def build (self,
learning_rate,
natoms,
model_dict,
label_dict,
suffix):
coord = model_dict['coord']
energy = model_dict['energy']
atom_ener = model_dict['atom_ener']
nframes = tf.shape(atom_ener)[0]
natoms = tf.shape(atom_ener)[1]
# build energy dipole
atom_ener0 = atom_ener - tf.reshape(tf.tile(tf.reshape(energy/global_cvt_2_ener_float(natoms), [-1, 1]), [1, natoms]), [nframes, natoms])
coord = tf.reshape(coord, [nframes, natoms, 3])
atom_ener0 = tf.reshape(atom_ener0, [nframes, 1, natoms])
ener_dipole = tf.matmul(atom_ener0, coord)
ener_dipole = tf.reshape(ener_dipole, [nframes, 3])
energy_hat = label_dict['energy']
ener_dipole_hat = label_dict['energy_dipole']
find_energy = label_dict['find_energy']
find_ener_dipole = label_dict['find_energy_dipole']
l2_ener_loss = tf.reduce_mean( tf.square(energy - energy_hat), name='l2_'+suffix)
ener_dipole_reshape = tf.reshape(ener_dipole, [-1])
ener_dipole_hat_reshape = tf.reshape(ener_dipole_hat, [-1])
l2_ener_dipole_loss = tf.reduce_mean( tf.square(ener_dipole_reshape - ener_dipole_hat_reshape), name='l2_'+suffix)
# atom_norm_ener = 1./ global_cvt_2_ener_float(natoms[0])
atom_norm_ener = 1./ global_cvt_2_ener_float(natoms)
pref_e = global_cvt_2_ener_float(find_energy * (self.limit_pref_e + (self.start_pref_e - self.limit_pref_e) * learning_rate / self.starter_learning_rate) )
pref_ed = global_cvt_2_tf_float(find_ener_dipole * (self.limit_pref_ed + (self.start_pref_ed - self.limit_pref_ed) * learning_rate / self.starter_learning_rate) )
l2_loss = 0
more_loss = {}
l2_loss += atom_norm_ener * (pref_e * l2_ener_loss)
l2_loss += global_cvt_2_ener_float(pref_ed * l2_ener_dipole_loss)
more_loss['l2_ener_loss'] = l2_ener_loss
more_loss['l2_ener_dipole_loss'] = l2_ener_dipole_loss
self.l2_loss_summary = tf.summary.scalar('l2_loss', tf.sqrt(l2_loss))
self.l2_loss_ener_summary = tf.summary.scalar('l2_ener_loss', tf.sqrt(l2_ener_loss) / global_cvt_2_tf_float(natoms[0]))
self.l2_ener_dipole_loss_summary = tf.summary.scalar('l2_ener_dipole_loss', tf.sqrt(l2_ener_dipole_loss))
self.l2_l = l2_loss
self.l2_more = more_loss
return l2_loss, more_loss
def variable_summaries(var: tf.Variable, name: str):
"""Attach a lot of summaries to a Tensor (for TensorBoard visualization).
Parameters
----------
var : tf.Variable
[description]
name : str
variable name
"""
with tf.name_scope(name):
mean = tf.reduce_mean(var)
tf.summary.scalar('mean', mean)
with tf.name_scope('stddev'):
stddev = tf.sqrt(tf.reduce_mean(tf.square(var - mean)))
tf.summary.scalar('stddev', stddev)
tf.summary.scalar('max', tf.reduce_max(var))
tf.summary.scalar('min', tf.reduce_min(var))
tf.summary.histogram('histogram', var)
def build(self, learning_rate, natoms, model_dict, label_dict, suffix):
polar_hat = label_dict[self.label_name]
atomic_polar_hat = label_dict["atomic_" + self.label_name]
polar = tf.reshape(model_dict[self.tensor_name], [-1])
find_global = label_dict['find_' + self.label_name]
find_atomic = label_dict['find_atomic_' + self.label_name]
# YHT: added for global / local dipole combination
l2_loss = global_cvt_2_tf_float(0.0)
more_loss = {
"local_loss": global_cvt_2_tf_float(0.0),
"global_loss": global_cvt_2_tf_float(0.0)
}
if self.local_weight > 0.0:
local_loss = global_cvt_2_tf_float(find_atomic) * tf.reduce_mean(
tf.square(self.scale * (polar - atomic_polar_hat)),
name='l2_' + suffix)
more_loss['local_loss'] = local_loss
l2_loss += self.local_weight * local_loss
self.l2_loss_local_summary = tf.summary.scalar(
'l2_local_loss', tf.sqrt(more_loss['local_loss']))
if self.global_weight > 0.0: # Need global loss
atoms = 0
if self.type_sel is not None:
for w in self.type_sel:
atoms += natoms[2 + w]
else:
atoms = natoms[0]
nframes = tf.shape(polar)[0] // self.tensor_size // atoms
# get global results
global_polar = tf.reshape(
tf.reduce_sum(tf.reshape(polar,
[nframes, -1, self.tensor_size]),
axis=1), [-1])
#if self.atomic: # If label is local, however
# global_polar_hat = tf.reshape(tf.reduce_sum(tf.reshape(
# polar_hat, [nframes, -1, self.tensor_size]), axis=1),[-1])
#else:
# global_polar_hat = polar_hat
global_loss = global_cvt_2_tf_float(find_global) * tf.reduce_mean(
tf.square(self.scale * (global_polar - polar_hat)),
name='l2_' + suffix)
more_loss['global_loss'] = global_loss
self.l2_loss_global_summary = tf.summary.scalar(
