def load_datasets(dataset_folder):
"""Download the pristine dataset and the dataset with 25% vacancies from Dataverse."""
train_set_name = 'pristine_dataset'
# the IDs to retrieve the data can be found at this page:
# https://dataverse.harvard.edu/api/datasets/export?exporter=dataverse_json&persistentId=doi%3A10.7910/DVN/ZDKBRF
url_dataset_info_pristine = "https://dataverse.harvard.edu/api/access/datafile/3238706?format=original"
url_x_pristine = "https://dataverse.harvard.edu/api/access/datafile/3238702?format=original"
url_y_pristine = "https://dataverse.harvard.edu/api/access/datafile/3238704?format=original"
path_to_x_pristine = os.path.join(dataset_folder,
train_set_name + '_x.pkl')
path_to_y_pristine = os.path.join(dataset_folder,
train_set_name + '_y.pkl')
path_to_summary_pristine = os.path.join(dataset_folder,
train_set_name + '_summary.json')
logger.info(
"Downloading dataset of pristine structures from the Harvard Dataverse in {}."
.format(dataset_folder))
logger.info("Size: ~500MB. This may take a few minutes.")
urllib.urlretrieve(url_x_pristine, path_to_x_pristine)
urllib.urlretrieve(url_y_pristine, path_to_y_pristine)
urllib.urlretrieve(url_dataset_info_pristine, path_to_summary_pristine)
test_set_name = 'vac25_dataset'
# the IDs to retrieve the data can be found at this page:
# https://dataverse.harvard.edu/api/datasets/export?exporter=dataverse_json&persistentId=doi%3A10.7910/DVN/ZDKBRF
url_dataset_info_vac25 = "https://dataverse.harvard.edu/api/access/datafile/3238706?format=original"
url_x_vac25 = "https://dataverse.harvard.edu/api/access/datafile/3238702?format=original"
# this is the same as the pristine labels because we assume that the defects we create do not change the class
url_y_vac25 = "https://dataverse.harvard.edu/api/access/datafile/3238704?format=original"
path_to_x_vac25 = os.path.join(dataset_folder, test_set_name + '_x.pkl')
path_to_y_vac25 = os.path.join(dataset_folder, test_set_name + '_y.pkl')
path_to_summary_vac25 = os.path.join(dataset_folder,
test_set_name + '_summary.json')
logger.info(
"Downloading dataset of structures with 25% vacancies from the Harvard Dataverse in {}."
.format(dataset_folder))
logger.info("Size: ~500MB. This may take a few minutes.")
urllib.urlretrieve(url_dataset_info_vac25, path_to_summary_vac25)
urllib.urlretrieve(url_x_vac25, path_to_x_vac25)
urllib.urlretrieve(url_y_vac25, path_to_y_vac25)
logger.info("Download completed.")
# load datasets
x_pristine, y_pristine, dataset_info_pristine = load_dataset_from_file(
path_to_x_pristine, path_to_y_pristine, path_to_summary_pristine)
x_vac25, y_vac25, dataset_info_vac25 = load_dataset_from_file(
path_to_x_vac25, path_to_y_vac25, path_to_summary_vac25)
return x_pristine, y_pristine, dataset_info_pristine, x_vac25, y_vac25, dataset_info_vac25
# add as target the spacegroup (using spacegroup of the "parental" structure for the defective structure)
#targets = ['fcc111', 'fcc111', 'fcc110', 'fcc110', 'fcc100', 'fcc100']
label_encoder = preprocessing.LabelEncoder()
label_encoder.fit(targets_list)
labels_list = label_encoder.transform(targets_list)
print(images_list.shape)
print(labels_list.shape)
path_to_x, path_to_y, path_to_summary = prepare_dataset_STEM(
images_list=images_list,
labels_list=labels_list,
desc_metadata='diffraction_2d_intensity',
dataset_name='STEM_monocrystalline',
target_name='target',
target_categorical=True,
input_dims=(64, 64),
configs=configs,
dataset_folder=dataset_folder,
main_folder=configs['io']['main_folder'],
desc_folder=configs['io']['desc_folder'],
tmp_folder=configs['io']['tmp_folder'],
notes="STEM Dataset with bcc, fcc, and hcp structures, pristine.")
