def main(args):
# Check if the output folder is exist
if not os.path.exists(args.folder):
os.mkdir(args.folder)
# Load data
torch.manual_seed(args.seed)
kwargs = {'num_workers': 1, 'pin_memory': True} if args.cuda else {}
train_loader = torch.utils.data.DataLoader(datasets.MNIST(
'./data', train=True, download=True, transform=transforms.ToTensor()),
batch_size=args.batch_size,
shuffle=True,
**kwargs)
# Load model
model = CVAE().cuda() if torch.cuda.is_available() else CVAE()
optimizer = optim.Adam(model.parameters(), lr=1e-3)
# Train and generate sample every epoch
loss_list = []
for epoch in range(1, args.epochs + 1):
model.train()
_loss = train(epoch, model, train_loader, optimizer)
loss_list.append(_loss)
model.eval()
sample = torch.randn(100, 20)
label = torch.from_numpy(np.asarray(list(range(10)) * 10))
sample = Variable(
sample).cuda() if torch.cuda.is_available() else Variable(sample)
sample = model.decode(sample, label).cpu()
save_image(sample.view(100, 1, 28, 28).data,
os.path.join(args.folder, 'sample_' + str(epoch) + '.png'),
nrow=10)
plt.plot(range(len(loss_list)), loss_list, '-o')
plt.savefig(os.path.join(args.folder, 'cvae_loss_curve.png'))
torch.save(model.state_dict(), os.path.join(args.folder, 'cvae.pth'))
def main(**kwargs):
"""
Main function that trains the model
1. Retrieve arguments from kwargs
2. Prepare data
3. Train
4. Display and save first batch of training set (truth and reconstructed) after every epoch
5. If latent dimension is 2, display and save latent variable of first batch of training set after every epoch
Args:
dataset: Which dataset to use
decoder_type: How to model the output pixels, Gaussian or Bernoulli
model_sigma: In case of Gaussian decoder, whether to model the sigmas too
epochs: How many epochs to train model
batch_size: Size of training / testing batch
lr: Learning rate
latent_dim: Dimension of latent variable
print_every: How often to print training progress
resume_path: The path of saved model with which to resume training
resume_epoch: In case of resuming, the number of epochs already done
Notes:
- Saves model to folder 'saved_model/' every 20 epochs and when done
- Capable of training from scratch and resuming (provide saved model location to argument resume_path)
- Schedules learning rate with optim.lr_scheduler.ReduceLROnPlateau
: Decays learning rate by 1/10 when mean loss of all training data does not decrease for 10 epochs
"""
# Retrieve arguments
dataset = kwargs.get('dataset', defaults['dataset'])
decoder_type = kwargs.get('decoder_type', defaults['decoder_type'])
if decoder_type == 'Gaussian':
model_sigma = kwargs.get('model_sigma', defaults['model_sigma'])
epochs = kwargs.get('epochs', defaults['epochs'])
batch_size = kwargs.get('batch_size', defaults['batch_size'])
lr = kwargs.get('learning_rate', defaults['learning_rate'])
latent_dim = kwargs.get('latent_dim', defaults['latent_dim'])
print_every = kwargs.get('print_every', defaults['print_every'])
resume_path = kwargs.get('resume_path', defaults['resume_path'])
resume_epoch = kwargs.get('resume_epoch', defaults['resume_epoch'])
# Specify dataset transform on load
if decoder_type == 'Bernoulli':
trsf = transforms.Compose([
transforms.ToTensor(),
transforms.Lambda(lambda x: (x >= 0.5).float())
])
elif decoder_type == 'Gaussian':
trsf = transforms.ToTensor()
# Load dataset with transform
if dataset == 'MNIST':
train_data = datasets.MNIST(root='MNIST',
train=True,
transform=trsf,
download=True)
test_data = datasets.MNIST(root='MNIST',
train=False,
transform=trsf,
download=True)
elif dataset == 'CIFAR10':
train_data = datasets.CIFAR10(root='CIFAR10',
train=True,
transform=trsf,
download=True)
test_data = datasets.CIFAR10(root='CIFAR10',
train=False,
transform=trsf,
download=True)
# Instantiate dataloader
train_loader = torch.utils.data.DataLoader(train_data,
batch_size=batch_size,
shuffle=True)
