def train_neural_fingerprint(train_directory, labels_mapping, tmp_dir, n_epochs=15):
global task_params
task_params['N_train'] = int(len(os.listdir(train_directory)) * 0.7)
task_params['N_valid'] = int(len(os.listdir(train_directory)) * 0.01)
task_params['N_test'] = int(len(os.listdir(train_directory)) * 0.01)
task_params['data_file'] = tmp_dir
global num_epochs
num_epochs = n_epochs
directory = train_directory
output = open(tmp_dir, 'wb+')
files = os.listdir(directory)
output.write('graph,label\n')
for f in files:
output.write(directory + '/' + f + ',' + str(labels_mapping[f]) + '\n')
output.close()
print "Loading data..."
traindata, valdata, testdata = load_data(task_params['data_file'],
(task_params['N_train'], task_params['N_valid'], task_params['N_test']),
input_name='graph', target_name=task_params['target_name'])
train_inputs, train_targets = traindata
val_inputs, val_targets = valdata
print "Regression on", task_params['N_train'], "training points."
def print_performance(pred_func):
train_preds = pred_func(train_inputs)
val_preds = pred_func(val_inputs)
print "\nPerformance (RMSE) on " + task_params['target_name'] + ":"
print "Train:", rmse(train_preds, train_targets)
print "Test: ", rmse(val_preds, val_targets)
print "-" * 80
return rmse(val_preds, val_targets)
print "-" * 80
print "Mean predictor"
y_train_mean = np.mean(train_targets)
print_performance(lambda x : y_train_mean)
print "Task params", params
nn_train_params, vanilla_net_params = parse_training_params(params)
conv_arch_params['return_atom_activations'] = False
loss_fun, pred_fun, conv_parser = \
build_conv_deep_net(conv_arch_params, vanilla_net_params, params['l2_penalty'])
num_weights = len(conv_parser)
predict_func, trained_weights, conv_training_curve = \
train_nn(pred_fun, loss_fun, num_weights, train_inputs, train_targets,
nn_train_params, validation_smiles=val_inputs, validation_raw_targets=val_targets)
print_performance(predict_func)
return trained_weights
def main(_):
print("Loading data...")
traindata, valdata, testdata = load_data(
task_params['data_file'],
input_name='smile',
target_name=task_params['target_name'])
train_inputs, train_targets = traindata
val_inputs, val_targets = valdata
test_inputs, test_targets = testdata
def print_performance(pred_func):
train_preds = pred_func(train_inputs)
val_preds = pred_func(val_inputs)
print("\nPerformance (RMSE) on " + task_params['target_name'] + ":")
print("Train:", rmse(train_preds, train_targets))
print("Test: ", rmse(val_preds, val_targets))
print("-" * 80)
return rmse(val_preds, val_targets)
def run_morgan_experiment():
loss_fun, pred_fun, net_parser = \
build_morgan_deep_net(model_params['fp_length'],
model_params['fp_depth'], vanilla_net_params)
num_weights = len(net_parser)
predict_func, trained_weights, conv_training_curve = \
train_nn(pred_fun, loss_fun, num_weights, train_inputs, train_targets,
train_params, validation_smiles=val_inputs, validation_raw_targets=val_targets)
return print_performance(predict_func)
def run_conv_experiment():
conv_layer_sizes = [model_params['conv_width']
] * model_params['fp_depth']
conv_arch_params = {
'num_hidden_features': conv_layer_sizes,
'fp_length': model_params['fp_length'],
'normalize': 1
}
loss_fun, pred_fun, conv_parser = \
build_conv_deep_net(conv_arch_params, vanilla_net_params, model_params['L2_reg'])
num_weights = len(conv_parser)
predict_func, trained_weights, conv_training_curve = \
train_nn(pred_fun, loss_fun, num_weights, train_inputs, train_targets,
train_params, validation_smiles=val_inputs, validation_raw_targets=val_targets)
test_predictions = predict_func(test_inputs)
return rmse(test_predictions, test_targets)
print("Task params", task_params)
print()
print("Starting Morgan fingerprint experiment...")