x, y, dataset_info = load_dataset_from_file(path_to_x=path_to_x,
path_to_y=path_to_y,
path_to_summary=path_to_summary)
#print(x)
os.path.normpath(
os.path.join(dataset_folder, train_set_name + '_summary.json')))
test_set_name = 'disp0.1_dataset'
path_to_x_test = os.path.abspath(
os.path.normpath(os.path.join(dataset_folder,
test_set_name + '_x.pkl')))
path_to_y_test = os.path.abspath(
os.path.normpath(os.path.join(dataset_folder,
test_set_name + '_y.pkl')))
path_to_summary_test = os.path.abspath(
os.path.normpath(
os.path.join(dataset_folder, test_set_name + '_summary.json')))
x_train, y_train, dataset_info_train = load_dataset_from_file(
path_to_x=path_to_x_train,
path_to_y=path_to_y_train,
path_to_summary=path_to_summary_train)
x_test, y_test, dataset_info_test = load_dataset_from_file(
path_to_x=path_to_x_test,
path_to_y=path_to_y_test,
path_to_summary=path_to_summary_test)
params_cnn = {
"nb_classes": dataset_info_train["data"][0]["nb_classes"],
"classes": dataset_info_train["data"][0]["classes"],
# "checkpoint_filename": 'try_'+str(now.isoformat()),
"checkpoint_filename": 'ziletti_et_2018_rgb',
"batch_size": 32,
"img_channels": 3
}
# Download the dataset from the online repository and load it
# =============================================================================
#x_pristine, y_pristine, dataset_info_pristine, x_vac25, y_vac25, dataset_info_vac25 = load_datasets(dataset_folder)
train_set_name = 'STEM_monocrystalline_train'
path_to_x_pristine = os.path.join(dataset_folder, train_set_name + '_x.pkl')
path_to_y_pristine = os.path.join(dataset_folder, train_set_name + '_y.pkl')
path_to_summary_pristine = os.path.join(dataset_folder, train_set_name + '_summary.json')
test_set_name = 'STEM_monocrystalline_test'
path_to_x_vac25 = os.path.join(dataset_folder, test_set_name + '_x.pkl')
path_to_y_vac25 = os.path.join(dataset_folder, test_set_name + '_y.pkl')
path_to_summary_vac25 = os.path.join(dataset_folder, test_set_name + '_summary.json')
x_pristine, y_pristine, dataset_info_pristine = load_dataset_from_file(path_to_x_pristine, path_to_y_pristine,
path_to_summary_pristine)
x_vac25, y_vac25, dataset_info_vac25 = load_dataset_from_file(path_to_x_vac25, path_to_y_vac25,
path_to_summary_vac25)
#print(x_pristine)
# =============================================================================
# Train the convolutional neural network
# =============================================================================
# load the convolutional neural network architecture from Ziletti et al., Nature Communications 9, pp. 2775 (2018)
#partial_model_architecture = partial(cnn_architecture_ai4STEM, conv2d_filters=[32, 32, 16, 16, 8, 8],#[32, 16, 8, 8, 16, 32], #32, 16, 16, 8, 8],
partial_model_architecture = partial(cnn_nature_comm_ziletti2018, conv2d_filters=[32, 32, 16, 16, 8, 8],#[32, 16, 8, 8, 16, 32], #32, 16, 16, 8, 8],
kernel_sizes=[3, 3, 3, 3, 3, 3], max_pool_strides=[2, 2],
hidden_layer_size=128)
def get_classification_map(configs,
path_to_x_test,
path_to_y_test,
path_to_summary_test,
path_to_strided_pattern_pos,
checkpoint_dir,
checkpoint_filename,
mc_samples=100,
interpolation='none',
results_file=None,
calc_uncertainty=True,
conf_matrix_file=None,
train_set_name='hcp-bcc-sc-diam-fcc-pristine',
cmap_uncertainty='hot',
interpolation_uncertainty='none',
plot_results=False,
path_to_summary_train=None):
if path_to_summary_train == None:
path_to_x, path_to_y, path_to_summary = get_training_data_paths()
with open(path_to_summary, 'rb') as f:
dataset_info_train = json.load(f)
"""
path_to_x_train = os.path.join(configs['io']['dataset_folder'], train_set_name + '_x.pkl')
path_to_y_train = os.path.join(configs['io']['dataset_folder'], train_set_name + '_y.pkl')
path_to_summary_train = os.path.join(configs['io']['dataset_folder'], train_set_name + '_summary.json')
