
is_classification=False,
loss="mse",
metrics=None,
l2_coef=None,
dropout=None,
graph_converter=None,
target_scaler=DummyScaler(),
optimizer_kwargs=None,
dropout_on_predict=False):
# Build the MEG Model
model = make_megnet_model(nfeat_edge=nfeat_edge,
nfeat_global=nfeat_global,
nfeat_node=nfeat_node,
nblocks=nblocks,
n1=n1,
n2=n2,
n3=n3,
nvocal=nvocal,
embedding_dim=embedding_dim,
nbvocal=nbvocal,
bond_embedding_dim=bond_embedding_dim,
ngvocal=ngvocal,
global_embedding_dim=global_embedding_dim,
npass=npass,
ntarget=ntarget,
act=act,
is_classification=is_classification,
l2_coef=l2_coef,
dropout=dropout,
dropout_on_predict=dropout_on_predict)
# Compile the model with the optimizer
loss = 'binary_crossentropy' if is_classification else loss
opt_params = {'lr': lr}
if optimizer_kwargs is not None:
opt_params.update(optimizer_kwargs)
model.compile(Adam(**opt_params), loss, metrics=metrics)
if graph_converter is None:
graph_converter = CrystalGraph(cutoff=4,
bond_converter=GaussianDistance(
np.linspace(0, 5, 100), 0.5))
super().__init__(model=model,
target_scaler=target_scaler,
graph_converter=graph_converter)
class ModelCheckpointMAE(Callback):
"""
Save the best MAE model with target scaler
Args:
filepath (string): path to save the model file with format. For example
`weights.{epoch:02d}-{val_mae:.6f}.hdf5` will save the corresponding epoch and
val_mae in the filename
monitor (string): quantity to monitor, default to "val_mae"
verbose (int): 0 for no training log, 1 for only epoch-level log and 2 for batch-level log
save_best_only (bool): whether to save only the best model
save_weights_only (bool): whether to save the weights only excluding model structure
val_gen (generator): validation generator
steps_per_val (int): steps per epoch for validation generator
target_scaler (object): exposing inverse_transform method to scale the output
period (int): number of epoch interval for this callback
mode: (string) choose from "min", "max" or "auto"
"""
def __init__(
self,
filepath: str = './callback/val_mae_{epoch:05d}_{val_mae:.6f}.hdf5',
monitor: str = 'val_mae',
verbose: int = 0,
save_best_only: bool = True,
save_weights_only: bool = False,
val_gen: Iterable = None,
steps_per_val: int = None,
target_scaler: Scaler = None,
period: int = 1,
mode: str = 'auto'):
super().__init__()
if val_gen is None:
raise ValueError('No validation data is provided!')
self.verbose = verbose
if self.verbose > 0:
logging.basicConfig(level=logging.INFO)
self.filepath = filepath
self.save_best_only = save_best_only
self.save_weights_only = save_weights_only
self.period = period
self.epochs_since_last_save = 0
self.val_gen = val_gen
self.steps_per_val = steps_per_val
self.target_scaler = target_scaler
if self.target_scaler is None:
self.target_scaler = DummyScaler()
if monitor == 'val_mae':
self.metric = mae
self.monitor = 'val_mae'
elif monitor == 'val_acc':
self.metric = accuracy
self.filepath = self.filepath.replace('val_mae', 'val_acc')
self.monitor = 'val_acc'
if mode == 'min':
self.monitor_op = np.less
self.best = np.Inf
elif mode == 'max':
self.monitor_op = np.greater
self.best = -np.Inf
else:
if 'acc' in self.monitor or self.monitor.startswith('fmeasure'):
self.monitor_op = np.greater
self.best = -np.Inf
else:
self.monitor_op = np.less
self.best = np.Inf
def on_epoch_end(self, epoch: int, logs: Dict = None) -> None:
"""
Codes called by the callback at the end of epoch
Args:
epoch (int): epoch id
logs (dict): logs of training
Returns:
None
"""
self.epochs_since_last_save += 1
if self.epochs_since_last_save >= self.period:
self.epochs_since_last_save = 0
val_pred = []
val_y = []
for i in range(self.steps_per_val):
val_data = self.val_gen[i]
nb_atom = _count(np.array(val_data[0][-2]))
stop_training = self.model.stop_training # save stop_trainings state
pred_ = self.model.predict(val_data[0])
self.model.stop_training = stop_training
val_pred.append(
self.target_scaler.inverse_transform(