'l2_global_loss',
tf.sqrt(more_loss['global_loss']) /
global_cvt_2_tf_float(atoms))
# YWolfeee: should only consider atoms with dipole, i.e. atoms
# atom_norm = 1./ global_cvt_2_tf_float(natoms[0])
atom_norm = 1. / global_cvt_2_tf_float(atoms)
global_loss *= atom_norm
l2_loss += self.global_weight * global_loss
self.l2_more = more_loss
self.l2_l = l2_loss
self.l2_loss_summary = tf.summary.scalar('l2_loss', tf.sqrt(l2_loss))
return l2_loss, more_loss
def build (self,
learning_rate,
natoms,
model_dict,
label_dict,
suffix):
energy = model_dict['energy']
force = model_dict['force']
virial = model_dict['virial']
atom_ener = model_dict['atom_ener']
energy_hat = label_dict['energy']
force_hat = label_dict['force']
virial_hat = label_dict['virial']
atom_ener_hat = label_dict['atom_ener']
atom_pref = label_dict['atom_pref']
find_energy = label_dict['find_energy']
find_force = label_dict['find_force']
find_virial = label_dict['find_virial']
find_atom_ener = label_dict['find_atom_ener']
find_atom_pref = label_dict['find_atom_pref']
l2_ener_loss = tf.reduce_mean( tf.square(energy - energy_hat), name='l2_'+suffix)
force_reshape = tf.reshape (force, [-1])
force_hat_reshape = tf.reshape (force_hat, [-1])
atom_pref_reshape = tf.reshape (atom_pref, [-1])
diff_f = force_hat_reshape - force_reshape
if self.relative_f is not None:
force_hat_3 = tf.reshape(force_hat, [-1, 3])
norm_f = tf.reshape(tf.norm(force_hat_3, axis = 1), [-1, 1]) + self.relative_f
diff_f_3 = tf.reshape(diff_f, [-1, 3])
diff_f_3 = diff_f_3 / norm_f
diff_f = tf.reshape(diff_f_3, [-1])
l2_force_loss = tf.reduce_mean(tf.square(diff_f), name = "l2_force_" + suffix)
l2_pref_force_loss = tf.reduce_mean(tf.multiply(tf.square(diff_f), atom_pref_reshape), name = "l2_pref_force_" + suffix)
virial_reshape = tf.reshape (virial, [-1])
virial_hat_reshape = tf.reshape (virial_hat, [-1])
l2_virial_loss = tf.reduce_mean (tf.square(virial_hat_reshape - virial_reshape), name = "l2_virial_" + suffix)
atom_ener_reshape = tf.reshape (atom_ener, [-1])
atom_ener_hat_reshape = tf.reshape (atom_ener_hat, [-1])
l2_atom_ener_loss = tf.reduce_mean (tf.square(atom_ener_hat_reshape - atom_ener_reshape), name = "l2_atom_ener_" + suffix)
atom_norm = 1./ global_cvt_2_tf_float(natoms[0])
atom_norm_ener = 1./ global_cvt_2_ener_float(natoms[0])
pref_e = global_cvt_2_ener_float(find_energy * (self.limit_pref_e + (self.start_pref_e - self.limit_pref_e) * learning_rate / self.starter_learning_rate) )
pref_f = global_cvt_2_tf_float(find_force * (self.limit_pref_f + (self.start_pref_f - self.limit_pref_f) * learning_rate / self.starter_learning_rate) )
pref_v = global_cvt_2_tf_float(find_virial * (self.limit_pref_v + (self.start_pref_v - self.limit_pref_v) * learning_rate / self.starter_learning_rate) )
pref_ae= global_cvt_2_tf_float(find_atom_ener * (self.limit_pref_ae+ (self.start_pref_ae-self.limit_pref_ae) * learning_rate / self.starter_learning_rate) )
pref_pf= global_cvt_2_tf_float(find_atom_pref * (self.limit_pref_pf+ (self.start_pref_pf-self.limit_pref_pf) * learning_rate / self.starter_learning_rate) )
l2_loss = 0
more_loss = {}
if self.has_e :
l2_loss += atom_norm_ener * (pref_e * l2_ener_loss)
more_loss['l2_ener_loss'] = l2_ener_loss
if self.has_f :
l2_loss += global_cvt_2_ener_float(pref_f * l2_force_loss)
more_loss['l2_force_loss'] = l2_force_loss
if self.has_v :
l2_loss += global_cvt_2_ener_float(atom_norm * (pref_v * l2_virial_loss))
more_loss['l2_virial_loss'] = l2_virial_loss
if self.has_ae :
l2_loss += global_cvt_2_ener_float(pref_ae * l2_atom_ener_loss)
more_loss['l2_atom_ener_loss'] = l2_atom_ener_loss
if self.has_pf :
l2_loss += global_cvt_2_ener_float(pref_pf * l2_pref_force_loss)
more_loss['l2_pref_force_loss'] = l2_pref_force_loss
# only used when tensorboard was set as true
self.l2_loss_summary = tf.summary.scalar('l2_loss', tf.sqrt(l2_loss))
self.l2_loss_ener_summary = tf.summary.scalar('l2_ener_loss', global_cvt_2_tf_float(tf.sqrt(l2_ener_loss)) / global_cvt_2_tf_float(natoms[0]))
self.l2_loss_force_summary = tf.summary.scalar('l2_force_loss', tf.sqrt(l2_force_loss))
self.l2_loss_virial_summary = tf.summary.scalar('l2_virial_loss', tf.sqrt(l2_virial_loss) / global_cvt_2_tf_float(natoms[0]))
self.l2_l = l2_loss
self.l2_more = more_loss
return l2_loss, more_loss