x_train, y_train, dataset_info_train = load_dataset_from_file(path_to_x=path_to_x_train, path_to_y=path_to_y_train,
path_to_summary=path_to_summary_train)
"""
x_test, y_test, dataset_info_test = load_dataset_from_file(
path_to_x=path_to_x_test,
path_to_y=path_to_y_test,
path_to_summary=path_to_summary_test)
with open(path_to_strided_pattern_pos, 'rb') as input_spm_pos:
strided_pattern_pos = pickle.load(input_spm_pos)
logger.debug('Strided_pattern_positions-shape: {0}'.format(
strided_pattern_pos.shape))
params_cnn = {
"nb_classes": dataset_info_train["data"][0]["nb_classes"],
"classes": dataset_info_train["data"][0]["classes"],
"batch_size": 32,
"img_channels": 1
}
text_labels = np.asarray(dataset_info_test["data"][0]["text_labels"])
numerical_labels = np.asarray(
dataset_info_test["data"][0]["numerical_labels"])
# get classe and numerical to text conversion for plotting below
classes_text_labels = dataset_info_train["data"][0]['classes']
numerical_to_text_label = dict(
zip(range(len(classes_text_labels)), classes_text_labels))
filename_no_ext = os.path.abspath(
os.path.normpath(os.path.join(checkpoint_dir, checkpoint_filename)))
model = load_model(filename_no_ext)
results = predict(x_test,
y_test,
model=model,
configs=configs,
nb_classes=dataset_info_train["data"][0]["nb_classes"],
batch_size=params_cnn["batch_size"],
mc_samples=mc_samples,
conf_matrix_file=conf_matrix_file,
numerical_labels=numerical_labels,
text_labels=text_labels,
results_file=results_file)
predictive_mean = results['prob_predictions']
uncertainty = results['uncertainty']
class_plot_pos = np.asarray(strided_pattern_pos)
(z_max, y_max, x_max) = np.amax(class_plot_pos, axis=0) + 1
# make a dataframe to order the prob_predictions
# this is needed when we read from file - the structures are ordered in a different way after they are saved
# this comes into play only if more than 10 values for each directions are used
df_positions = pd.DataFrame(data=class_plot_pos,
columns=[
'strided_pattern_positions_z',
'strided_pattern_positions_y',
'strided_pattern_positions_x'
])
# sort predictive mean
df_predictive_mean = pd.DataFrame(data=predictive_mean)
#df = pd.concat([df_positions, df_predictive_mean], axis=1, join_axes=[df_positions.index])
df = pd.concat([df_positions, df_predictive_mean], axis=1)
df = df.reindex(df_positions.index)
df_predictive_mean_sorted = df.sort_values([
'strided_pattern_positions_z', 'strided_pattern_positions_y',
'strided_pattern_positions_x'
],
ascending=True)
predictive_mean_sorted = df_predictive_mean_sorted.drop(columns=[
'strided_pattern_positions_z', 'strided_pattern_positions_y',
'strided_pattern_positions_x'
]).values
predictive_mean_all_classes = []
for idx_class in range(predictive_mean_sorted.shape[1]):
if z_max == 1:
prob_prediction_class = predictive_mean_sorted[:,
idx_class].reshape(
y_max, x_max)
else:
prob_prediction_class = predictive_mean_sorted[:,
idx_class].reshape(
z_max, y_max,
x_max)
predictive_mean_all_classes.append(prob_prediction_class)
title = 'Proto ' + numerical_to_text_label[idx_class] + ' Probability'
if not plot_results:
continue
plot_prediction_heatmaps(prob_prediction_class,
title=title,
class_name=str(idx_class),
prefix='prob',
main_folder=configs['io']['main_folder'],
cmap='viridis',
color_nan='lightgrey',
interpolation=interpolation,
vmin=0.0,
vmax=1.0) # added vmin, vmax here
np.save(
os.path.join(configs['io']['results_folder'],
configs['io']['polycrystal_file'] + '_probabilities.npy'),
np.array(predictive_mean_all_classes))
if calc_uncertainty:
df_uncertainty = pd.DataFrame()
for key in uncertainty.keys():
df_uncertainty[key] = uncertainty[key]
#df = pd.concat([df_positions, df_uncertainty], axis=1, join_axes=[df_positions.index]) # TODO: join_axes deprecated..since version 0.25.0 - ai4mat at the moment has 0.22.0 BUT NOT ALWAYS
df = pd.concat([df_positions, df_uncertainty], axis=1)
df = df.reindex(df_positions.index)
