def run(GP):
# set the seed
if GP['seed']:
np.random.seed(GP['seed'])
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'])
# Setup loggin
args = candle.ArgumentStruct(**GP)
# set_seed(args.rng_seed)
# ext = extension_from_parameters(args)
candle.verify_path(args.save_path)
prefix = args.save_path # + ext
logfile = args.logfile if args.logfile else prefix + '.log'
candle.set_up_logger(logfile, logger, False) #args.verbose
logger.info('Params: {}'.format(GP))
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 = candle.keras_default_config()
##### Read Data ########
import helper
(data_files, fields) = p2b1.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 = list(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 = candle.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]
history_logger = candle.LoggingCallback(logger.debug)
candleRemoteMonitor = candle.CandleRemoteMonitor(params=GP)
timeoutMonitor = candle.TerminateOnTimeOut(TIMEOUT)
callbacks = [history, history_logger, 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=batch_size,
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
##### Read Data ########
data_set = p2.data_sets[opts.set_sel][0]
data_hash = p2.data_sets[opts.set_sel][1]
print('Reading Data Files... %s->%s' % (opts.set_sel, data_set))
data_file = get_file(
data_set,
origin='http://ftp.mcs.anl.gov/pub/candle/public/benchmarks/Pilot2/' +
data_set + '.tar.gz',
untar=True,
md5_hash=data_hash)
data_dir = os.path.join(os.path.dirname(data_file), data_set)
data_files = glob.glob('%s/*.npy' % data_dir)
## Define datagenerator
datagen = hf.ImageNoiseDataGenerator(corruption_level=GP['noise_factor'])
## get data dimension ##
num_samples = 0
for f in data_files:
X = np.load(f)
num_samples += X.shape[0]
X = np.load(data_files[0])
print 'Data Format: [Num Sample (%s), Num Molecules (%s), Num Atoms (%s), Position + Molecule Tag (One-hot encoded) (%s)]' % (
num_samples, X.shape[1], X.shape[2], X.shape[3])
X_train = hf.get_data(X, case=opts.case)
input_dim = X_train.shape[1]
### Define Model, Solver and Compile ##########