def run(gParameters):
print('Params:', gParameters)
file_train = gParameters['train_data']
file_test = gParameters['test_data']
url = gParameters['data_url']
train_file = data_utils.get_file(file_train,
url + file_train,
cache_subdir='Pilot1')
test_file = data_utils.get_file(file_test,
url + file_test,
cache_subdir='Pilot1')
X_train, Y_train, X_test, Y_test = load_data(train_file, test_file,
gParameters)
print('X_train shape:', X_train.shape)
print('X_test shape:', X_test.shape)
print('Y_train shape:', Y_train.shape)
print('Y_test shape:', Y_test.shape)
x_train_len = X_train.shape[1]
# this reshaping is critical for the Conv1D to work
X_train = np.expand_dims(X_train, axis=2)
X_test = np.expand_dims(X_test, axis=2)
print('X_train shape:', X_train.shape)
print('X_test shape:', X_test.shape)
model = Sequential()
layer_list = list(range(0, len(gParameters['conv']), 3))
for l, i in enumerate(layer_list):
filters = gParameters['conv'][i]
filter_len = gParameters['conv'][i + 1]
stride = gParameters['conv'][i + 2]
print(int(i / 3), filters, filter_len, stride)
if gParameters['pool']:
pool_list = gParameters['pool']
if type(pool_list) != list:
pool_list = list(pool_list)
if filters <= 0 or filter_len <= 0 or stride <= 0:
break
if 'locally_connected' in gParameters:
model.add(
LocallyConnected1D(filters,
filter_len,
strides=stride,
padding='valid',
input_shape=(x_train_len, 1)))
else:
#input layer
if i == 0:
model.add(
Conv1D(filters=filters,
kernel_size=filter_len,
strides=stride,
padding='valid',
input_shape=(x_train_len, 1)))
else:
model.add(
Conv1D(filters=filters,
kernel_size=filter_len,
strides=stride,
padding='valid'))
model.add(Activation(gParameters['activation']))
if gParameters['pool']:
model.add(MaxPooling1D(pool_size=pool_list[int(i / 3)]))
model.add(Flatten())
for layer in gParameters['dense']:
if layer:
model.add(Dense(layer))
model.add(Activation(gParameters['activation']))
# This has to be disabled for tensorrt otherwise I am getting an error
if False and gParameters['drop']:
model.add(Dropout(gParameters['drop']))
#model.add(Dense(gParameters['classes']))
#model.add(Activation(gParameters['out_act']), name='activation_5')
model.add(
Dense(gParameters['classes'],
activation=gParameters['out_act'],
name='activation_5'))
#Reference case
#model.add(Conv1D(filters=128, kernel_size=20, strides=1, padding='valid', input_shape=(P, 1)))
#model.add(Activation('relu'))
#model.add(MaxPooling1D(pool_size=1))
#model.add(Conv1D(filters=128, kernel_size=10, strides=1, padding='valid'))
#model.add(Activation('relu'))
#model.add(MaxPooling1D(pool_size=10))
#model.add(Flatten())
#model.add(Dense(200))
#model.add(Activation('relu'))
#model.add(Dropout(0.1))
#model.add(Dense(20))
#model.add(Activation('relu'))
#model.add(Dropout(0.1))
#model.add(Dense(CLASSES))
#model.add(Activation('softmax'))
kerasDefaults = p1_common.keras_default_config()
# Define optimizer
optimizer = p1_common_keras.build_optimizer(gParameters['optimizer'],
gParameters['learning_rate'],
kerasDefaults)
model.summary()
for layer in model.layers:
print(layer.name)
print([x.op.name for x in model.outputs])
model.compile(loss=gParameters['loss'],
optimizer=optimizer,
metrics=[gParameters['metrics']])
output_dir = gParameters['save']
if not os.path.exists(output_dir):
os.makedirs(output_dir)
# calculate trainable and non-trainable params
gParameters.update(compute_trainable_params(model))
# set up a bunch of callbacks to do work during model training..
model_name = gParameters['model_name']
path = '{}/{}.autosave.model.h5'.format(output_dir, model_name)
# checkpointer = ModelCheckpoint(filepath=path, verbose=1, save_weights_only=False, save_best_only=True)
csv_logger = CSVLogger('{}/training.log'.format(output_dir))
reduce_lr = ReduceLROnPlateau(monitor='val_loss',
factor=0.1,
patience=10,
verbose=1,
mode='auto',
epsilon=0.0001,
cooldown=0,
min_lr=0)
candleRemoteMonitor = CandleRemoteMonitor(params=gParameters)
timeoutMonitor = TerminateOnTimeOut(TIMEOUT)
history = model.fit(
X_train,
Y_train,
batch_size=gParameters['batch_size'],
epochs=2, #gParameters['epochs'],
verbose=1,
validation_data=(X_test, Y_test),
callbacks=[csv_logger, reduce_lr, candleRemoteMonitor, timeoutMonitor])
score = model.evaluate(X_test, Y_test, verbose=0)
#Begin tensorrt code
config = {
# Where to save models (Tensorflow + TensorRT)
"graphdef_file":
"/gpfs/jlse-fs0/users/pbalapra/tensorrt/Benchmarks/Pilot1/NT3/nt3.pb",
"frozen_model_file":
"/gpfs/jlse-fs0/users/pbalapra/tensorrt/Benchmarks/Pilot1/NT3/nt3_frozen_model.pb",
"snapshot_dir":
"/gpfs/jlse-fs0/users/pbalapra/tensorrt/Benchmarks/Pilot1/NT3/snapshot",
"engine_save_dir":
"/gpfs/jlse-fs0/users/pbalapra/tensorrt/Benchmarks/Pilot1/NT3",
# Needed for TensorRT
"inference_batch_size": 1, # inference batch size
"input_layer":
"conv1d_1", # name of the input tensor in the TF computational graph
"out_layer":
"activation_5/Softmax", # name of the output tensorf in the TF conputational graph
"output_size": 2, # number of classes in output (5)
"precision":
"fp32" # desired precision (fp32, fp16) "test_image_path" : "/home/data/val/roses"
}
# Now, let's use the Tensorflow backend to get the TF graphdef and frozen graph
K.set_learning_phase(0)
sess = K.get_session()
saver = saver_lib.Saver(write_version=saver_pb2.SaverDef.V2)
# save model weights in TF checkpoint
checkpoint_path = saver.save(sess,
config['snapshot_dir'],
global_step=0,
latest_filename='checkpoint_state')
# remove nodes not needed for inference from graph def
train_graph = sess.graph
inference_graph = tf.graph_util.remove_training_nodes(
train_graph.as_graph_def())
#print(len([n.name for n in tf.get_default_graph().as_graph_def().node]))
# write the graph definition to a file.
# You can view this file to see your network structure and
# to determine the names of your network's input/output layers.
graph_io.write_graph(inference_graph, '.', config['graphdef_file'])