test_loader = torch.utils.data.DataLoader(test_data,
batch_size=batch_size,
shuffle=False)
# Instantiate/Load model and optimizer
if resume_path:
autoencoder = torch.load(resume_path, map_location=device)
optimizer = optim.Adam(autoencoder.parameters(), lr=lr)
print('Loaded saved model at ' + resume_path)
else:
if decoder_type == 'Bernoulli':
autoencoder = CVAE(latent_dim, dataset, decoder_type).to(device)
else:
autoencoder = CVAE(latent_dim, dataset, decoder_type,
model_sigma).to(device)
optimizer = optim.Adam(autoencoder.parameters(), lr=lr)
# Instantiate learning rate scheduler
scheduler = optim.lr_scheduler.ReduceLROnPlateau(optimizer,
'min',
verbose=True,
patience=5)
# Announce current mode
print(
f'Start training CVAE with Gaussian encoder and {decoder_type} decoder on {dataset} dataset from epoch {resume_epoch+1}'
)
# Prepare batch to display with plt
first_test_batch, first_test_batch_label = iter(test_loader).next()
first_test_batch, first_test_batch_label = first_test_batch.to(
device), first_test_batch_label.to(device)
# Display latent variable distribution before any training
if latent_dim == 2 and resume_epoch == 0:
autoencoder(first_test_batch, first_test_batch_label)
display_and_save_latent(autoencoder.z, first_test_batch_label,
f'-{decoder_type}-z{latent_dim}-e000')
# Train
autoencoder.train()
for epoch in range(resume_epoch, epochs + resume_epoch):
loss_hist = []
for batch_ind, (input_data, input_label) in enumerate(train_loader):
input_data, input_label = input_data.to(device), input_label.to(
device)
# Forward propagation
if decoder_type == 'Bernoulli':
z_mu, z_sigma, p = autoencoder(input_data, input_label)
elif model_sigma:
z_mu, z_sigma, out_mu, out_sigma = autoencoder(
input_data, input_label)
else:
z_mu, z_sigma, out_mu = autoencoder(input_data, input_label)
# Calculate loss
KL_divergence_i = 0.5 * torch.sum(
z_mu**2 + z_sigma**2 - torch.log(1e-8 + z_sigma**2) - 1.,
dim=1)
if decoder_type == 'Bernoulli':
reconstruction_loss_i = -torch.sum(F.binary_cross_entropy(
p, input_data, reduction='none'),
dim=(1, 2, 3))
elif model_sigma:
reconstruction_loss_i = -0.5 * torch.sum(
torch.log(1e-8 + 6.28 * out_sigma**2) +
((input_data - out_mu)**2) / (out_sigma**2),
dim=(1, 2, 3))
else:
reconstruction_loss_i = -0.5 * torch.sum(
(input_data - out_mu)**2, dim=(1, 2, 3))
ELBO_i = reconstruction_loss_i - KL_divergence_i
loss = -torch.mean(ELBO_i)
loss_hist.append(loss)
# Backward propagation
optimizer.zero_grad()
loss.backward()
# Update parameters
optimizer.step()
# Print progress
if batch_ind % print_every == 0:
train_log = 'Epoch {:03d}/{:03d}\tLoss: {:.6f}\t\tTrain: [{}/{} ({:.0f}%)] '.format(
epoch + 1, epochs + resume_epoch,
loss.cpu().item(), batch_ind + 1, len(train_loader),
100. * batch_ind / len(train_loader))
print(train_log, end='\r')
sys.stdout.flush()
# Learning rate decay
scheduler.step(sum(loss_hist) / len(loss_hist))
# Save model every 20 epochs
if (epoch + 1) % 20 == 0 and epoch + 1 != epochs:
PATH = f'saved_model/{dataset}-{decoder_type}-e{epoch+1}-z{latent_dim}' + datetime.datetime.now(
).strftime("-%b-%d-%H-%M-%p")
torch.save(autoencoder, PATH)
print('\vTemporarily saved model to ' + PATH)
# Display training result with test set
data = f'-{decoder_type}-z{latent_dim}-e{epoch+1:03d}'
with torch.no_grad():
autoencoder.eval()
if decoder_type == 'Bernoulli':
z_mu, z_sigma, p = autoencoder(first_test_batch,
first_test_batch_label)
output = torch.bernoulli(p)
if latent_dim == 2:
display_and_save_latent(autoencoder.z,
first_test_batch_label, data)
display_and_save_batch("Binarized-truth",
first_test_batch,
data,
save=(epoch == 0))
display_and_save_batch("Mean-reconstruction",
p,
data,
save=True)
display_and_save_batch("Sampled-reconstruction",
output,
data,
save=True)
elif model_sigma:
z_mu, z_sigma, out_mu, out_sigma = autoencoder(
first_test_batch, first_test_batch_label)
output = torch.normal(out_mu, out_sigma).clamp(0., 1.)
