def main(*args):
model_dir = os.path.join(FLAGS.output_dir, FLAGS.model_name)
if tf.gfile.Exists(model_dir):
tf.gfile.DeleteRecursively(model_dir)
tf.gfile.MakeDirs(model_dir)
with tf.Graph().as_default():
# Create a session for running Ops on the Graph.
sess = tf.Session()
logp_col_name = FLAGS.logp_col if FLAGS.add_logp else None
logger.info('Loading Training dataset from {:}'.format(
FLAGS.training_file))
train_dataset = DataSet(csv_file_path=FLAGS.training_file,
smile_col_name=FLAGS.smile_col,
target_col_name=FLAGS.target_col,
logp_col_name=logp_col_name,
contract_rings=FLAGS.contract_rings)
logger.info('Loading validation dataset from {:}'.format(
FLAGS.validation_file))
validation_dataset = DataSet(csv_file_path=FLAGS.validation_file,
smile_col_name=FLAGS.smile_col,
target_col_name=FLAGS.target_col,
logp_col_name=logp_col_name,
contract_rings=FLAGS.contract_rings)
logger.info("Creating Graph.")
ugrnn_model = UGRNN(FLAGS.model_name,
encoding_nn_hidden_size=FLAGS.model_params[0],
encoding_nn_output_size=FLAGS.model_params[1],
output_nn_hidden_size=FLAGS.model_params[2],
batch_size=FLAGS.batch_size,
learning_rate=0.001,
add_logp=FLAGS.add_logp,
clip_gradients=FLAGS.clip_gradient)
logger.info("Succesfully created graph.")
init = tf.global_variables_initializer()
sess.run(init)
logger.info('Run the Op to initialize the variables')
ugrnn_model.train(sess, FLAGS.max_epochs, train_dataset,
validation_dataset, model_dir)
ugrnn_model.save_model(sess, model_dir, FLAGS.max_epochs)
def run_once(session, output_dir, train_data, valid_data, logp_col_name, experiment_name = ''):
# logp_col_name=logp_col_name,
train_dataset = DataSet(smiles=train_data[0], labels=train_data[1], contract_rings=FLAGS.contract_rings)
validation_dataset = DataSet(smiles=valid_data[0], labels=valid_data[1], contract_rings=FLAGS.contract_rings)
logger.info("Creating Graph.")
ugrnn_model = UGRNN(FLAGS.model_name, encoding_nn_hidden_size=FLAGS.model_params[0],
encoding_nn_output_size=FLAGS.model_params[1], output_nn_hidden_size=FLAGS.model_params[2],
batch_size=FLAGS.batch_size, learning_rate=0.001, add_logp=FLAGS.add_logp,
clip_gradients=FLAGS.clip_gradient)
logger.info("Succesfully created graph.")
init = tf.global_variables_initializer()
session.run(init)
logger.info('Run the Op to initialize the variables')
print('FLAGS.enable_plotting',FLAGS.enable_plotting)
ugrnn_model.train(session, FLAGS.max_epochs, train_dataset, validation_dataset, output_dir, enable_plotting = int(FLAGS.enable_plotting))
ugrnn_model.save_model(session, output_dir, FLAGS.max_epochs)
def build_and_train(logger,
session,
output_dir,
train_data,
valid_data,
experiment_name='',
regression=True,
binary_classification=False,
model_name='ugrnn_1',
batch_size=10,
clip_gradient=False,
model_params=None,
contract_rings=False,
learning_rate=1e-3,
max_epochs=150,
enable_plotting=False,
Targets_UnNormalization_fn=lambda x: x,
weight_decay_factor=0,
*args,
**kwargs):
# TODO: figure out what causes the internal Tensorflow bug that requires this hack ('remove_SMILES_longer_than').
# is it due to a new ("improved") tensorflow version?
train_data = utils.remove_SMILES_longer_than(train_data,
config.max_seq_len)
valid_data = utils.remove_SMILES_longer_than(valid_data,
config.max_seq_len)
train_labels, is_masked_t = utils.create_labels_NaN_mask(train_data[1])
valid_labels, is_masked_v = utils.create_labels_NaN_mask(valid_data[1])
# inferring stuff based on the data
is_masked = is_masked_t or is_masked_v
multitask = (not regression) and binary_classification
num_tasks = train_labels.shape[-1] if train_labels.ndim > 1 else 1
assert not (
regression and binary_classification
), 'ERROR: arguments <regression>==True and <binary_classification>==True are mutually exclusive.'