# specify which layer is the output layer for your graph.
# In this case, we want to specify the softmax layer after our
# last dense (fully connected) layer.
out_names = config['out_layer']
# freeze your inference graph and save it for later! (Tensorflow)
freeze_graph.freeze_graph(config['graphdef_file'], '', False,
checkpoint_path, out_names, "save/restore_all",
"save/Const:0", config['frozen_model_file'],
False, "")
if False:
print('Test score:', score[0])
print('Test accuracy:', score[1])
# serialize model to JSON
model_json = model.to_json()
with open("{}/{}.model.json".format(output_dir, model_name),
"w") as json_file:
json_file.write(model_json)
# serialize model to YAML
model_yaml = model.to_yaml()
with open("{}/{}.model.yaml".format(output_dir, model_name),
"w") as yaml_file:
yaml_file.write(model_yaml)
# serialize weights to HDF5
model.save_weights("{}/{}.weights.h5".format(output_dir, model_name))
print("Saved model to disk")
# load json and create model
json_file = open('{}/{}.model.json'.format(output_dir, model_name),
'r')
loaded_model_json = json_file.read()
json_file.close()
loaded_model_json = model_from_json(loaded_model_json)
# load yaml and create model
yaml_file = open('{}/{}.model.yaml'.format(output_dir, model_name),
'r')
loaded_model_yaml = yaml_file.read()
yaml_file.close()
loaded_model_yaml = model_from_yaml(loaded_model_yaml)
# load weights into new model
loaded_model_json.load_weights('{}/{}.weights.h5'.format(
output_dir, model_name))
print("Loaded json model from disk")
# evaluate json loaded model on test data
loaded_model_json.compile(loss=gParameters['loss'],
optimizer=gParameters['optimizer'],
metrics=[gParameters['metrics']])
score_json = loaded_model_json.evaluate(X_test, Y_test, verbose=0)
print('json Test score:', score_json[0])
print('json Test accuracy:', score_json[1])
print("json %s: %.2f%%" %
(loaded_model_json.metrics_names[1], score_json[1] * 100))
# load weights into new model
loaded_model_yaml.load_weights('{}/{}.weights.h5'.format(
output_dir, model_name))
print("Loaded yaml model from disk")
# evaluate loaded model on test data
loaded_model_yaml.compile(loss=gParameters['loss'],
optimizer=gParameters['optimizer'],
metrics=[gParameters['metrics']])
score_yaml = loaded_model_yaml.evaluate(X_test, Y_test, verbose=0)
print('yaml Test score:', score_yaml[0])
print('yaml Test accuracy:', score_yaml[1])
print("yaml %s: %.2f%%" %
(loaded_model_yaml.metrics_names[1], score_yaml[1] * 100))
return history
def run_mtl(features_train=[],
truths_train=[],
features_test=[],
truths_test=[],
shared_nnet_spec=[],
individual_nnet_spec=[],
learning_rate=0.01,
batch_size=10,
n_epochs=100,
dropout=0.0,
verbose=1,
activation='relu',
out_act='softmax',
loss='categorical_crossentropy',
optimizer='sgd',
run_id=None,
fold=None,
gParameters=None):
labels_train = []
labels_test = []
n_out_nodes = []
for l in range(len(truths_train)):
truth_train_0 = truths_train[l]
truth_test_0 = truths_test[l]
truth_train_0 = np.array(truth_train_0, dtype='int32')
truth_test_0 = np.array(truth_test_0, dtype='int32')
mv = int(np.max(truth_train_0))
label_train_0 = np.zeros((len(truth_train_0), mv + 1))
for i in range(len(truth_train_0)):
label_train_0[i, truth_train_0[i]] = 1
label_test_0 = np.zeros((len(truth_test_0), mv + 1))
for i in range(len(truth_test_0)):
label_test_0[i, truth_test_0[i]] = 1
labels_train.append(label_train_0)
labels_test.append(label_test_0)
n_out_nodes.append(mv + 1)
shared_layers = []
# input layer
layer = Input(shape=(len(features_train[0][0]), ), name='input')
shared_layers.append(layer)
# shared layers
for k in range(len(shared_nnet_spec)):
layer = Dense(shared_nnet_spec[k],
activation=activation,
name='shared_layer_' + str(k))(shared_layers[-1])
shared_layers.append(layer)
if dropout > 0:
layer = Dropout(dropout)(shared_layers[-1])
shared_layers.append(layer)
# individual layers
indiv_layers_arr = []
models = []
trainable_count = 0
non_trainable_count = 0
for l in range(len(individual_nnet_spec)):
indiv_layers = [shared_layers[-1]]
for k in range(len(individual_nnet_spec[l]) + 1):
if k < len(individual_nnet_spec[l]):
layer = Dense(individual_nnet_spec[l][k],
activation=activation,
name='indiv_layer_' + str(l) + '_' + str(k))(
indiv_layers[-1])
indiv_layers.append(layer)
if dropout > 0:
layer = Dropout(dropout)(indiv_layers[-1])
indiv_layers.append(layer)
else:
layer = Dense(n_out_nodes[l],
activation=out_act,
name='out_' + str(l))(indiv_layers[-1])
indiv_layers.append(layer)
indiv_layers_arr.append(indiv_layers)
model = Model(input=[shared_layers[0]], output=[indiv_layers[-1]])
# calculate trainable/non-trainable param count for each model
param_counts = compute_trainable_params(model)
trainable_count += param_counts['trainable_params']
non_trainable_count += param_counts['non_trainable_params']
models.append(model)
# capture total param counts
gParameters['trainable_params'] = trainable_count
gParameters['non_trainable_params'] = non_trainable_count
gParameters['total_params'] = trainable_count + non_trainable_count
kerasDefaults = p3c.keras_default_config()
optimizer = p3ck.build_optimizer(optimizer, learning_rate, kerasDefaults)
# DEBUG - verify
if verbose == 1:
for k in range(len(models)):
model = models[k]
print('Model:', k)
model.summary()
for k in range(len(models)):
model = models[k]
model.compile(loss=loss, optimizer=optimizer, metrics=['accuracy'])
# fix naming problem
base_run_id = run_id
# train
for epoch in range(n_epochs):
for k in range(len(models)):
feature_train = features_train[k]
label_train = labels_train[k]
feature_test = features_test[k]
label_test = labels_test[k]
model = models[k]
gParameters['run_id'] = base_run_id + ".{}.{}.{}".format(
fold, epoch, k)
candleRemoteMonitor = CandleRemoteMonitor(params=gParameters)
timeoutMonitor = TerminateOnTimeOut(TIMEOUT)
model.fit({'input': feature_train}, {'out_' + str(k): label_train},
epochs=1,
verbose=verbose,
callbacks=[candleRemoteMonitor, timeoutMonitor],
batch_size=batch_size,
validation_data=(feature_test, label_test))
gParameters['run_id'] = base_run_id
# retrieve truth-pred pair
avg_loss = 0.0
ret = []
for k in range(len(models)):
ret_k = []
feature_test = features_test[k]
truth_test = truths_test[k]
label_test = labels_test[k]
model = models[k]
loss = model.evaluate(feature_test, label_test)
avg_loss = avg_loss + loss[0]
pred = model.predict(feature_test)
ret_k.append(truth_test)
ret_k.append(np.argmax(pred, axis=1))
ret.append(ret_k)
avg_loss = avg_loss / float(len(models))
ret.append(avg_loss)
return ret
def run(gParameters):
print ('Params:', gParameters)
file_train = gParameters['train_data']
file_test = gParameters['test_data']
url = gParameters['data_url']
'''path = '/home/orlandomelchor/Desktop/Research 2018-2019/CANDLE/'
tr_file = 'nt_train2.csv'
te_file = 'nt_train2.csv'
train_file = path + tr_file
test_file = path + te_file
X_train, Y_train, X_test, Y_test = load_data(train_file, test_file, gParameters)'''
path = '../data-05-31-2018/'
full_data_file = 'formatted_full_data.csv'
X_train, Y_train, X_test, Y_test = load_data(path+full_data_file, gParameters)
print('X_train shape:', X_train.shape)
print('X_test shape:', X_test.shape)
print('Y_train shape:', Y_train.shape)
print('Y_test shape:', Y_test.shape)
x_train_len = X_train.shape[1]
# this reshaping is critical for the Conv1D to work
model = Sequential()
for layer in gParameters['dense']:
if layer:
model.add(Dense(layer,input_shape=(x_train_len,)))
model.add(Activation(gParameters['activation']))
if gParameters['drop']:
model.add(Dropout(gParameters['drop']))
model.add(Dense(gParameters['classes']))
model.add(Activation(gParameters['out_act']))
#Reference case
#model.add(Conv1D(filters=128, kernel_size=20, strides=1, padding='valid', input_shape=(P, 1)))
#model.add(Activation('relu'))
#model.add(MaxPooling1D(pool_size=1))
#model.add(Conv1D(filters=128, kernel_size=10, strides=1, padding='valid'))
#model.add(Activation('relu'))
#model.add(MaxPooling1D(pool_size=10))
#model.add(Flatten())
#model.add(Dense(200))
#model.add(Activation('relu'))
#model.add(Dropout(0.1))
#model.add(Dense(20))
#model.add(Activation('relu'))
#model.add(Dropout(0.1))
#model.add(Dense(CLASSES))
#model.add(Activation('softmax'))
kerasDefaults = p1_common.keras_default_config()
# Define optimizer
optimizer = p1_common_keras.build_optimizer(gParameters['optimizer'],
gParameters['learning_rate'],
kerasDefaults)
model.summary()
model.compile(loss=gParameters['loss'],
optimizer=optimizer,
metrics=[gParameters['metrics']])
output_dir = gParameters['save']
if not os.path.exists(output_dir):
os.makedirs(output_dir)
# calculate trainable and non-trainable params
gParameters.update(compute_trainable_params(model))