if latent_dim == 2:
display_and_save_latent(autoencoder.z,
first_test_batch_label, data)
display_and_save_batch("Truth",
first_test_batch,
data,
save=(epoch == 0))
display_and_save_batch("Mean-reconstruction",
out_mu,
data,
save=True)
# display_and_save_batch("Sampled reconstruction", output, data, save=True)
else:
z_mu, z_sigma, out_mu = autoencoder(first_test_batch,
first_test_batch_label)
output = torch.normal(out_mu,
torch.ones_like(out_mu)).clamp(0., 1.)
if latent_dim == 2:
display_and_save_latent(autoencoder.z,
first_test_batch_label, data)
display_and_save_batch("Truth",
first_test_batch,
data,
save=(epoch == 0))
display_and_save_batch("Mean-reconstruction",
out_mu,
data,
save=True)
# display_and_save_batch("Sampled reconstruction", output, data, save=True)
autoencoder.train()
# Save final model
PATH = f'saved_model/{dataset}-{decoder_type}-e{epochs+resume_epoch}-z{latent_dim}' + datetime.datetime.now(
).strftime("-%b-%d-%H-%M-%p")
torch.save(autoencoder, PATH)
print('\vSaved model to ' + PATH)
min_temperature = 0.5
decay_rate = 0.95
for epoch in range(num_epochs):
# Learning rate scheduling
st = time.time()
model.assign_lr(learning_rate * (decay_rate ** epoch))
train_loss = []
test_loss = []
st = time.time()
for iteration in range(int(len(train_molecules)/batch_size)):
n = np.random.randint(len(train_molecules), size = batch_size)
x = np.array([train_molecules[i] for i in n])
l = np.array([train_length[i] for i in n])
c = np.array([train_labels[i] for i in n])
cost = model.train(x, l, c)
train_loss.append(cost)
for iteration in range(int(len(test_molecules)/batch_size)):
n = np.random.randint(len(test_molecules), size = batch_size)
x = np.array([test_molecules[i] for i in n])
l = np.array([test_length[i] for i in n])
c = np.array([test_labels[i] for i in n])
cost = model.test(x, l, c)
test_loss.append(cost)
train_loss = np.mean(np.array(train_loss))
test_loss = np.mean(np.array(test_loss))
end = time.time()
if epoch==0:
print ('epoch\ttrain_loss\ttest_loss\ttime (s)')
class CVAEInterface():
def __init__(self, run_id=1, output_path="", env_path_root=""):
super().__init__()
self.cvae = CVAE(run_id=run_id)
self.device = torch.device('cuda' if CUDA_AVAILABLE else 'cpu')
self.output_path = output_path
self.env_path_root = env_path_root
if self.output_path is not None:
if os.path.exists(self.output_path):
shutil.rmtree(self.output_path)
os.mkdir(self.output_path)
def load_dataset(self, dataset_root, data_type="arm", mode="train"):
assert (data_type == "both" or data_type == "arm"
or data_type == "base")
assert (mode == "train" or mode == "test")
# Should show different count and path for different modes
print("Loading {} dataset for mode : {}, path : {}".format(
data_type, mode, dataset_root))
self.data_type = data_type
paths_dataset = PathsDataset(type="FULL_STATE")
c_test_dataset = PathsDataset(type="CONDITION_ONLY")
env_dir_paths = os.listdir(dataset_root)
# Get all C vars to test sample generation on each
all_condition_vars = []
for env_dir_index in filter(lambda f: f[0].isdigit(), env_dir_paths):
env_paths_file = os.path.join(dataset_root, env_dir_index,
"data_{}.txt".format(data_type))
env_paths = np.loadtxt(env_paths_file)
# 4 to 16
if IGNORE_START:
start = env_paths[:, X_DIM:2 * X_DIM]
samples = env_paths[:, :X_DIM]
euc_dist = np.linalg.norm(start - samples, axis=1)
far_from_start = np.where(euc_dist > 5.0)
print(far_from_start)
env_paths = env_paths[far_from_start[0], :]
condition_vars = env_paths[:, 2 * X_DIM:2 * X_DIM + C_DIM]
else:
if mode == "train":
