def test_lenet():
image_height, image_width = 16, 16
X = np.random.standard_normal((11, 1, image_height, image_width))
Z = np.random.random((11, 1)) > 0.5
X, Z = theano_floatx(X, Z)
n_hiddens_conv = [5, 2]
filter_shapes = [(2, 2), (2, 2)]
pool_shapes = [(2, 2), (2, 2)]
n_hiddens_full = [20]
transfers_conv = ['tanh', 'tanh']
transfers_full = ['rectifier']
n_channel = 1
n_output = 1
out_transfer = 'identity'
loss = 'squared'
m = Lenet(image_height, image_width, n_channel, n_hiddens_conv,
filter_shapes, pool_shapes, n_hiddens_full, n_output,
transfers_conv, transfers_full, out_transfer, loss)
f_predict = m.function(['inpt'], 'output', mode='FAST_COMPILE')
f_predict(X)
m.fit(X, Z)
def run_mlp(step, momentum, decay, n_hidden_full, n_hidden_conv,
hidden_full_transfers, hidden_conv_transfers, filter_shapes,
pool_size, par_std, batch_size, opt, L2, counter, X, Z, TX, TZ,
image_height, image_width, nouts):
print step, momentum, decay, n_hidden_full, n_hidden_conv, hidden_full_transfers, hidden_conv_transfers, filter_shapes, pool_size, par_std, batch_size, opt, L2, counter, image_height, image_width, nouts
seed = 3453
np.random.seed(seed)
batch_size = batch_size
#max_iter = max_passes * X.shape[ 0] / batch_size
max_iter = 25000000
n_report = X.shape[0] / batch_size
weights = []
#input_size = len(X[0])
#Normalize
mean = X.mean(axis=0)
std = (X - mean).std()
X = (X - mean) / std
TX = (TX - mean) / std
stop = climin.stops.AfterNIterations(max_iter)
pause = climin.stops.ModuloNIterations(n_report)
optimizer = opt, {'step_rate': step, 'momentum': momentum, 'decay': decay}
typ = 'Lenet'
if typ == 'Lenet':
m = Lenet(image_height,
image_width,
1,
X,
Z,
n_hiddens_conv=n_hidden_conv,
filter_shapes=filter_shapes,
pool_shapes=pool_size,
n_hiddens_full=n_hidden_full,
n_output=nouts,
hidden_transfers_conv=hidden_conv_transfers,
hidden_transfers_full=hidden_full_transfers,
out_transfer='identity',
loss='squared',
optimizer=optimizer,
batch_size=batch_size,
max_iter=max_iter)
elif typ == 'SimpleCnn2d':
m = SimpleCnn2d(2099, [400, 100],
1,
X,
Z,
TX,
TZ,
hidden_transfers=['tanh', 'tanh'],
out_transfer='identity',
loss='squared',
p_dropout_inpt=.1,
p_dropout_hiddens=.2,
optimizer=optimizer,
batch_size=batch_size,
max_iter=max_iter)
climin.initialize.randomize_normal(m.parameters.data, 0, par_std)
#m.parameters.data[...] = np.random.normal(0, 0.01, m.parameters.data.shape)
# Transform the test data
#TX = m.transformedData(TX)
m.init_weights()
TX = np.array([TX for _ in range(10)]).mean(axis=0)
print TX.shape
losses = []
print 'max iter', max_iter
X, Z, TX, TZ = [
breze.learn.base.cast_array_to_local_type(i) for i in (X, Z, TX, TZ)
]
for layer in m.lenet.mlp.layers:
weights.append(m.parameters[layer.weights])
weight_decay = ((weights[0]**2).sum() + (weights[1]**2).sum()
#+ (weights[2]**2).sum()
)
weight_decay /= m.exprs['inpt'].shape[0]
m.exprs['true_loss'] = m.exprs['loss']
c_wd = L2
m.exprs['loss'] = m.exprs['loss'] + c_wd * weight_decay
mae = T.abs_((m.exprs['output'] * np.std(train_labels) +
np.mean(train_labels)) - m.exprs['target']).mean()
f_mae = m.function(['inpt', 'target'], mae)
rmse = T.sqrt(
T.square((m.exprs['output'] * np.std(train_labels) +
np.mean(train_labels)) - m.exprs['target']).mean())
f_rmse = m.function(['inpt', 'target'], rmse)
start = time.time()