# set up a bunch of callbacks to do work during model training..
model_name = gParameters['model_name']
path = '{}/{}.autosave.model.h5'.format(output_dir, model_name)
# checkpointer = ModelCheckpoint(filepath=path, verbose=1, save_weights_only=False, save_best_only=True)
csv_logger = CSVLogger('{}/training.log'.format(output_dir))
reduce_lr = ReduceLROnPlateau(monitor='val_loss', factor=0.1, patience=10, verbose=1, mode='auto', epsilon=0.0001, cooldown=0, min_lr=0)
candleRemoteMonitor = CandleRemoteMonitor(params=gParameters)
timeoutMonitor = TerminateOnTimeOut(TIMEOUT)
history = model.fit(X_train, Y_train,
batch_size=gParameters['batch_size'],
epochs=gParameters['epochs'],
verbose=1,
validation_data=(X_test, Y_test),
callbacks = [csv_logger, reduce_lr, candleRemoteMonitor, timeoutMonitor])
score = model.evaluate(X_test, Y_test, verbose=0)
if True:
print('Test score:', score[0])
print('Test accuracy:', score[1])
# serialize model to JSON
model_json = model.to_json()
with open("{}/{}.model.json".format(output_dir, model_name), "w") as json_file:
json_file.write(model_json)
# serialize model to YAML
model_yaml = model.to_yaml()
with open("{}/{}.model.yaml".format(output_dir, model_name), "w") as yaml_file:
yaml_file.write(model_yaml)
# serialize model to HDF5
model.save('{}/{}_network{}.h5'.format(output_dir, model_name, i))
print("Saved model to disk")
# load json and create model
json_file = open('{}/{}.model.json'.format(output_dir, model_name), 'r')
loaded_model_json = json_file.read()
json_file.close()
loaded_model_json = model_from_json(loaded_model_json)
# load yaml and create model
yaml_file = open('{}/{}.model.yaml'.format(output_dir, model_name), 'r')
loaded_model_yaml = yaml_file.read()
yaml_file.close()
loaded_model_yaml = model_from_yaml(loaded_model_yaml)
# load into new model
loaded_model_json.load_weights('{}/{}_network{}.h5'.format(output_dir, model_name, i))
print("Loaded json model from disk")
# evaluate json loaded model on test data
loaded_model_json.compile(loss=gParameters['loss'],
optimizer=gParameters['optimizer'],
metrics=[gParameters['metrics']])
score_json = loaded_model_json.evaluate(X_test, Y_test, verbose=0)
print('json Test score:', score_json[0])
print('json Test accuracy:', score_json[1])
print("json %s: %.2f%%" % (loaded_model_json.metrics_names[1], score_json[1]*100))
# load weights into new model
loaded_model_yaml.load_weights('{}/{}_network{}.h5'.format(output_dir, model_name, i))
print("Loaded yaml model from disk")
# evaluate loaded model on test data
loaded_model_yaml.compile(loss=gParameters['loss'],
optimizer=gParameters['optimizer'],
metrics=[gParameters['metrics']])
score_yaml = loaded_model_yaml.evaluate(X_test, Y_test, verbose=0)
print('yaml Test score:', score_yaml[0])
print('yaml Test accuracy:', score_yaml[1])
print("yaml %s: %.2f%%" % (loaded_model_yaml.metrics_names[1], score_yaml[1]*100))
acc_file = open('{}/{}_accuracy.txt'.format(output_dir, model_name),'w')
acc_file.write(str(round(score_yaml[1],4)*100))
acc_file.close()
return history
def run(params):
args = Struct(**params)
set_seed(args.rng_seed)
ext = extension_from_parameters(args)
verify_path(args.save)
prefix = args.save + ext
logfile = args.logfile if args.logfile else prefix + '.log'
set_up_logger(logfile, args.verbose)
logger.info('Params: {}'.format(params))
loader = CombinedDataLoader(seed=args.rng_seed)
loader.load(
cache=args.cache,
ncols=args.feature_subsample,
cell_features=args.cell_features,
drug_features=args.drug_features,
drug_median_response_min=args.drug_median_response_min,
drug_median_response_max=args.drug_median_response_max,
use_landmark_genes=args.use_landmark_genes,
use_filtered_genes=args.use_filtered_genes,
preprocess_rnaseq=args.preprocess_rnaseq,
single=args.single,
train_sources=args.train_sources,
test_sources=args.test_sources,
embed_feature_source=not args.no_feature_source,
encode_response_source=not args.no_response_source,
)
val_split = args.validation_split
train_split = 1 - val_split
if args.export_data:
fname = args.export_data
loader.partition_data(cv_folds=args.cv,
train_split=train_split,
val_split=val_split,
cell_types=args.cell_types,
by_cell=args.by_cell,
by_drug=args.by_drug)
train_gen = CombinedDataGenerator(loader,
batch_size=args.batch_size,
shuffle=args.shuffle)
val_gen = CombinedDataGenerator(loader,
partition='val',
batch_size=args.batch_size,
shuffle=args.shuffle)
x_train_list, y_train = train_gen.get_slice(size=train_gen.size,
dataframe=True,
single=args.single)
x_val_list, y_val = val_gen.get_slice(size=val_gen.size,
dataframe=True,
single=args.single)
df_train = pd.concat([y_train] + x_train_list, axis=1)
df_val = pd.concat([y_val] + x_val_list, axis=1)
df = pd.concat([df_train, df_val]).reset_index(drop=True)
if args.growth_bins > 1:
df = uno_data.discretize(df, 'Growth', bins=args.growth_bins)
df.to_csv(fname, sep='\t', index=False, float_format="%.3g")
return
loader.partition_data(cv_folds=args.cv,
train_split=train_split,
val_split=val_split,
cell_types=args.cell_types,
by_cell=args.by_cell,
by_drug=args.by_drug)
model = build_model(loader, args)
logger.info('Combined model:')
# model.summary(print_fn=logger.info)
# plot_model(model, to_file=prefix+'.model.png', show_shapes=True)
if args.cp:
model_json = model.to_json()
with open(prefix + '.model.json', 'w') as f:
print(model_json, file=f)
def warmup_scheduler(epoch):
lr = args.learning_rate or base_lr * args.batch_size / 100
if epoch <= 5:
K.set_value(model.optimizer.lr,
(base_lr * (5 - epoch) + lr * epoch) / 5)
logger.debug('Epoch {}: lr={:.5g}'.format(
epoch, K.get_value(model.optimizer.lr)))
return K.get_value(model.optimizer.lr)
df_pred_list = []
cv_ext = ''
cv = args.cv if args.cv > 1 else 1
for fold in range(cv):
if args.cv > 1:
logger.info('Cross validation fold {}/{}:'.format(fold + 1, cv))
cv_ext = '.cv{}'.format(fold + 1)
model = build_model(loader, args, silent=True)
optimizer = optimizers.deserialize({
'class_name': args.optimizer,
'config': {}
})
base_lr = args.base_lr or K.get_value(optimizer.lr)
if args.learning_rate:
K.set_value(optimizer.lr, args.learning_rate)
model.compile(loss=args.loss, optimizer=optimizer, metrics=[mae, r2])
# calculate trainable and non-trainable params
params.update(candle.compute_trainable_params(model))
candle_monitor = candle.CandleRemoteMonitor(params=params)
timeout_monitor = candle.TerminateOnTimeOut(params['timeout'])
reduce_lr = ReduceLROnPlateau(monitor='val_loss',
factor=0.5,
patience=5,
min_lr=0.00001)
warmup_lr = LearningRateScheduler(warmup_scheduler)
checkpointer = ModelCheckpoint(prefix + cv_ext + '.weights.h5',
save_best_only=True,
save_weights_only=True)
tensorboard = TensorBoard(log_dir="tb/tb{}{}".format(ext, cv_ext))
history_logger = LoggingCallback(logger.debug)
model_recorder = ModelRecorder()
# callbacks = [history_logger, model_recorder]
callbacks = [
candle_monitor, timeout_monitor, history_logger, model_recorder
]
if args.reduce_lr:
callbacks.append(reduce_lr)
if args.warmup_lr:
callbacks.append(warmup_lr)
if args.cp:
callbacks.append(checkpointer)
if args.tb:
callbacks.append(tensorboard)
train_gen = CombinedDataGenerator(loader,
fold=fold,
batch_size=args.batch_size,
shuffle=args.shuffle)
val_gen = CombinedDataGenerator(loader,
partition='val',
fold=fold,
batch_size=args.batch_size,
shuffle=args.shuffle)
df_val = val_gen.get_response(copy=True)
y_val = df_val['Growth'].values
y_shuf = np.random.permutation(y_val)
log_evaluation(evaluate_prediction(y_val, y_shuf),
description='Between random pairs in y_val:')
candleRemoteMonitor = CandleRemoteMonitor(params=params)
callbacks.append(candleRemoteMonitor)
if args.no_gen:
x_train_list, y_train = train_gen.get_slice(size=train_gen.size,
single=args.single)
x_val_list, y_val = val_gen.get_slice(size=val_gen.size,
single=args.single)
history = model.fit(x_train_list,
y_train,
batch_size=args.batch_size,
epochs=args.epochs,
callbacks=callbacks,
validation_data=(x_val_list, y_val))
else:
logger.info('Data points per epoch: train = %d, val = %d',
train_gen.size, val_gen.size)
logger.info('Steps per epoch: train = %d, val = %d',
train_gen.steps, val_gen.steps)
history = model.fit_generator(
train_gen.flow(single=args.single),
train_gen.steps,
epochs=args.epochs,
callbacks=callbacks,
validation_data=val_gen.flow(single=args.single),
validation_steps=val_gen.steps)
if args.cp:
model.load_weights(prefix + cv_ext + '.weights.h5')
# model = model_recorder.best_model
if args.no_gen:
y_val_pred = model.predict(x_val_list, batch_size=args.batch_size)
else:
val_gen.reset()
y_val_pred = model.predict_generator(
val_gen.flow(single=args.single), val_gen.steps)
y_val_pred = y_val_pred[:val_gen.size]
y_val_pred = y_val_pred.flatten()
scores = evaluate_prediction(y_val, y_val_pred)
log_evaluation(scores)
df_val = df_val.assign(PredictedGrowth=y_val_pred,
GrowthError=y_val_pred - y_val)
df_pred_list.append(df_val)
plot_history(prefix, history, 'loss')
plot_history(prefix, history, 'r2')
pred_fname = prefix + '.predicted.tsv'
df_pred = pd.concat(df_pred_list)
df_pred.sort_values(