# Testing, less points near start to reduce them in sampled output
start = env_paths[:, X_DIM:X_DIM + POINT_DIM]
samples = env_paths[:, :X_DIM]
euc_dist = np.linalg.norm(start - samples, axis=1)
far_from_start = np.where(euc_dist > 2.0)
# print(far_from_start)
env_paths = env_paths[far_from_start[0], :]
condition_vars = env_paths[:, X_DIM:X_DIM + C_DIM]
# print(env_paths.shape)
# Stuff for train dataloader
# Take only required elements
# env_paths = env_paths[:, :X_DIM + C_DIM]
env_paths = np.hstack((env_paths[:, :X_DIM], condition_vars))
# Uniquify to remove duplicates
env_paths = np.unique(env_paths, axis=0)
env_index = np.empty((env_paths.shape[0], 1))
env_index.fill(env_dir_index)
data = np.hstack((env_index, env_paths))
paths_dataset.add_env_paths(data.tolist())
# Stuff for test dataloader
env_index = np.empty((condition_vars.shape[0], 1))
env_index.fill(env_dir_index)
data = np.hstack((env_index, condition_vars))
all_condition_vars += data.tolist()
print("Added {} states from {} environment".format(
env_paths.shape[0], env_dir_index))
dataloader = DataLoader(paths_dataset,
batch_size=TRAIN_BATCH_SIZE,
shuffle=True)
if data_type != "both":
# Depending on which dataset is being loaded, set the right variables
if mode == "train":
self.train_dataloader = dataloader
self.train_paths_dataset = paths_dataset
elif mode == "test":
self.test_condition_vars = np.unique(all_condition_vars,
axis=0)
print("Unique test conditions count : {}".format(
self.test_condition_vars.shape[0]))
# Tile condition variables to predict given number of samples for x
all_condition_vars_tile = np.repeat(self.test_condition_vars,
TEST_SAMPLES, 0)
c_test_dataset.add_env_paths(all_condition_vars_tile.tolist())
c_test_dataloader = DataLoader(c_test_dataset,
batch_size=TEST_BATCH_SIZE,
shuffle=False)
self.test_dataloader = c_test_dataloader
else:
arm_test_dataset = PathsDataset(type="CONDITION_ONLY")
base_test_dataset = PathsDataset(type="CONDITION_ONLY")
all_condition_vars = np.array(all_condition_vars)
self.test_condition_vars = np.delete(all_condition_vars, [4, 5],
axis=1)
self.test_condition_vars = np.unique(self.test_condition_vars,
axis=0)
print("Unique test conditions count : {}".format(
self.test_condition_vars.shape[0]))
# print(self.test_condition_vars)
arm_condition_vars = np.insert(self.test_condition_vars,
2 * POINT_DIM,
1,
axis=1)
arm_condition_vars = np.insert(arm_condition_vars,
2 * POINT_DIM,
0,
axis=1)
arm_condition_vars = np.repeat(arm_condition_vars, TEST_SAMPLES, 0)
arm_test_dataset.add_env_paths(arm_condition_vars.tolist())
arm_test_dataloader = DataLoader(arm_test_dataset,
batch_size=TEST_BATCH_SIZE,
shuffle=False)
base_condition_vars = np.insert(self.test_condition_vars,
2 * POINT_DIM,
0,
axis=1)
base_condition_vars = np.insert(base_condition_vars,
2 * POINT_DIM,
1,
axis=1)
base_condition_vars = np.repeat(base_condition_vars, TEST_SAMPLES,
0)
base_test_dataset.add_env_paths(base_condition_vars.tolist())
base_test_dataloader = DataLoader(base_test_dataset,
batch_size=TEST_BATCH_SIZE,
shuffle=False)
if mode == "train":
self.train_dataloader = dataloader
elif mode == "test":
self.arm_test_dataloader = arm_test_dataloader
self.base_test_dataloader = base_test_dataloader
def visualize_train_data(self, num_conditions=1):
# Pick a random condition
# Find all states for that condition
# Plot them
print("Plotting input data for {} random conditions".format(
num_conditions))
all_input_paths = np.array(self.train_paths_dataset.paths)[:, 1:]
env_ids = np.array(self.train_paths_dataset.paths)[:, :1]
# print(all_input_paths[0,:])
for c_i in range(num_conditions):