#test_loss_morgan = run_morgan_experiment()
print("Starting neural fingerprint experiment...")
test_loss_neural = run_conv_experiment()
print()
#print("Morgan test RMSE:", test_loss_morgan, "Neural test RMSE:", test_loss_neural)
print("{} Neural test RMSE:".format(p_i), test_loss_neural)
def main():
# pdb.set_trace()
print "Loading data..."
traindata, valdata, testdata = load_data(
task_params['data_file'], (N_train, N_val, N_test),
input_name='smiles', target_name=task_params['target_name'])
train_inputs, train_targets = traindata
val_inputs, val_targets = valdata
test_inputs, test_targets = testdata
def print_performance(pred_func):
train_preds = pred_func(train_inputs)
val_preds = pred_func(val_inputs)
print "\nPerformance (RMSE) on " + task_params['target_name'] + ":"
print "Train:", rmse(train_preds, train_targets)
print "Test: ", rmse(val_preds, val_targets)
print "-" * 80
return rmse(val_preds, val_targets)
def run_morgan_experiment():
loss_fun, pred_fun, net_parser = \
build_morgan_deep_net(model_params['fp_length'],
model_params['fp_depth'], vanilla_net_params)
num_weights = len(net_parser)
predict_func, trained_weights, conv_training_curve = \
train_nn(pred_fun, loss_fun, num_weights, train_inputs, train_targets,
train_params, validation_smiles=val_inputs, validation_raw_targets=val_targets)
return print_performance(predict_func)
def run_conv_experiment():
conv_layer_sizes = [model_params['conv_width']] * model_params['fp_depth']
print("conv_layer_sizes ",conv_layer_sizes)
conv_arch_params = {'num_hidden_features' : conv_layer_sizes,
'fp_length' : model_params['fp_length'], 'normalize' : 1}
loss_fun, pred_fun, conv_parser = \
build_conv_deep_net(conv_arch_params, vanilla_net_params, model_params['L2_reg'])
# import pdb; pdb.set_trace()
num_weights = len(conv_parser)
predict_func, trained_weights, conv_training_curve = \
train_nn(pred_fun, loss_fun, num_weights, train_inputs, train_targets,
train_params, validation_smiles=val_inputs, validation_raw_targets=val_targets)
test_predictions = predict_func(test_inputs)
return rmse(test_predictions, test_targets)
print "Task params", task_params
print
print "Starting Morgan fingerprint experiment..."
test_loss_morgan = run_morgan_experiment()
# test_loss_morgan = 0.0
print "Starting neural fingerprint experiment..."
test_loss_neural = run_conv_experiment()
print
print "Morgan test RMSE:", test_loss_morgan, "Neural test RMSE:", test_loss_neural
def train_neural_fingerprint():
print "Loading data..."
traindata, valdata, testdata = load_data(
task_params['data_file'],
(task_params['N_train'], task_params['N_valid'],
task_params['N_test']),
input_name='smiles',
target_name=task_params['target_name'])
train_inputs, train_targets = traindata
val_inputs, val_targets = valdata
print "Regression on", task_params['N_train'], "training points."