['Source', 'Sample', 'Drug1', 'Drug2', 'Dose1', 'Dose2', 'Growth'],
inplace=True)
df_pred.to_csv(pred_fname, sep='\t', index=False, float_format='%.4g')
if args.cv > 1:
scores = evaluate_prediction(df_pred['Growth'],
df_pred['PredictedGrowth'])
log_evaluation(scores, description='Combining cross validation folds:')
for test_source in loader.test_sep_sources:
test_gen = CombinedDataGenerator(loader,
partition='test',
batch_size=args.batch_size,
source=test_source)
df_test = test_gen.get_response(copy=True)
y_test = df_test['Growth'].values
n_test = len(y_test)
if n_test == 0:
continue
if args.no_gen:
x_test_list, y_test = test_gen.get_slice(size=test_gen.size,
single=args.single)
y_test_pred = model.predict(x_test_list,
batch_size=args.batch_size)
else:
y_test_pred = model.predict_generator(
test_gen.flow(single=args.single), test_gen.steps)
y_test_pred = y_test_pred[:test_gen.size]
y_test_pred = y_test_pred.flatten()
scores = evaluate_prediction(y_test, y_test_pred)
log_evaluation(scores,
description='Testing on data from {} ({})'.format(
test_source, n_test))
if K.backend() == 'tensorflow':
K.clear_session()
logger.handlers = []
return history
def run(params):
args = Struct(**params)
set_seed(args.rng_seed)
ext = extension_from_parameters(args)
prefix = args.save + ext
logfile = args.logfile if args.logfile else prefix + '.log'
set_up_logger(logfile, args.verbose)
logger.info('Params: {}'.format(params))
loader = ComboDataLoader(seed=args.rng_seed,
val_split=args.validation_split,
cell_features=args.cell_features,
drug_features=args.drug_features,
use_landmark_genes=args.use_landmark_genes,
use_combo_score=args.use_combo_score,
cv_partition=args.cv_partition,
cv=args.cv)
# test_loader(loader)
# test_generator(loader)
train_gen = ComboDataGenerator(loader, batch_size=args.batch_size).flow()
val_gen = ComboDataGenerator(loader,
partition='val',
batch_size=args.batch_size).flow()
train_steps = int(loader.n_train / args.batch_size)
val_steps = int(loader.n_val / args.batch_size)
model = build_model(loader, args, verbose=True)
model.summary()
# plot_model(model, to_file=prefix+'.model.png', show_shapes=True)
if args.cp:
model_json = model.to_json()
with open(prefix + '.model.json', 'w') as f:
print(model_json, file=f)
def warmup_scheduler(epoch):
lr = args.learning_rate or base_lr * args.batch_size / 100
if epoch <= 5:
K.set_value(model.optimizer.lr,
(base_lr * (5 - epoch) + lr * epoch) / 5)
logger.debug('Epoch {}: lr={}'.format(epoch,
K.get_value(model.optimizer.lr)))
return K.get_value(model.optimizer.lr)
df_pred_list = []
cv_ext = ''
cv = args.cv if args.cv > 1 else 1
fold = 0
while fold < cv:
if args.cv > 1:
logger.info('Cross validation fold {}/{}:'.format(fold + 1, cv))
cv_ext = '.cv{}'.format(fold + 1)
model = build_model(loader, args)
optimizer = optimizers.deserialize({
'class_name': args.optimizer,
'config': {}
})
base_lr = args.base_lr or K.get_value(optimizer.lr)
if args.learning_rate:
K.set_value(optimizer.lr, args.learning_rate)
model.compile(loss=args.loss, optimizer=optimizer, metrics=[mae, r2])
# calculate trainable and non-trainable params
params.update(compute_trainable_params(model))
candle_monitor = CandleRemoteMonitor(params=params)
timeout_monitor = TerminateOnTimeOut(params['timeout'])
reduce_lr = ReduceLROnPlateau(monitor='val_loss',
factor=0.5,
patience=5,
min_lr=0.00001)
warmup_lr = LearningRateScheduler(warmup_scheduler)
checkpointer = ModelCheckpoint(prefix + cv_ext + '.weights.h5',
save_best_only=True,
save_weights_only=True)
tensorboard = TensorBoard(log_dir="tb/tb{}{}".format(ext, cv_ext))
history_logger = LoggingCallback(logger.debug)
model_recorder = ModelRecorder()
# callbacks = [history_logger, model_recorder]
callbacks = [
candle_monitor, timeout_monitor, history_logger, model_recorder
]
if args.reduce_lr:
callbacks.append(reduce_lr)
if args.warmup_lr:
callbacks.append(warmup_lr)
if args.cp:
callbacks.append(checkpointer)
if args.tb:
callbacks.append(tensorboard)
if args.gen:
history = model.fit_generator(train_gen,
train_steps,
epochs=args.epochs,
callbacks=callbacks,
validation_data=val_gen,
validation_steps=val_steps)
else:
if args.cv > 1:
x_train_list, y_train, x_val_list, y_val, df_train, df_val = loader.load_data_cv(
fold)
else:
x_train_list, y_train, x_val_list, y_val, df_train, df_val = loader.load_data(
)
y_shuf = np.random.permutation(y_val)
log_evaluation(evaluate_prediction(y_val, y_shuf),
description='Between random pairs in y_val:')
history = model.fit(x_train_list,
y_train,
batch_size=args.batch_size,
shuffle=args.shuffle,
epochs=args.epochs,
callbacks=callbacks,
validation_data=(x_val_list, y_val))
if args.cp:
model.load_weights(prefix + cv_ext + '.weights.h5')
if not args.gen:
y_val_pred = model.predict(x_val_list,
batch_size=args.batch_size).flatten()
scores = evaluate_prediction(y_val, y_val_pred)
if args.cv > 1 and scores[args.loss] > args.max_val_loss:
logger.warn(
'Best val_loss {} is greater than {}; retrain the model...'
.format(scores[args.loss], args.max_val_loss))
continue
else:
fold += 1
log_evaluation(scores)
df_val.is_copy = False
df_val['GROWTH_PRED'] = y_val_pred
df_val['GROWTH_ERROR'] = y_val_pred - y_val
df_pred_list.append(df_val)
if args.cp:
# model.save(prefix+'.model.h5')
model_recorder.best_model.save(prefix + '.model.h5')
# test reloadded model prediction
new_model = keras.models.load_model(prefix + '.model.h5')
new_model.load_weights(prefix + cv_ext + '.weights.h5')
new_pred = new_model.predict(x_val_list,
batch_size=args.batch_size).flatten()
# print('y_val:', y_val[:10])
# print('old_pred:', y_val_pred[:10])
# print('new_pred:', new_pred[:10])
plot_history(prefix, history, 'loss')
plot_history(prefix, history, 'r2')
if K.backend() == 'tensorflow':
K.clear_session()
pred_fname = prefix + '.predicted.growth.tsv'
if args.use_combo_score:
pred_fname = prefix + '.predicted.score.tsv'
df_pred = pd.concat(df_pred_list)
df_pred.to_csv(pred_fname, sep='\t', index=False, float_format='%.4g')
logger.handlers = []
return history
def run(gParameters):
print('Params:', gParameters)
file_train = gParameters['train_data']
file_test = gParameters['test_data']
url = gParameters['data_url']
train_file = data_utils.get_file(file_train,
url + file_train,
cache_subdir='Pilot1')
test_file = data_utils.get_file(file_test,
url + file_test,
cache_subdir='Pilot1')
X_train, Y_train, X_test, Y_test = load_data(train_file, test_file,
gParameters)
print('X_train shape:', X_train.shape)
print('X_test shape:', X_test.shape)
print('Y_train shape:', Y_train.shape)
print('Y_test shape:', Y_test.shape)
x_train_len = X_train.shape[1]
# this reshaping is critical for the Conv1D to work
X_train = np.expand_dims(X_train, axis=2)
X_test = np.expand_dims(X_test, axis=2)
print('X_train shape:', X_train.shape)
print('X_test shape:', X_test.shape)
model = Sequential()
layer_list = list(range(0, len(gParameters['conv']), 3))
for l, i in enumerate(layer_list):
filters = gParameters['conv'][i]
filter_len = gParameters['conv'][i + 1]
stride = gParameters['conv'][i + 2]
print(int(i / 3), filters, filter_len, stride)
if gParameters['pool']:
pool_list = gParameters['pool']
if type(pool_list) != list:
pool_list = list(pool_list)
if filters <= 0 or filter_len <= 0 or stride <= 0:
break
if 'locally_connected' in gParameters:
model.add(
LocallyConnected1D(filters,
filter_len,
strides=stride,
padding='valid',
input_shape=(x_train_len, 1)))
else:
#input layer
if i == 0:
model.add(
Conv1D(filters=filters,
kernel_size=filter_len,
strides=stride,
padding='valid',
input_shape=(x_train_len, 1)))
else:
model.add(
Conv1D(filters=filters,
kernel_size=filter_len,
strides=stride,
padding='valid'))
model.add(Activation(gParameters['activation']))
if gParameters['pool']:
model.add(MaxPooling1D(pool_size=pool_list[int(i / 3)]))
model.add(Flatten())
for layer in gParameters['dense']:
if layer:
model.add(Dense(layer))
model.add(Activation(gParameters['activation']))
if gParameters['drop']:
model.add(Dropout(gParameters['drop']))
model.add(Dense(gParameters['classes']))
model.add(Activation(gParameters['out_act']))
#Reference case
#model.add(Conv1D(filters=128, kernel_size=20, strides=1, padding='valid', input_shape=(P, 1)))
#model.add(Activation('relu'))
#model.add(MaxPooling1D(pool_size=1))
#model.add(Conv1D(filters=128, kernel_size=10, strides=1, padding='valid'))
#model.add(Activation('relu'))
#model.add(MaxPooling1D(pool_size=10))
#model.add(Flatten())
#model.add(Dense(200))
#model.add(Activation('relu'))
#model.add(Dropout(0.1))
#model.add(Dense(20))
#model.add(Activation('relu'))
#model.add(Dropout(0.1))
#model.add(Dense(CLASSES))
#model.add(Activation('softmax'))
kerasDefaults = p1_common.keras_default_config()
# Define optimizer
optimizer = p1_common_keras.build_optimizer(gParameters['optimizer'],
gParameters['learning_rate'],
kerasDefaults)
model.summary()
model.compile(loss=gParameters['loss'],
optimizer=optimizer,
metrics=[gParameters['metrics']])
output_dir = gParameters['save']
if not os.path.exists(output_dir):
os.makedirs(output_dir)
# calculate trainable and non-trainable params
gParameters.update(compute_trainable_params(model))