pred_[0, :, :], nb_atom[:, None]))
val_y.append(
self.target_scaler.inverse_transform(
val_data[1][0, :, :], nb_atom[:, None]))
current = self.metric(np.concatenate(val_y, axis=0),
np.concatenate(val_pred, axis=0))
filepath = self.filepath.format(**{
"epoch": epoch + 1,
self.monitor: current
})
if self.save_best_only:
if current is None:
warnings.warn(
'Can save best model only with %s available, '
'skipping.' % self.monitor, RuntimeWarning)
else:
if self.monitor_op(current, self.best):
logger.info(
'\nEpoch %05d: %s improved from %0.5f to %0.5f,'
' saving model to %s' %
(epoch + 1, self.monitor, self.best, current,
filepath))
self.best = current
if self.save_weights_only:
self.model.save_weights(filepath, overwrite=True)
else:
self.model.save(filepath, overwrite=True)
else:
if self.verbose > 0:
logger.info(
'\nEpoch %05d: %s did not improve from %0.5f' %
(epoch + 1, self.monitor, self.best))
else:
logger.info('\nEpoch %05d: saving model to %s' %
(epoch + 1, filepath))
if self.save_weights_only:
self.model.save_weights(filepath, overwrite=True)
else:
self.model.save(filepath, overwrite=True)
class GeneratorLog(Callback):
"""
This callback logger.info out the MAE for train_generator and validation_generator every n_every steps.
The default keras training log does not contain method to rescale the results, thus is not physically
intuitive.
Args:
train_gen: (generator), yield (x, y) pairs for training
steps_per_train: (int) number of generator steps per training epoch
val_gen: (generator), yield (x, y) pairs for validation.
steps_per_val: (int) number of generator steps per epoch for validation data
y_scaler: (object) y_scaler.inverse_transform is used to convert the predicted values to its original scale
n_every: (int) epoch interval for showing the log
val_names: (list of string) variable names
val_units: (list of string) variable units
is_pa: (bool) whether it is a per-atom quantity
"""
def __init__(self,
train_gen,
steps_per_train=None,
val_gen=None,
steps_per_val=None,
y_scaler=None,
n_every=5,
val_names=None,
val_units=None,
is_pa=False):
super().__init__()
self.train_gen = train_gen
self.val_gen = val_gen
self.steps_per_train = steps_per_train
self.steps_per_val = steps_per_val
self.yscaler = y_scaler
self.epochs = []
self.total_epoch = 0
self.n_every = n_every
self.val_names = val_names
self.val_units = val_units
self.is_pa = is_pa
if self.yscaler is None:
self.yscaler = DummyScaler()
def on_epoch_end(self, epoch, logs=None):
"""
Standard keras callback interface, executed at the end of epoch
"""
self.total_epoch += 1
if self.total_epoch % self.n_every == 0:
train_pred = []
train_y = []
for i in range(self.steps_per_train):
train_data = self.train_gen[i]
nb_atom = _count(np.array(train_data[0][-2]))
if not self.is_pa:
nb_atom = np.ones_like(nb_atom)
pred_ = self.model.predict(train_data[0])
train_pred.append(
self.yscaler.inverse_transform(pred_[0, :, :]) *
nb_atom[:, None])
train_y.append(
self.yscaler.inverse_transform(train_data[1][0, :, :]) *
nb_atom[:, None])
train_mae = np.mean(np.abs(
np.concatenate(train_pred, axis=0) -
np.concatenate(train_y, axis=0)),
axis=0)
logger.info("Train MAE")
_print_mae(self.val_names, train_mae, self.val_units)
val_pred = []
val_y = []
for i in range(self.steps_per_val):
val_data = self.val_gen[i]
nb_atom = _count(np.array(val_data[0][-2]))
if not self.is_pa:
nb_atom = np.ones_like(nb_atom)
pred_ = self.model.predict(val_data[0])
val_pred.append(
self.yscaler.inverse_transform(pred_[0, :, :]) *
nb_atom[:, None])
val_y.append(
self.yscaler.inverse_transform(val_data[1][0, :, :]) *
nb_atom[:, None])
val_mae = np.mean(np.abs(
np.concatenate(val_pred, axis=0) -
np.concatenate(val_y, axis=0)),
axis=0)
logger.info("Test MAE")
_print_mae(self.val_names, val_mae, self.val_units)
self.model.history.history.setdefault("train_mae",
[]).append(train_mae)
self.model.history.history.setdefault("val_mae",
[]).append(val_mae)