def print_performance(pred_func):
train_preds = pred_func(train_inputs)
val_preds = pred_func(val_inputs)
print "\nPerformance (RMSE) on " + task_params['target_name'] + ":"
print "Train:", rmse(train_preds, train_targets)
print "Test: ", rmse(val_preds, val_targets)
print "-" * 80
return rmse(val_preds, val_targets)
print "-" * 80
print "Mean predictor"
y_train_mean = np.mean(train_targets)
print_performance(lambda x: y_train_mean)
print "Task params", params
nn_train_params, vanilla_net_params = parse_training_params(params)
conv_arch_params['return_atom_activations'] = False
print "Convnet fingerprints with neural net"
loss_fun, pred_fun, conv_parser = \
build_conv_deep_net(conv_arch_params, vanilla_net_params, params['l2_penalty'])
num_weights = len(conv_parser)
predict_func, trained_weights, conv_training_curve = \
train_nn(pred_fun, loss_fun, num_weights, train_inputs, train_targets,
nn_train_params, validation_smiles=val_inputs, validation_raw_targets=val_targets)
print_performance(predict_func)
return trained_weights
def train_neural_fingerprint():
print "Loading data..."
traindata, valdata, testdata = load_data(task_params['data_file'],
(task_params['N_train'], task_params['N_valid'], task_params['N_test']),
input_name='smiles', target_name=task_params['target_name'])
train_inputs, train_targets = traindata
val_inputs, val_targets = valdata
print "Regression on", task_params['N_train'], "training points."
def print_performance(pred_func):
train_preds = pred_func(train_inputs)
val_preds = pred_func(val_inputs)
print "\nPerformance (RMSE) on " + task_params['target_name'] + ":"
print "Train:", rmse(train_preds, train_targets)
print "Test: ", rmse(val_preds, val_targets)
print "-" * 80
return rmse(val_preds, val_targets)
print "-" * 80
print "Mean predictor"
y_train_mean = np.mean(train_targets)
print_performance(lambda x : y_train_mean)
print "Task params", params
nn_train_params, vanilla_net_params = parse_training_params(params)
conv_arch_params['return_atom_activations'] = False
print "Convnet fingerprints with neural net"
loss_fun, pred_fun, conv_parser = \
build_conv_deep_net(conv_arch_params, vanilla_net_params, params['l2_penalty'])
num_weights = len(conv_parser)
predict_func, trained_weights, conv_training_curve = \
train_nn(pred_fun, loss_fun, num_weights, train_inputs, train_targets,
nn_train_params, validation_smiles=val_inputs, validation_raw_targets=val_targets)
print_performance(predict_func)
return trained_weights
def neural_graph_fps(target_name, input_path, len_smi):
task_params = {
'target_name': target_name,
'data_file': input_path,
}
N_train = int(len_smi * 0.7) - int(
len_smi * 0.7) % 100 + 100 # must be in hundreds, haven't found why
N_val = int(len_smi * 0.1)
N_test = len_smi - N_train - N_val
train_params = dict(num_iters=100,
batch_size=100,
init_scale=np.exp(-4),
step_size=np.exp(-6))
traindata, valdata, testdata = load_data(
task_params['data_file'], (N_train, N_val, N_test),
input_name='smiles',
target_name=task_params['target_name'])
train_inputs, train_targets = traindata
val_inputs, val_targets = valdata
test_inputs, test_targets = testdata
def print_performance(pred_func):
train_preds = pred_func(train_inputs)
val_preds = pred_func(val_inputs)
return r2(val_preds, val_targets)
def run_morgan_experiment():
loss_fun, pred_fun, net_parser = \
build_morgan_deep_net(model_params['fp_length'],
model_params['fp_depth'], vanilla_net_params)
num_weights = len(net_parser)
predict_func, trained_weights, conv_training_curve = \
train_nn(pred_fun, loss_fun, num_weights, train_inputs, train_targets,
train_params, validation_smiles=val_inputs, validation_raw_targets=val_targets)
return print_performance(predict_func)
def run_conv_experiment(model_params):
# Define the architecture of the network that sits on top of the fingerprints.
vanilla_net_params = dict(
layer_sizes=[model_params['fp_length'],
model_params['h1_size']], # One hidden layer.