# set up a bunch of callbacks to do work during model training..
model_name = gParameters['model_name']
path = '{}/{}.autosave.model.h5'.format(output_dir, model_name)
# checkpointer = ModelCheckpoint(filepath=path, verbose=1, save_weights_only=False, save_best_only=True)
csv_logger = CSVLogger('{}/training.log'.format(output_dir))
reduce_lr = ReduceLROnPlateau(monitor='val_loss',
factor=0.1,
patience=10,
verbose=1,
mode='auto',
epsilon=0.0001,
cooldown=0,
min_lr=0)
candleRemoteMonitor = CandleRemoteMonitor(params=gParameters)
timeoutMonitor = TerminateOnTimeOut(TIMEOUT)
history = model.fit(
X_train,
Y_train,
batch_size=gParameters['batch_size'],
epochs=gParameters['epochs'],
verbose=1,
validation_data=(X_test, Y_test),
callbacks=[csv_logger, reduce_lr, candleRemoteMonitor, timeoutMonitor])
score = model.evaluate(X_test, Y_test, verbose=0)
if False:
print('Test score:', score[0])
print('Test accuracy:', score[1])
# serialize model to JSON
model_json = model.to_json()
with open("{}/{}.model.json".format(output_dir, model_name),
"w") as json_file:
json_file.write(model_json)
# serialize model to YAML
model_yaml = model.to_yaml()
with open("{}/{}.model.yaml".format(output_dir, model_name),
"w") as yaml_file:
yaml_file.write(model_yaml)
# serialize weights to HDF5
model.save_weights("{}/{}.weights.h5".format(output_dir, model_name))
print("Saved model to disk")
# load json and create model
json_file = open('{}/{}.model.json'.format(output_dir, model_name),
'r')
loaded_model_json = json_file.read()
json_file.close()
loaded_model_json = model_from_json(loaded_model_json)
# load yaml and create model
yaml_file = open('{}/{}.model.yaml'.format(output_dir, model_name),
'r')
loaded_model_yaml = yaml_file.read()
yaml_file.close()
loaded_model_yaml = model_from_yaml(loaded_model_yaml)
# load weights into new model
loaded_model_json.load_weights('{}/{}.weights.h5'.format(
output_dir, model_name))
print("Loaded json model from disk")
# evaluate json loaded model on test data
loaded_model_json.compile(loss=gParameters['loss'],
optimizer=gParameters['optimizer'],
metrics=[gParameters['metrics']])
score_json = loaded_model_json.evaluate(X_test, Y_test, verbose=0)
print('json Test score:', score_json[0])
print('json Test accuracy:', score_json[1])
print("json %s: %.2f%%" %
(loaded_model_json.metrics_names[1], score_json[1] * 100))
# load weights into new model
loaded_model_yaml.load_weights('{}/{}.weights.h5'.format(
output_dir, model_name))
print("Loaded yaml model from disk")
# evaluate loaded model on test data
loaded_model_yaml.compile(loss=gParameters['loss'],
optimizer=gParameters['optimizer'],
metrics=[gParameters['metrics']])
score_yaml = loaded_model_yaml.evaluate(X_test, Y_test, verbose=0)
print('yaml Test score:', score_yaml[0])
print('yaml Test accuracy:', score_yaml[1])
print("yaml %s: %.2f%%" %
(loaded_model_yaml.metrics_names[1], score_yaml[1] * 100))
return history
def run(params):
# Construct extension to save model
ext = p1b1.extension_from_parameters(params, '.keras')
prefix = '{}{}'.format(params['save'], ext)
logfile = params['logfile'] if params['logfile'] else prefix + '.log'
verify_path(logfile)
logger = set_up_logger(logfile, params['verbose'])
logger.info('Params: {}'.format(params))
# Get default parameters for initialization and optimizer functions
keras_defaults = p1_common.keras_default_config()
seed = params['rng_seed']
set_seed(seed)
# Load dataset
x_train, y_train, x_val, y_val, x_test, y_test, x_labels, y_labels = p1b1.load_data(
params, seed)
start = time.time()
# cache_file = 'data_l1000_cache.h5'
# save_cache(cache_file, x_train, y_train, x_val, y_val, x_test, y_test, x_labels, y_labels)
# x_train, y_train, x_val, y_val, x_test, y_test, x_labels, y_labels = load_cache(cache_file)
logger.info("Shape x_train: {}".format(x_train.shape))
logger.info("Shape x_val: {}".format(x_val.shape))
logger.info("Shape x_test: {}".format(x_test.shape))
logger.info("Range x_train: [{:.3g}, {:.3g}]".format(
np.min(x_train), np.max(x_train)))
logger.info("Range x_val: [{:.3g}, {:.3g}]".format(
np.min(x_val), np.max(x_val)))
logger.info("Range x_test: [{:.3g}, {:.3g}]".format(
np.min(x_test), np.max(x_test)))
logger.debug('Class labels')
for i, label in enumerate(y_labels):
logger.debug(' {}: {}'.format(i, label))
# clf = build_type_classifier(x_train, y_train, x_val, y_val)
n_classes = len(y_labels)
cond_train = y_train
cond_val = y_val
cond_test = y_test
input_dim = x_train.shape[1]
cond_dim = cond_train.shape[1]
latent_dim = params['latent_dim']
activation = params['activation']
dropout = params['drop']
dense_layers = params['dense']
dropout_layer = keras.layers.noise.AlphaDropout if params[
'alpha_dropout'] else Dropout
# Initialize weights and learning rule
initializer_weights = p1_common_keras.build_initializer(
params['initialization'], keras_defaults, seed)
initializer_bias = p1_common_keras.build_initializer(
'constant', keras_defaults, 0.)