rand_index = np.random.randint(0, all_input_paths.shape[0])
condition = all_input_paths[rand_index, 2:]
env_id = env_ids[rand_index, 0]
# print(condition)
# condition_samples = np.argwhere(all_input_paths[:,2:] == condition)
# indices = np.where(all_input_paths[:,2:] == condition)
# Find all samples corresponding to this condition
indices = np.where(
np.isin(all_input_paths[:, 2:], condition).all(axis=1))[0]
# print(indices)
x = all_input_paths[indices, :2]
fig = self.plot(x, condition, env_id=env_id)
self.cvae.tboard.add_figure('train_data/condition_{}'.format(c_i),
fig, 0)
# print(all_input_paths[indices,:])
self.cvae.tboard.flush()
def visualize_map(self, env_id):
path = "{}/{}.txt".format(self.env_path_root, int(env_id))
plt.title('Environment - {}'.format(env_id))
with open(path, "r") as f:
line = f.readline()
while line:
line = line.split(" ")
# print(line)
if "wall" in line[0] or "table" in line[0]:
x = float(line[1])
y = float(line[2])
l = float(line[4])
b = float(line[5])
rect = Rectangle((x - l / 2, y - b / 2), l, b)
plt.gca().add_patch(rect)
line = f.readline()
plt.draw()
def plot(self, x, c, env_id=None, suffix=0, write_file=False, show=False):
'''
Plot samples and environment - from train input or predicted output
'''
# print(c)
if IGNORE_START:
goal = c[0:2]
else:
start = c[0:2]
goal = c[2:4]
# For given conditional, plot the samples
fig1 = plt.figure(figsize=(10, 6), dpi=80)
# ax1 = fig1.add_subplot(111, aspect='equal')
plt.scatter(x[:, 0], x[:, 1], color="green", s=70, alpha=0.1)
if IGNORE_START == False:
plt.scatter(start[0], start[1], color="blue", s=70, alpha=0.6)
plt.scatter(goal[0], goal[1], color="red", s=70, alpha=0.6)
if env_id is not None:
self.visualize_map(env_id)
# wall_locs = c[4:]
# i = 0
# while i < wall_locs.shape[0]:
# plt.scatter(wall_locs[i], wall_locs[i+1], color="green", s=70, alpha=0.6)
# i = i + 2
plt.xlabel('x')
plt.ylabel('y')
plt.xlim(0, X_MAX)
plt.ylim(0, Y_MAX)
if write_file:
plt.savefig('{}/gen_points_fig_{}.png'.format(
self.output_path, suffix))
np.savetxt('{}/gen_points_{}.txt'.format(self.output_path, suffix),
x,
fmt="%.2f",
delimiter=',')
np.savetxt('{}/start_goal_{}.txt'.format(self.output_path, suffix),
np.vstack((start, goal)),
fmt="%.2f",
delimiter=',')
if show:
plt.show()
# plt.close(fig1)
return fig1
def load_saved_cvae(self, decoder_path):
print("Loading saved CVAE")
self.cvae.load_decoder(decoder_path)
# base_cvae = CVAE(run_id=run_id)
# base_decoder_path = 'experiments/cvae/base/decoder-final.pkl'
# base_cvae.load_decoder(base_decoder_path)
# for iteration, batch in enumerate(dataloader):
def test_single(self,
env_id,
sample_size=1000,
c_test=None,
visualize=True):
self.cvae.eval()
c_test_gpu = torch.from_numpy(c_test).float().to(self.device)
c_test_gpu = torch.unsqueeze(c_test_gpu, dim=0)
x_test = self.cvae.inference(sample_size=sample_size, c=c_test_gpu)
x_test = x_test.detach().cpu().numpy()
if visualize:
self.plot(x_test,
c_test,
env_id=env_id,
show=False,
write_file=True,
suffix=0)
return x_test
def test(self, epoch, dataloader, write_file=False, suffix=""):
x_test_predicted = []
self.cvae.eval()
for iteration, batch in enumerate(dataloader):
# print(batch)
c_test_data = batch['condition'].float().to(self.device)
# print(c_test_data[0,:])
x_test = self.cvae.batch_inference(c=c_test_data)
x_test_predicted += x_test.detach().cpu().numpy().tolist()
# print(x_test.shape)
if iteration % LOG_INTERVAL == 0 or iteration == len(
dataloader) - 1:
print(
"Test Epoch {:02d}/{:02d} Batch {:04d}/{:d}, Iteration {}".