normalize=True,
L2_reg=model_params['L2_reg'],
nll_func=rmse)
conv_layer_sizes = [model_params['conv_width']
] * model_params['fp_depth']
conv_arch_params = {
'num_hidden_features': conv_layer_sizes,
'fp_length': model_params['fp_length'],
'normalize': 1
}
loss_fun, pred_fun, conv_parser = \
build_conv_deep_net(conv_arch_params, vanilla_net_params, model_params['L2_reg'])
num_weights = len(conv_parser)
predict_func, trained_weights, conv_training_curve = \
train_nn(pred_fun, loss_fun, num_weights, train_inputs, train_targets,
train_params, validation_smiles=val_inputs, validation_raw_targets=val_targets)
test_predictions = predict_func(test_inputs)
return r2(test_predictions, test_targets)
fp_lengths = [7, 8, 9]
fp_depths = [6, 7, 8]
conv_widths = [30, 40, 50, 60]
h1_sizes = [100]
#fp_length: 7 fp_depth: 8 conv_width: 60 h1_size: 100
#Neural test R2: 0.9314066399774756
max_r2 = 0
fp_length_opt, fp_length_opt, conv_width_opt = fp_lengths[0], fp_depths[
0], conv_widths[0]
for fp_length in fp_lengths:
for fp_depth in fp_depths:
for conv_width in conv_widths:
for h1_size in h1_sizes:
model_params = dict(
fp_length=
fp_length, # Usually neural fps need far fewer dimensions than morgan.
fp_depth=
fp_depth, # The depth of the network equals the fingerprint radius.
conv_width=
conv_width, # Only the neural fps need this parameter.
h1_size=
h1_size, # Size of hidden layer of network on top of fps.
L2_reg=np.exp(-2))
test_r2_neural = run_conv_experiment(model_params)
if max_r2 < test_r2_neural:
fp_length_opt = fp_length
fp_depth_opt = fp_depth
conv_width_opt = conv_width
max_r2 = max(test_r2_neural, max_r2)
print("fp_length:", fp_length_opt, "fp_depth:", fp_depth_opt,
"conv_width:", conv_width_opt, "h1_size:", h1_size)
print("Neural test R2:", max_r2)
def plot(trained_weights):
print "Loading training data..."
traindata, valdata, testdata = load_data(task_params['data_file'],
(task_params['N_train'], task_params['N_valid'], task_params['N_test']),
input_name='smiles', target_name=task_params['target_name'])
train_smiles, train_targets = traindata
print "Convnet fingerprints with neural net"
conv_arch_params['return_atom_activations'] = True
output_layer_fun, parser, compute_atom_activations = \
build_convnet_fingerprint_fun(**conv_arch_params)
atom_activations, array_rep = compute_atom_activations(trained_weights, train_smiles)
if not os.path.exists('figures'): os.makedirs('figures')
parent_molecule_dict = {}
for mol_ix, atom_ixs in enumerate(array_rep['atom_list']):
for atom_ix in atom_ixs:
parent_molecule_dict[atom_ix] = mol_ix
atom_neighbor_list = construct_atom_neighbor_list(array_rep)
def get_neighborhood_ixs(array_rep, cur_atom_ix, radius):
# Recursive function to get indices of all atoms in a certain radius.
if radius == 0:
return set([cur_atom_ix])
else:
cur_set = set([cur_atom_ix])
for n_ix in atom_neighbor_list[cur_atom_ix]:
cur_set.update(get_neighborhood_ixs(array_rep, n_ix, radius-1))