if dense_layers is not None:
if type(dense_layers) != list:
dense_layers = list(dense_layers)
else:
dense_layers = []
# Encoder Part
x_input = Input(shape=(input_dim, ))
cond_input = Input(shape=(cond_dim, ))
h = x_input
if params['model'] == 'cvae':
h = keras.layers.concatenate([x_input, cond_input])
for i, layer in enumerate(dense_layers):
if layer > 0:
x = h
h = Dense(layer,
activation=activation,
kernel_initializer=initializer_weights,
bias_initializer=initializer_bias)(h)
if params['residual']:
try:
h = keras.layers.add([h, x])
except ValueError:
pass
if params['batch_normalization']:
h = BatchNormalization()(h)
if dropout > 0:
h = dropout_layer(dropout)(h)
if params['model'] == 'ae':
encoded = Dense(latent_dim,
activation=activation,
kernel_initializer=initializer_weights,
bias_initializer=initializer_bias)(h)
else:
epsilon_std = params['epsilon_std']
z_mean = Dense(latent_dim, name='z_mean')(h)
z_log_var = Dense(latent_dim, name='z_log_var')(h)
encoded = z_mean
def vae_loss(x, x_decoded_mean):
xent_loss = binary_crossentropy(x, x_decoded_mean)
kl_loss = -0.5 * K.sum(
1 + z_log_var - K.square(z_mean) - K.exp(z_log_var), axis=-1)
return K.mean(xent_loss + kl_loss / input_dim)
def sampling(params):
z_mean_, z_log_var_ = params
batch_size = K.shape(z_mean_)[0]
epsilon = K.random_normal(shape=(batch_size, latent_dim),
mean=0.,
stddev=epsilon_std)
return z_mean_ + K.exp(z_log_var_ / 2) * epsilon
z = Lambda(sampling, output_shape=(latent_dim, ))([z_mean, z_log_var])
if params['model'] == 'cvae':
z_cond = keras.layers.concatenate([z, cond_input])
# Decoder Part
decoder_input = Input(shape=(latent_dim, ))
h = decoder_input
if params['model'] == 'cvae':
h = keras.layers.concatenate([decoder_input, cond_input])
for i, layer in reversed(list(enumerate(dense_layers))):
if layer > 0:
x = h
h = Dense(layer,
activation=activation,
kernel_initializer=initializer_weights,
bias_initializer=initializer_bias)(h)
if params['residual']:
try:
h = keras.layers.add([h, x])
except ValueError:
pass
if params['batch_normalization']:
h = BatchNormalization()(h)
if dropout > 0:
h = dropout_layer(dropout)(h)
decoded = Dense(input_dim,
activation='sigmoid',
kernel_initializer=initializer_weights,
bias_initializer=initializer_bias)(h)
# Build autoencoder model
if params['model'] == 'cvae':
encoder = Model([x_input, cond_input], encoded)
decoder = Model([decoder_input, cond_input], decoded)
model = Model([x_input, cond_input], decoder([z, cond_input]))
loss = vae_loss
metrics = [xent, corr, mse]
elif params['model'] == 'vae':
encoder = Model(x_input, encoded)
decoder = Model(decoder_input, decoded)
model = Model(x_input, decoder(z))
loss = vae_loss
metrics = [xent, corr, mse]
else:
encoder = Model(x_input, encoded)
decoder = Model(decoder_input, decoded)
model = Model(x_input, decoder(encoded))
loss = params['loss']
metrics = [xent, corr]
model.summary()
decoder.summary()
if params['cp']:
model_json = model.to_json()
with open(prefix + '.model.json', 'w') as f:
print(model_json, file=f)
# Define optimizer
# optimizer = p1_common_keras.build_optimizer(params['optimizer'],
# params['learning_rate'],
# keras_defaults)
optimizer = optimizers.deserialize({
'class_name': params['optimizer'],
'config': {}
})
base_lr = params['base_lr'] or K.get_value(optimizer.lr)
if params['learning_rate']:
K.set_value(optimizer.lr, params['learning_rate'])
model.compile(loss=loss, optimizer=optimizer, metrics=metrics)
# calculate trainable and non-trainable params
params.update(compute_trainable_params(model))
def warmup_scheduler(epoch):
lr = params['learning_rate'] or base_lr * params['batch_size'] / 100
if epoch <= 5:
K.set_value(model.optimizer.lr,
(base_lr * (5 - epoch) + lr * epoch) / 5)
logger.debug('Epoch {}: lr={}'.format(epoch,
K.get_value(model.optimizer.lr)))
return K.get_value(model.optimizer.lr)
reduce_lr = ReduceLROnPlateau(monitor='val_loss',
factor=0.5,
patience=5,
min_lr=0.00001)
warmup_lr = LearningRateScheduler(warmup_scheduler)
checkpointer = ModelCheckpoint(params['save'] + ext + '.weights.h5',
save_best_only=True,
save_weights_only=True)
tensorboard = TensorBoard(log_dir="tb/tb{}".format(ext))
candle_monitor = CandleRemoteMonitor(params=params)
timeout_monitor = TerminateOnTimeOut(params['timeout'])
history_logger = LoggingCallback(logger.debug)
callbacks = [candle_monitor, timeout_monitor, history_logger]
if params['reduce_lr']:
callbacks.append(reduce_lr)
if params['warmup_lr']:
callbacks.append(warmup_lr)
if params['cp']:
callbacks.append(checkpointer)
if params['tb']:
callbacks.append(tensorboard)
x_val2 = np.copy(x_val)
np.random.shuffle(x_val2)
start_scores = p1b1.evaluate_autoencoder(x_val, x_val2)
logger.info('\nBetween random pairs of validation samples: {}'.format(
start_scores))
if params['model'] == 'cvae':
inputs = [x_train, cond_train]
val_inputs = [x_val, cond_val]
test_inputs = [x_test, cond_test]
else:
inputs = x_train
val_inputs = x_val
test_inputs = x_test
outputs = x_train
val_outputs = x_val
test_outputs = x_test
history = model.fit(inputs,
outputs,
verbose=2,
batch_size=params['batch_size'],
epochs=params['epochs'],
callbacks=callbacks,
validation_data=(val_inputs, val_outputs))
if False and params['cp']:
encoder.save(prefix + '.encoder.h5')
decoder.save(prefix + '.decoder.h5')
if False:
plot_history(prefix, history, 'loss')
plot_history(prefix, history, 'corr', 'streaming pearson correlation')
# Evalute model on test set
x_pred = model.predict(test_inputs)
scores = p1b1.evaluate_autoencoder(x_pred, x_test)
logger.info('\nEvaluation on test data: {}'.format(scores))
if False:
x_test_encoded = encoder.predict(test_inputs,
batch_size=params['batch_size'])
y_test_classes = np.argmax(y_test, axis=1)
plot_scatter(x_test_encoded, y_test_classes, prefix + '.latent')
if False and params['tsne']:
tsne = TSNE(n_components=2, random_state=seed)
x_test_encoded_tsne = tsne.fit_transform(x_test_encoded)
plot_scatter(x_test_encoded_tsne, y_test_classes,
prefix + '.latent.tsne')
logger.handlers = []
elapsed = time.time() - start
return history, scores, elapsed
def run(GP):
# set the seed
if GP['seed']:
np.random.seed(7)
else:
np.random.seed(np.random.randint(10000))
# Set paths
if not os.path.isdir(GP['home_dir']):
print('Keras home directory not set')
sys.exit(0)
sys.path.append(GP['home_dir'])
import p2b1_mol_AE as hf
reload(hf)
import keras_model_utils as KEU
reload(KEU)
reload(p2ck)
reload(p2ck.optimizers)
maps = hf.autoencoder_preprocess()
from keras.optimizers import SGD, RMSprop, Adam
from keras.datasets import mnist
from keras.callbacks import LearningRateScheduler, ModelCheckpoint
from keras import callbacks
from keras.layers.advanced_activations import ELU
from keras.preprocessing.image import ImageDataGenerator
# GP=hf.ReadConfig(opts.config_file)
batch_size = GP['batch_size']
learning_rate = GP['learning_rate']
kerasDefaults = p2c.keras_default_config()
##### Read Data ########
#(data_files, fields)=p2c.get_list_of_data_files(GP)
# Read from local directoy
import helper
(data_files, fields) = helper.get_local_files(
'/p/gscratchr/brainusr/datasets/cancer/pilot2/3k_run16_10us.35fs-DPPC.20-DIPC.60-CHOL.20.dir/'
)
# Define datagenerator
datagen = hf.ImageNoiseDataGenerator(corruption_level=GP['noise_factor'])
# get data dimension ##
num_samples = 0
for f in data_files:
# Seperate different arrays from the data
(X, nbrs, resnums) = helper.get_data_arrays(f)
num_samples += X.shape[0]
(X, nbrs, resnums) = helper.get_data_arrays(data_files[0])
print(X.shape)
molecular_hidden_layers = GP['molecular_num_hidden']
if not molecular_hidden_layers:
X_train = hf.get_data(X, case=GP['case'])
input_dim = X_train.shape[1]
else:
# computing input dimension for outer AE
input_dim = X.shape[1] * molecular_hidden_layers[-1]
print('The input dimension to the State AE is ', input_dim)
# get data dimension for molecular autoencoder
molecular_nbrs = np.int(GP['molecular_nbrs'])
if not GP['type_bool']:
# only consider molecular location coordinates
dim = np.prod([X.shape[2], X.shape[3] - 5, molecular_nbrs + 1])
molecular_input_dim = dim
molecular_output_dim = dim
bead_kernel_size = X.shape[3] - 5
mol_kernel_size = 12 # (X.shape[3]-5)*X.shape[2]
else:
dim = np.prod(X.shape[2:] + (molecular_nbrs + 1, ))
molecular_input_dim = dim
bead_kernel_size = X.shape[3]
mol_kernel_size = 12 # X.shape[3]*X.shape[2]
print('The input/output dimension to the Moelecular AE is ',
molecular_input_dim)
print(
'Data Format:\n [Frames (%s), Molecules (%s), Beads (%s), %s (%s)]' %
(num_samples, X.shape[1], X.shape[2], fields.keys(), X.shape[3]))
### Define Model, Solver and Compile ##########
print('Define the model and compile')
opt = p2ck.build_optimizer(GP['optimizer'], learning_rate, kerasDefaults)
model_type = 'mlp'
memo = '%s_%s' % (GP['base_memo'], model_type)
######## Define Molecular Model, Solver and Compile #########
molecular_nonlinearity = GP['molecular_nonlinearity']
len_molecular_hidden_layers = len(molecular_hidden_layers)
conv_bool = GP['conv_bool']
if conv_bool:
print('Molecular kernel size: ', mol_kernel_size)
molecular_model, molecular_encoder = hf.conv_dense_mol_auto(
bead_k_size=bead_kernel_size,
mol_k_size=mol_kernel_size,
weights_path=None,
input_shape=(1, molecular_input_dim, 1),
nonlinearity=molecular_nonlinearity,
hidden_layers=molecular_hidden_layers,
l2_reg=GP['weight_decay'],
drop=GP['drop_prob'])
else:
molecular_model = hf.dense_auto(weights_path=None,
input_shape=(molecular_input_dim, ),
nonlinearity=molecular_nonlinearity,
hidden_layers=molecular_hidden_layers,
l2_reg=GP['weight_decay'])
molecular_model.compile(
optimizer=opt,
loss=helper.combined_loss,
metrics=['mean_squared_error', 'mean_absolute_error'])
molecular_model.summary()
##### set up callbacks and cooling for the molecular_model ##########
drop = 0.5
mb_epochs = GP['molecular_epochs']
initial_lrate = GP['learning_rate']
epochs_drop = 1 + int(np.floor(mb_epochs / 3))
def step_decay(epoch):
global initial_lrate, epochs_drop, drop
lrate = initial_lrate * np.power(drop,
np.floor((1 + epoch) / epochs_drop))
return lrate
lr_scheduler = LearningRateScheduler(step_decay)
history = callbacks.History()
# callbacks=[history,lr_scheduler]
candleRemoteMonitor = CandleRemoteMonitor(params=GP)
timeoutMonitor = TerminateOnTimeOut(TIMEOUT)
callbacks = [history, candleRemoteMonitor, timeoutMonitor]
loss = 0.