if is_masked:
if not is_masked_t:
train_labels, is_masked_t = utils.create_labels_NaN_mask(
train_data[1], force_masked=1)
if not is_masked_v:
valid_labels, is_masked_v = utils.create_labels_NaN_mask(
valid_data[1], force_masked=1)
train_dataset = DataSet(smiles=train_data[0],
labels=train_labels,
contract_rings=contract_rings)
validation_dataset = DataSet(smiles=valid_data[0],
labels=valid_labels,
contract_rings=contract_rings)
logger.info("Creating Graph.")
ugrnn_model = UGRNN(model_name,
encoding_nn_hidden_size=model_params[0],
encoding_nn_output_size=model_params[1],
output_nn_hidden_size=model_params[2],
batch_size=batch_size,
learning_rate=learning_rate,
add_logp=False,
clip_gradients=clip_gradient,
regression=regression,
weight_decay_factor=weight_decay_factor,
num_tasks=num_tasks,
multitask=multitask,
weighted_loss=is_masked)
logger.info("Succesfully created graph.")
init = tf.global_variables_initializer()
session.run(init)
training_scores_dict, validation_scores_dict = ugrnn_model.train(
session,
max_epochs,
train_dataset,
validation_dataset,
output_dir,
enable_plotting=bool(enable_plotting),
Targets_UnNormalization_fn=Targets_UnNormalization_fn)
ugrnn_model.save_model(session, output_dir, max_epochs)
return training_scores_dict, validation_scores_dict
def main(*args):
#Next 5 lines of code - To handle a Possible Error that can occur in UGRNN Code
df_ext = pd.read_csv("../../External Test Set/External_Test_Set.csv")
if (df_ext.shape[1] == 3):
print("Moving Forward")
else:
df_ext.to_csv("../../External Test Set/External_Test_Set.csv")
model_dir = os.path.join(FLAGS.output_dir, FLAGS.model_name)
# if tf.io.gfile.exists(model_dir):
# tf.io.gfile.DeleteRecursively(model_dir)
# tf.io.gfile.makedirs(model_dir)
with tf.Graph().as_default():
sess = tf.Session()
logp_col_name = FLAGS.logp_col if FLAGS.add_logp else None
logger.info('Loading Training dataset from {:}'.format(
FLAGS.training_file))
train_dataset = DataSet(csv_file_path=FLAGS.training_file,
smile_col_name=FLAGS.smile_col,
target_col_name=FLAGS.target_col,
logp_col_name=logp_col_name,
contract_rings=FLAGS.contract_rings)
logger.info('Loading validation dataset from {:}'.format(
FLAGS.validation_file))
validation_dataset = DataSet(csv_file_path=FLAGS.validation_file,
smile_col_name=FLAGS.smile_col,
target_col_name=FLAGS.target_col,
logp_col_name=logp_col_name,
contract_rings=FLAGS.contract_rings)
logger.info('Loading test dataset from {:}'.format(FLAGS.test_file))
test_dataset = DataSet(csv_file_path=FLAGS.test_file,
smile_col_name=FLAGS.smile_col,
target_col_name=FLAGS.target_col,
logp_col_name=logp_col_name,
contract_rings=FLAGS.contract_rings)
logger.info("Creating Graph.")
ugrnn_model = UGRNN(FLAGS.model_name,
encoding_nn_hidden_size=FLAGS.model_params[0],
encoding_nn_output_size=FLAGS.model_params[1],
output_nn_hidden_size=FLAGS.model_params[2],
batch_size=FLAGS.batch_size,
learning_rate=0.001,
add_logp=FLAGS.add_logp,
clip_gradients=FLAGS.clip_gradient)
logger.info("Succesfully created graph.")
init = tf.global_variables_initializer()
sess.run(init)
logger.info('Run the Op to initialize the variables')
ugrnn_model.train(sess, FLAGS.max_epochs, train_dataset,
validation_dataset, model_dir)
print('Saving model...')
ugrnn_model.save_model(sess, model_dir, FLAGS.max_epochs)
# print('~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~')
# hidden_train = ugrnn_model.Hidden(sess, train_dataset)
# hidden_validate = ugrnn_model.Hidden(sess, validation_dataset)
hidden_test = pd.DataFrame(ugrnn_model.Hidden(sess, test_dataset))
Raw_Test_filtered = pd.read_csv(
"../../External Test Set/External_Test_Set_filtered.csv")
hidden_test['Canonical SMILES'] = Raw_Test_filtered['Canonical SMILES']
print('Hidden_test created!')
# pd.DataFrame(hidden_train).to_csv("./data/DILI/Final_data/Predictions/train_HidenRepresentation.csv")
hidden_test.to_csv(
"./data/DILI/Final_data/Predictions/UGRNN Encoddings.csv")