# Set up a nice printout.
keys = '#', 'seconds', 'loss', 'val loss', 'mae_train', 'rmse_train', 'mae_test', 'rmse_test'
max_len = max(len(i) for i in keys)
header = '\t'.join(i for i in keys)
print header
print '-' * len(header)
results = open('result_hp.txt', 'a')
results.write(header + '\n')
results.write('-' * len(header) + '\n')
results.close()
EXP_DIR = os.getcwd()
base_path = os.path.join(EXP_DIR, "pars_hp" + str(counter) + ".pkl")
n_iter = 0
if os.path.isfile(base_path):
with open("pars_hp" + str(counter) + ".pkl", 'rb') as tp:
n_iter, best_pars = cp.load(tp)
m.parameters.data[...] = best_pars
for i, info in enumerate(m.powerfit((X, Z), (TX, TZ), stop, pause)):
if info['n_iter'] % n_report != 0:
continue
passed = time.time() - start
losses.append((info['loss'], info['val_loss']))
info.update({
'time': passed,
'mae_train': f_mae(X, train_labels),
'rmse_train': f_rmse(X, train_labels),
'mae_test': f_mae(TX, test_labels),
'rmse_test': f_rmse(TX, test_labels)
})
info['n_iter'] += n_iter
row = '%(n_iter)i\t%(time)g\t%(loss)f\t%(val_loss)f\t%(mae_train)g\t%(rmse_train)g\t%(mae_test)g\t%(rmse_test)g' % info
results = open('result_hp.txt', 'a')
print row
results.write(row + '\n')
results.close()
with open("pars_hp" + str(counter) + ".pkl", 'wb') as fp:
cp.dump((info['n_iter'], info['best_pars']), fp)
with open("hps" + str(counter) + ".pkl", 'wb') as tp:
cp.dump((step, momentum, decay, n_hidden_full, n_hidden_conv,
hidden_full_transfers, hidden_conv_transfers,
filter_shapes, pool_size, par_std, batch_size, opt, L2,
counter, info['n_iter']), tp)
m.parameters.data[...] = info['best_pars']
cp.dump(info['best_pars'], open('best_pars.pkl', 'wb'))
Y = m.predict(X)
TY = m.predict(TX)
output_train = Y * np.std(train_labels) + np.mean(train_labels)
output_test = TY * np.std(train_labels) + np.mean(train_labels)
print 'TRAINING SET\n'
print('MAE: %5.2f kcal/mol' %
np.abs(output_train - train_labels).mean(axis=0))
print('RMSE: %5.2f kcal/mol' %
np.square(output_train - train_labels).mean(axis=0)**.5)
print 'TESTING SET\n'
print('MAE: %5.2f kcal/mol' %
np.abs(output_test - test_labels).mean(axis=0))
print('RMSE: %5.2f kcal/mol' %
np.square(output_test - test_labels).mean(axis=0)**.5)
mae_train = np.abs(output_train - train_labels).mean(axis=0)
rmse_train = np.square(output_train - train_labels).mean(axis=0)**.5
mae_test = np.abs(output_test - test_labels).mean(axis=0)
rmse_test = np.square(output_test - test_labels).mean(axis=0)**.5
results = open('result.txt', 'a')
results.write('Training set:\n')
results.write('MAE:\n')
results.write("%5.2f" % mae_train)
results.write('\nRMSE:\n')
results.write("%5.2f" % rmse_train)
results.write('\nTesting set:\n')
results.write('MAE:\n')
results.write("%5.2f" % mae_test)
results.write('\nRMSE:\n')
results.write("%5.2f" % rmse_test)
results.close()
stop = climin.stops.AfterNIterations(max_iter)
pause = climin.stops.ModuloNIterations(n_report)
#climin.initialize.randomize_normal(m.parameters.data, 0, 1 / np.sqrt(m.n_inpt))
optimizer = 'rmsprop', {'step_rate': 0.001, 'momentum': 0.9}
#optimizer = dropout_optimizer_conf(steprate_0=1, n_repeats=1)
m = Lenet(23,
23,
1,
X,
Z,
n_hiddens_conv=[100, 100],
filter_shapes=[(5, 5), (5, 5)],
pool_shapes=[(2, 2), (2, 2)],
n_hiddens_full=[500],
n_output=1,
hidden_transfers_conv=['tanh', 'tanh'],
hidden_transfers_full=['tanh'],
out_transfer='identity',
loss='squared',
optimizer=optimizer,
batch_size=batch_size,
max_iter=max_iter)
m.parameters.data[...] = np.random.normal(0, 0.01, m.parameters.data.shape)
m.init_weights()
#Transform the test data
#TX = m.transformedData(TX)
TX = np.array([TX for _ in range(10)]).mean(axis=0)