# if would do reinstallaiton, may fail... is not fixed in the setup folder!!
df_uncertainty_sorted = df.sort_values([
'strided_pattern_positions_z', 'strided_pattern_positions_y',
'strided_pattern_positions_x'
],
ascending=True)
uncertainty_sorted = df_uncertainty_sorted.drop(columns=[
'strided_pattern_positions_z', 'strided_pattern_positions_y',
'strided_pattern_positions_x'
])
for key in uncertainty.keys():
if z_max == 1:
# make two-dimensional plot
uncertainty_prediction = uncertainty_sorted[
key].values.reshape(y_max, x_max)
else:
uncertainty_prediction = uncertainty_sorted[
key].values.reshape(z_max, y_max, x_max)
np.save(
os.path.join(
configs['io']['results_folder'],
configs['io']['polycrystal_file'] + '_' + key + '.npy'),
uncertainty_prediction)
if not plot_results:
continue
# for idx_uncertainty in range(predictive_mean_sorted.shape[1]):
plot_prediction_heatmaps(uncertainty_prediction,
title='Uncertainty ({})'.format(str(key)),
main_folder=configs['io']['main_folder'],
cmap=cmap_uncertainty,
color_nan='lightgrey',
prefix='uncertainty',
suffix=str(key),
interpolation=interpolation_uncertainty)
#dataset_folder = configs['io']['main_folder']
dataset_folder = os.path.join(configs['io']['main_folder'], 'my_datasets')
# =============================================================================
# Download the dataset from the online repository and load it
# =============================================================================
#x_pristine, y_pristine, dataset_info_pristine, x_vac25, y_vac25, dataset_info_vac25 = load_datasets(dataset_folder)
test_set_name = 'STEM_monocrystalline'
path_to_x_box = os.path.join(dataset_folder, test_set_name + '_x.pkl')
path_to_y_box = os.path.join(dataset_folder, test_set_name + '_y.pkl')
path_to_summary_box = os.path.join(dataset_folder,
test_set_name + '_summary.json')
x_box, y_box, dataset_info_box = load_dataset_from_file(
path_to_x_box, path_to_y_box, path_to_summary_box)
#print(x_pristine)
# =============================================================================
# Train the convolutional neural network
# =============================================================================
# load the convolutional neural network architecture from Ziletti et al., Nature Communications 9, pp. 2775 (2018)
#partial_model_architecture = partial(cnn_nature_comm_ziletti2018, conv2d_filters=[32, 32, 16, 16, 8, 8],
# kernel_sizes=[3, 3, 3, 3, 3, 3], max_pool_strides=[2, 2],
# hidden_layer_size=128)
# use x_train also for validation - this is only to run the test
#results = train_neural_network(x_train=x_pristine, y_train=y_pristine, x_val=x_pristine, y_val=y_pristine,
# configs=configs, partial_model_architecture=partial_model_architecture,
def get_classification_map(polycrystal_file,
descriptor,
desc_metadata,
configs,
checkpoint_dir,
checkpoint_filename,
operations_on_structure=None,
stride_size=(4., 4., 4.),
box_size=12.0,
init_sliding_volume=(14., 14., 14.),
desc_file=None,
desc_only=False,
show_plot_lengths=True,
calc_uncertainty=True,
mc_samples=10,
desc_file_suffix_name='_pristine',
nb_jobs=-1,
interpolation='none',
results_file=None,
conf_matrix_file=None,
train_set_name='hcp-bcc-sc-diam-fcc-pristine',
padding_ratio=None,
cmap_uncertainty='hot',
interpolation_uncertainty='none'):
if desc_file is None:
logger.info("Calculating system's representation.")
desc_file = calc_polycrystal_desc(
polycrystal_file,
stride_size,
box_size,
descriptor,
configs,
desc_file_suffix_name,
operations_on_structure,
nb_jobs,
show_plot_lengths,
padding_ratio=padding_ratio,
init_sliding_volume=init_sliding_volume)
else:
logger.info("Using the precomputed user-specified descriptor file.")