#### Save the Model to disk
if GP['save_path'] != None:
if not os.path.exists(GP['save_path']):
os.makedirs(GP['save_path'])
model_json = molecular_model.to_json()
with open(GP['save_path'] + '/model.json', "w") as json_file:
json_file.write(model_json)
print('Saved model to disk')
#### Train the Model
if GP['train_bool']:
if not str2bool(GP['cool']):
effec_epochs = GP['epochs']
ct = hf.Candle_Molecular_Train(
molecular_model,
molecular_encoder,
data_files,
mb_epochs,
callbacks,
batch_size=32,
case=GP['case'],
save_path=GP['save_path'],
len_molecular_hidden_layers=len_molecular_hidden_layers,
molecular_nbrs=molecular_nbrs,
conv_bool=conv_bool,
type_bool=GP['type_bool'])
# ct=hf.Candle_Train(datagen,model,data_files,effec_epochs,case=GP['case'])
frame_loss, frame_mse = ct.train_ac()
else:
effec_epochs = GP['epochs'] // 3
ct = hf.Candle_Train(datagen,
model,
data_files,
effec_epochs,
case=GP['case'])
loss = []
for i in range(3):
lr = GP['learning_rate'] / 10**i
ct.model.optimizer.lr.set_value(lr)
if i > 0:
ct.print_data = False
print('Cooling Learning Rate by factor of 10...')
loss.extend(ct.train_ac())
return frame_loss, frame_mse
def run(gParameters):
"""
Runs the model using the specified set of parameters
Args:
gParameters: a python dictionary containing the parameters (e.g. epoch)
to run the model with.
"""
#
if 'dense' in gParameters:
dval = gParameters['dense']
if type(dval) != list:
res = list(dval)
#try:
#is_str = isinstance(dval, basestring)
#except NameError:
#is_str = isinstance(dval, str)
#if is_str:
#res = str2lst(dval)
gParameters['dense'] = res
print(gParameters['dense'])
if 'conv' in gParameters:
#conv_list = p1_common.parse_conv_list(gParameters['conv'])
#cval = gParameters['conv']
#try:
#is_str = isinstance(cval, basestring)
#except NameError:
#is_str = isinstance(cval, str)
#if is_str:
#res = str2lst(cval)
#gParameters['conv'] = res
print('Conv input', gParameters['conv'])
# print('Params:', gParameters)
# Construct extension to save model
ext = p1b3.extension_from_parameters(gParameters, '.keras')
logfile = gParameters['logfile'] if gParameters[
'logfile'] else gParameters['save'] + ext + '.log'
fh = logging.FileHandler(logfile)
fh.setFormatter(
logging.Formatter("[%(asctime)s %(process)d] %(message)s",
datefmt="%Y-%m-%d %H:%M:%S"))
fh.setLevel(logging.DEBUG)
sh = logging.StreamHandler()
sh.setFormatter(logging.Formatter(''))
sh.setLevel(logging.DEBUG if gParameters['verbose'] else logging.INFO)
p1b3.logger.setLevel(logging.DEBUG)
p1b3.logger.addHandler(fh)
p1b3.logger.addHandler(sh)
p1b3.logger.info('Params: {}'.format(gParameters))
# Get default parameters for initialization and optimizer functions
kerasDefaults = p1_common.keras_default_config()
seed = gParameters['rng_seed']
# Build dataset loader object
loader = p1b3.DataLoader(
seed=seed,
dtype=gParameters['datatype'],
val_split=gParameters['validation_split'],
test_cell_split=gParameters['test_cell_split'],
cell_features=gParameters['cell_features'],
drug_features=gParameters['drug_features'],
feature_subsample=gParameters['feature_subsample'],
scaling=gParameters['scaling'],
scramble=gParameters['scramble'],
min_logconc=gParameters['min_logconc'],
max_logconc=gParameters['max_logconc'],
subsample=gParameters['subsample'],
category_cutoffs=gParameters['category_cutoffs'])
# Initialize weights and learning rule
initializer_weights = p1_common_keras.build_initializer(
gParameters['initialization'], kerasDefaults, seed)
initializer_bias = p1_common_keras.build_initializer(
'constant', kerasDefaults, 0.)