format(epoch, num_epochs, iteration,
len(dataloader) - 1, iteration))
x_test_predicted = np.array(x_test_predicted)
# print(x_test_predicted.shape)
# Draw plot for each unique condition
for c_i in range(self.test_condition_vars.shape[0]):
x_test = x_test_predicted[c_i * TEST_SAMPLES:(c_i + 1) *
TEST_SAMPLES]
# Fine because c_test is used only for plotting, we dont need arm/base label here
c_test = self.test_condition_vars[c_i, 1:]
env_id = self.test_condition_vars[c_i, 0]
# print(self.test_condition_vars[c_i,:])
fig = self.plot(x_test,
c_test,
env_id=env_id,
suffix=c_i,
write_file=write_file)
self.cvae.tboard.add_figure(
'test_epoch_{}/condition_{}_{}'.format(epoch, c_i, suffix),
fig, 0)
if c_i % LOG_INTERVAL == 0:
print("Plotting condition : {}".format(c_i))
self.cvae.tboard.flush()
# for c_i in range(c_test_data.shape[0]):
# c_test = c_test_data[c_i,:]
# c_test_gpu = torch.from_numpy(c_test).float().to(device)
# x_test = cvae_model.inference(n=TEST_SAMPLES, c=c_test_gpu)
# x_test = x_test.detach().cpu().numpy()
# fig = plot(x_test, c_test)
# cvae_model.tboard.add_figure('test_epoch_{}/condition_{}'.format(epoch, c_i), fig, 0)
# if c_i % 50 == 0:
# print("Epoch : {}, Testing condition count : {} ".format(epoch, c_i))
def train(self,
run_id=1,
num_epochs=1,
initial_learning_rate=0.001,
weight_decay=0.0001):
optimizer = torch.optim.Adam(self.cvae.parameters(),
lr=initial_learning_rate,
weight_decay=weight_decay)
for epoch in range(num_epochs):
for iteration, batch in enumerate(self.train_dataloader):
# print(batch['condition'][0,:])
self.cvae.train()
x = batch['state'].float().to(self.device)
c = batch['condition'].float().to(self.device)
recon_x, mean, log_var, z = self.cvae(x, c)
# print(recon_x.shape)
loss = self.cvae.loss_fn(recon_x, x, mean, log_var)
optimizer.zero_grad()
loss.backward()
optimizer.step()
counter = epoch * len(self.train_dataloader) + iteration
if iteration % LOG_INTERVAL == 0 or iteration == len(
self.train_dataloader) - 1:
print(
"Train Epoch {:02d}/{:02d} Batch {:04d}/{:d}, Iteration {}, Loss {:9.4f}"
.format(epoch, num_epochs, iteration,
len(self.train_dataloader) - 1, counter,
loss.item()))
self.cvae.tboard.add_scalar('train/loss', loss.item(),
counter)
# cvae.eval()
# c_test = c[0,:]
# x_test = cvae.inference(n=TEST_SAMPLES, c=c_test)
# x_test = x_test.detach().cpu().numpy()
# fig = plot(x_test, c_test)
# cvae.tboard.add_figure('test/samples', fig, counter)
if epoch % TEST_INTERVAL == 0 or epoch == num_epochs - 1:
# Test CVAE for all c by drawing samples
if self.data_type != "both":
self.test(epoch, self.test_dataloader)
else:
self.test(epoch, self.arm_test_dataloader, suffix="arm")
self.test(epoch, self.base_test_dataloader, suffix="base")
if epoch % SAVE_INTERVAL == 0 and epoch > 0:
self.cvae.save_model_weights(counter)
self.cvae.save_model_weights('final')
for epoch in range(args.num_epochs):
st = time.time()
# Learning rate scheduling
#model.assign_lr(learning_rate * (decay_rate ** epoch))
train_loss = []
test_loss = []
st = time.time()
for iteration in range(len(train_molecules_input) // args.batch_size):
n = np.random.randint(len(train_molecules_input), size=args.batch_size)
x = np.array([train_molecules_input[i] for i in n])
y = np.array([train_molecules_output[i] for i in n])
l = np.array([train_length[i] for i in n])
cost = model.train(x, y, l)
train_loss.append(cost)
for iteration in range(len(test_molecules_input) // args.batch_size):
n = np.random.randint(len(test_molecules_input), size=args.batch_size)
x = np.array([test_molecules_input[i] for i in n])
y = np.array([test_molecules_output[i] for i in n])
l = np.array([test_length[i] for i in n])
cost = model.test(x, y, l)
test_loss.append(cost)
train_loss = np.mean(np.array(train_loss))
test_loss = np.mean(np.array(test_loss))
end = time.time()
if epoch == 0:
print('epoch\ttrain_loss\ttest_loss\ttime (s)')