if not desc_only:
target_list, structure_list = load_descriptor(desc_files=desc_file,
configs=configs)
# create dataset
dataset_name = '{0}_stride_{1}_{2}_{3}_box_size_{4}_{5}.tar.gz'.format(
polycrystal_file, stride_size[0], stride_size[1], stride_size[2],
box_size, desc_file_suffix_name)
path_to_x_test, path_to_y_test, path_to_summary_test = prepare_dataset(
structure_list=structure_list,
target_list=target_list,
desc_metadata=desc_metadata,
dataset_name=dataset_name,
target_name='target',
target_categorical=True,
input_dims=(52, 32),
configs=configs,
dataset_folder=configs['io']['dataset_folder'],
main_folder=configs['io']['main_folder'],
desc_folder=configs['io']['desc_folder'],
tmp_folder=configs['io']['tmp_folder'])
path_to_x_train = os.path.join(configs['io']['dataset_folder'],
train_set_name + '_x.pkl')
path_to_y_train = os.path.join(configs['io']['dataset_folder'],
train_set_name + '_y.pkl')
path_to_summary_train = os.path.join(configs['io']['dataset_folder'],
train_set_name + '_summary.json')
x_train, y_train, dataset_info_train = load_dataset_from_file(
path_to_x=path_to_x_train,
path_to_y=path_to_y_train,
path_to_summary=path_to_summary_train)
x_test, y_test, dataset_info_test = load_dataset_from_file(
path_to_x=path_to_x_test,
path_to_y=path_to_y_test,
path_to_summary=path_to_summary_test)
params_cnn = {
"nb_classes": dataset_info_train["data"][0]["nb_classes"],
"classes": dataset_info_train["data"][0]["classes"],
"batch_size": 32,
"img_channels": 1
}
text_labels = np.asarray(dataset_info_test["data"][0]["text_labels"])
numerical_labels = np.asarray(
dataset_info_test["data"][0]["numerical_labels"])
data_set_predict = make_data_sets(x_train_val=x_test,
y_train_val=y_test,
split_train_val=False,
test_size=0.1,
x_test=x_test,
y_test=y_test)
target_pred_class, target_pred_probs, prob_predictions, conf_matrix, uncertainty = predict(
data_set_predict,
params_cnn["nb_classes"],
configs=configs,
batch_size=params_cnn["batch_size"],
checkpoint_dir=checkpoint_dir,
checkpoint_filename=checkpoint_filename,
show_model_acc=False,
mc_samples=mc_samples,
predict_probabilities=True,
plot_conf_matrix=True,
conf_matrix_file=conf_matrix_file,
numerical_labels=numerical_labels,
text_labels=text_labels,
results_file=results_file,
normalize=True)
predictive_mean = prob_predictions
# get the number of strides in each directions in order to reshape properly
strided_pattern_positions = []
for structure in structure_list:
strided_pattern_positions.append(
structure.info['strided_pattern_positions'])
class_plot_pos = np.asarray(strided_pattern_positions)
(z_max, y_max, x_max) = np.amax(class_plot_pos, axis=0) + 1
# make a dataframe to order the prob_predictions
# this is needed when we read from file - the structures are ordered in a different way after they are saved
# this comes into play only if more than 10 values for each directions are used
df_positions = pd.DataFrame(data=class_plot_pos,
columns=[
'strided_pattern_positions_z',
'strided_pattern_positions_y',
'strided_pattern_positions_x'
])
# sort predictive mean
df_predictive_mean = pd.DataFrame(data=predictive_mean)
df = pd.concat([df_positions, df_predictive_mean],
axis=1,
join_axes=[df_positions.index])
df_predictive_mean_sorted = df.sort_values([
'strided_pattern_positions_z', 'strided_pattern_positions_y',
'strided_pattern_positions_x'
],
ascending=True)
predictive_mean_sorted = df_predictive_mean_sorted.drop(columns=[
'strided_pattern_positions_z', 'strided_pattern_positions_y',
'strided_pattern_positions_x'
]).values
for idx_class in range(predictive_mean_sorted.shape[1]):
prob_prediction_class = predictive_mean_sorted[:,
idx_class].reshape(
z_max, y_max,
x_max)
plot_prediction_heatmaps(prob_prediction_class,
title='Probability',
class_name=str(idx_class),
prefix='prob',
main_folder=configs['io']['main_folder'],
cmap='viridis',
interpolation=interpolation)
# mlab.close(all=True)
# plt.contour3(prob_prediction_class)
#(prob_prediction_class)
# make three-dimensional plot
if calc_uncertainty:
df_uncertainty = pd.DataFrame()
for key in uncertainty.keys():
df_uncertainty[key] = uncertainty[key]
df = pd.concat([df_positions, df_uncertainty],
axis=1,
join_axes=[df_positions.index])
df_uncertainty_sorted = df.sort_values([
'strided_pattern_positions_z', 'strided_pattern_positions_y',
'strided_pattern_positions_x'
],
ascending=True)
uncertainty_sorted = df_uncertainty_sorted.drop(columns=[
'strided_pattern_positions_z', 'strided_pattern_positions_y',
'strided_pattern_positions_x'
])
for key in uncertainty.keys():
uncertainty_prediction = uncertainty_sorted[
key].values.reshape(z_max, y_max, x_max)
# for idx_uncertainty in range(predictive_mean_sorted.shape[1]):
plot_prediction_heatmaps(
uncertainty_prediction,
title='Uncertainty ({})'.format(str(key)),
main_folder=configs['io']['main_folder'],
cmap=cmap_uncertainty,
prefix='uncertainty',
suffix=str(key),
interpolation=interpolation_uncertainty)