activation = gParameters['activation']
# Define model architecture
gen_shape = None
out_dim = 1
model = Sequential()
if 'dense' in gParameters: # Build dense layers
for layer in gParameters['dense']:
if layer:
model.add(
Dense(layer,
input_dim=loader.input_dim,
kernel_initializer=initializer_weights,
bias_initializer=initializer_bias))
if gParameters['batch_normalization']:
model.add(BatchNormalization())
model.add(Activation(gParameters['activation']))
if gParameters['drop']:
model.add(Dropout(gParameters['drop']))
else: # Build convolutional layers
gen_shape = 'add_1d'
layer_list = list(range(0, len(gParameters['conv'])))
lc_flag = False
if 'locally_connected' in gParameters:
lc_flag = True
for l, i in enumerate(layer_list):
if i == 0:
add_conv_layer(model,
gParameters['conv'][i],
input_dim=loader.input_dim,
locally_connected=lc_flag)
else:
add_conv_layer(model,
gParameters['conv'][i],
locally_connected=lc_flag)
if gParameters['batch_normalization']:
model.add(BatchNormalization())
model.add(Activation(gParameters['activation']))
if gParameters['pool']:
model.add(MaxPooling1D(pool_size=gParameters['pool']))
model.add(Flatten())
model.add(Dense(out_dim))
# Define optimizer
optimizer = p1_common_keras.build_optimizer(gParameters['optimizer'],
gParameters['learning_rate'],
kerasDefaults)
# Compile and display model
model.compile(loss=gParameters['loss'], optimizer=optimizer)
model.summary()
p1b3.logger.debug('Model: {}'.format(model.to_json()))
train_gen = p1b3.DataGenerator(
loader,
batch_size=gParameters['batch_size'],
shape=gen_shape,
name='train_gen',
cell_noise_sigma=gParameters['cell_noise_sigma']).flow()
val_gen = p1b3.DataGenerator(loader,
partition='val',
batch_size=gParameters['batch_size'],
shape=gen_shape,
name='val_gen').flow()
val_gen2 = p1b3.DataGenerator(loader,
partition='val',
batch_size=gParameters['batch_size'],
shape=gen_shape,
name='val_gen2').flow()
test_gen = p1b3.DataGenerator(loader,
partition='test',
batch_size=gParameters['batch_size'],
shape=gen_shape,
name='test_gen').flow()
train_steps = int(loader.n_train / gParameters['batch_size'])
val_steps = int(loader.n_val / gParameters['batch_size'])
test_steps = int(loader.n_test / gParameters['batch_size'])
if 'train_steps' in gParameters:
train_steps = gParameters['train_steps']
if 'val_steps' in gParameters:
val_steps = gParameters['val_steps']
if 'test_steps' in gParameters:
test_steps = gParameters['test_steps']
checkpointer = ModelCheckpoint(filepath=gParameters['save'] + '.model' +
ext + '.h5',
save_best_only=True)
progbar = MyProgbarLogger(train_steps * gParameters['batch_size'])
loss_history = MyLossHistory(
progbar=progbar,
val_gen=val_gen2,
test_gen=test_gen,
val_steps=val_steps,
test_steps=test_steps,
metric=gParameters['loss'],
category_cutoffs=gParameters['category_cutoffs'],
ext=ext,
pre=gParameters['save'])
# Seed random generator for training
np.random.seed(seed)
candleRemoteMonitor = CandleRemoteMonitor(params=gParameters)
history = model.fit_generator(
train_gen,
train_steps,
epochs=gParameters['epochs'],
validation_data=val_gen,
validation_steps=val_steps,
verbose=0,
callbacks=[checkpointer, loss_history, progbar, candleRemoteMonitor],
pickle_safe=True,
workers=gParameters['workers'])
p1b3.logger.removeHandler(fh)
p1b3.logger.removeHandler(sh)
return history
def run(GP):
# set the seed
if GP['seed']:
np.random.seed(7)
else:
np.random.seed(np.random.randint(10000))
# Set paths
if not os.path.isdir(GP['home_dir']):
print('Keras home directory not set')
sys.exit(0)
sys.path.append(GP['home_dir'])
import p2b1 as hf
reload(hf)
import keras_model_utils as KEU
reload(KEU)
reload(p2ck)
reload(p2ck.optimizers)
maps = hf.autoencoder_preprocess()
from keras.optimizers import SGD, RMSprop, Adam
from keras.datasets import mnist
from keras.callbacks import LearningRateScheduler, ModelCheckpoint
from keras import callbacks
from keras.layers.advanced_activations import ELU
from keras.preprocessing.image import ImageDataGenerator
# GP=hf.ReadConfig(opts.config_file)
batch_size = GP['batch_size']
learning_rate = GP['learning_rate']
kerasDefaults = p2c.keras_default_config()
##### Read Data ########
import helper
(data_files, fields) = p2c.get_list_of_data_files(GP)
# Read from local directoy
#(data_files, fields) = helper.get_local_files('/p/gscratchr/brainusr/datasets/cancer/pilot2/3k_run16_10us.35fs-DPPC.20-DIPC.60-CHOL.20.dir/')
#(data_files, fields) = helper.get_local_files('3k_run16', '/p/lscratchf/brainusr/datasets/cancer/pilot2/')
# Define datagenerator
datagen = hf.ImageNoiseDataGenerator(corruption_level=GP['noise_factor'])
# get data dimension ##
num_samples = 0
for f in data_files:
# Seperate different arrays from the data
(X, nbrs, resnums) = helper.get_data_arrays(f)
num_samples += X.shape[0]
(X, nbrs, resnums) = helper.get_data_arrays(data_files[0])
print('\nData chunk shape: ', X.shape)
molecular_hidden_layers = GP['molecular_num_hidden']
if not molecular_hidden_layers:
X_train = hf.get_data(X, case=GP['case'])
input_dim = X_train.shape[1]
else:
# computing input dimension for outer AE
input_dim = X.shape[1] * molecular_hidden_layers[-1]
print('\nState AE input/output dimension: ', input_dim)
# get data dimension for molecular autoencoder
molecular_nbrs = np.int(GP['molecular_nbrs'])
num_molecules = X.shape[1]
num_beads = X.shape[2]
if GP['nbr_type'] == 'relative':
# relative x, y, z positions
num_loc_features = 3
loc_feat_vect = ['rel_x', 'rel_y', 'rel_z']
elif GP['nbr_type'] == 'invariant':
# relative distance and angle
num_loc_features = 2
loc_feat_vect = ['rel_dist', 'rel_angle']
else:
print('Invalid nbr_type!!')
exit()
if not GP['type_bool']:
# only consider molecular location coordinates
num_type_features = 0
type_feat_vect = []
else:
num_type_features = 5
type_feat_vect = fields.keys()[3:8]
num_features = num_loc_features + num_type_features + num_beads
dim = np.prod([num_beads, num_features, molecular_nbrs + 1])
bead_kernel_size = num_features
molecular_input_dim = dim
mol_kernel_size = num_beads
feature_vector = loc_feat_vect + type_feat_vect + list(fields.keys())[8:]
print('\nMolecular AE input/output dimension: ', molecular_input_dim)
print(
'\nData Format:\n[Frames (%s), Molecules (%s), Beads (%s), %s (%s)]' %
(num_samples, num_molecules, num_beads, feature_vector, num_features))
### Define Model, Solver and Compile ##########
print('\nDefine the model and compile')
opt = p2ck.build_optimizer(GP['optimizer'], learning_rate, kerasDefaults)
model_type = 'mlp'
memo = '%s_%s' % (GP['base_memo'], model_type)
######## Define Molecular Model, Solver and Compile #########
molecular_nonlinearity = GP['molecular_nonlinearity']
len_molecular_hidden_layers = len(molecular_hidden_layers)
conv_bool = GP['conv_bool']
full_conv_bool = GP['full_conv_bool']
if conv_bool:
molecular_model, molecular_encoder = AE_models.conv_dense_mol_auto(
bead_k_size=bead_kernel_size,
mol_k_size=mol_kernel_size,
weights_path=None,
input_shape=(1, molecular_input_dim, 1),
nonlinearity=molecular_nonlinearity,
hidden_layers=molecular_hidden_layers,
l2_reg=GP['l2_reg'],
drop=float(GP['drop_prob']))
elif full_conv_bool:
molecular_model, molecular_encoder = AE_models.full_conv_mol_auto(
bead_k_size=bead_kernel_size,
mol_k_size=mol_kernel_size,
weights_path=None,
input_shape=(1, molecular_input_dim, 1),
nonlinearity=molecular_nonlinearity,
hidden_layers=molecular_hidden_layers,
l2_reg=GP['l2_reg'],
drop=float(GP['drop_prob']))
else:
molecular_model, molecular_encoder = AE_models.dense_auto(
weights_path=None,
input_shape=(molecular_input_dim, ),
nonlinearity=molecular_nonlinearity,
hidden_layers=molecular_hidden_layers,
l2_reg=GP['l2_reg'],
drop=float(GP['drop_prob']))
if GP['loss'] == 'mse':
loss_func = 'mse'
elif GP['loss'] == 'custom':
loss_func = helper.combined_loss
molecular_model.compile(
optimizer=opt,
loss=loss_func,
metrics=['mean_squared_error', 'mean_absolute_error'])
print('\nModel Summary: \n')
molecular_model.summary()
##### set up callbacks and cooling for the molecular_model ##########
drop = 0.5
mb_epochs = GP['epochs']
initial_lrate = GP['learning_rate']
epochs_drop = 1 + int(np.floor(mb_epochs / 3))
def step_decay(epoch):
global initial_lrate, epochs_drop, drop
lrate = initial_lrate * np.power(drop,
np.floor((1 + epoch) / epochs_drop))
return lrate
lr_scheduler = LearningRateScheduler(step_decay)
history = callbacks.History()
# callbacks=[history,lr_scheduler]
candleRemoteMonitor = CandleRemoteMonitor(params=GP)
timeoutMonitor = TerminateOnTimeOut(TIMEOUT)
callbacks = [history, candleRemoteMonitor, timeoutMonitor]
loss = 0.
#### Save the Model to disk
if GP['save_path'] != None:
save_path = GP['save_path']
if not os.path.exists(save_path):
os.makedirs(save_path)
else:
save_path = '.'
model_json = molecular_model.to_json()
with open(save_path + '/model.json', "w") as json_file:
json_file.write(model_json)
encoder_json = molecular_encoder.to_json()
with open(save_path + '/encoder.json', "w") as json_file:
json_file.write(encoder_json)
print('Saved model to disk')
#### Train the Model
if GP['train_bool']:
ct = hf.Candle_Molecular_Train(
molecular_model,
molecular_encoder,
data_files,
mb_epochs,
callbacks,
batch_size=32,
nbr_type=GP['nbr_type'],
save_path=GP['save_path'],
len_molecular_hidden_layers=len_molecular_hidden_layers,
molecular_nbrs=molecular_nbrs,
conv_bool=conv_bool,
full_conv_bool=full_conv_bool,
type_bool=GP['type_bool'],
sampling_density=GP['sampling_density'])
frame_loss, frame_mse = ct.train_ac()
else:
frame_mse = []
frame_loss = []
return frame_loss, frame_mse