return cur_set
# Recreate trained network.
nn_train_params, vanilla_net_params = parse_training_params(params)
conv_arch_params['return_atom_activations'] = False
_, _, combined_parser = \
build_conv_deep_net(conv_arch_params, vanilla_net_params, params['l2_penalty'])
net_loss_fun, net_pred_fun, net_parser = build_standard_net(**vanilla_net_params)
net_weights = combined_parser.get(trained_weights, 'net weights')
last_layer_weights = net_parser.get(net_weights, ('weights', 0))
for fp_ix in range(params['fp_length']):
print "FP {0} has linear regression coefficient {1}".format(fp_ix, last_layer_weights[fp_ix][0])
combined_list = []
for radius in all_radii:
fp_activations = atom_activations[radius][:, fp_ix]
combined_list += [(fp_activation, atom_ix, radius) for atom_ix, fp_activation in enumerate(fp_activations)]
unique_list = remove_duplicates(combined_list, key_lambda=lambda x: x[0])
combined_list = sorted(unique_list, key=lambda x: -x[0])
for fig_ix in range(num_figs_per_fp):
# Find the most-activating atoms for this fingerprint index, across all molecules and depths.
activation, most_active_atom_ix, cur_radius = combined_list[fig_ix]
most_activating_mol_ix = parent_molecule_dict[most_active_atom_ix]
highlight_list_our_ixs = get_neighborhood_ixs(array_rep, most_active_atom_ix, cur_radius)
highlight_list_rdkit = [array_rep['rdkit_ix'][our_ix] for our_ix in highlight_list_our_ixs]
print "radius:", cur_radius, "atom list:", highlight_list_rdkit, "activation", activation
draw_molecule_with_highlights(
"figures/fp_{0}_highlight_{1}.pdf".format(fp_ix, fig_ix),
train_smiles[most_activating_mol_ix],
highlight_atoms=highlight_list_rdkit)
def fit_fingerprints(task_params, model_params, train_params, verbose):
if verbose:
print(
"Loading data from '{data_fname}' with\n\tsmiles column: '{smiles_column}'\n\ttarget column: '{target_column}'\n\tN_train: {N_train}\n\tN_validate: {N_validate}\n\tN_test: {N_test}\n"
.format(**task_params))
data = load_data(filename=task_params['data_fname'],
sizes=(task_params['N_train'], task_params['N_validate'],
task_params['N_test']),
input_name=task_params['smiles_column'],
target_name=task_params['target_column'])
if verbose:
print(
"Building fingerprint function of length {fp_length} as a convolutional network with width {fp_width} and depth {fp_depth} ..."
.format(**model_params))
# Build deep convolutional neural network that when instantiated
# with weights, take a list of smiles produces fingerprint vectors
# for each.
# weights type: WeightsParser
# smiles type: Iterable[str]
# output type: ndarray[??] # the see output_layer_fun_and_atom_activations function
# fp_func type: Callable[[weights, smiles], output]
# fp_parser type: WeightsParser
fp_func, fp_parser = \
build_convnet_fingerprint_fun(
num_hidden_features = [model_params['fp_width']] * model_params['fp_depth'],
fp_length = model_params['fp_length'],
normalize = True)
if verbose:
print("Building regression network ... ")
# Builds a deep convolutional neural netowrk that stacks neural
# fingerprint network on top of a vanilla convolutional network
# with regularlized L2 loss function underneath
# loss_fun type: Callable[[weights, smiles, targets], numeric]
# pred_fun type: Callable[[weights, smiles], np.array]
# combined_parser: WeightsParser
net_params = dict(
layer_sizes=[model_params['fp_length'], model_params['h1_size']],
normalize=True,
L2_reg=np.exp(model_params['log_l2_penalty']),
nll_func=model_params['nll_func'])
loss_fun, pred_fun, combined_parser = \
build_fingerprint_deep_net(
net_params=net_params,
fingerprint_func=fp_func,
fp_parser=fp_parser,
fp_l2_penalty=np.exp(model_params['log_l2_penalty']))
if verbose:
print("Training model ...")
# Train the full network for the activity using the training data
# optimizing the loss over the validation data
# predict_func type: Callable[[smiles], np.array]
# trained_weights type: np.ndarray
# training_curve type: Iterable[numeric]
predict_func, trained_weights, training_curve = \
train_nn(
pred_fun=pred_fun,
loss_fun=loss_fun,
nll_func_name=model_params['nll_func_name'],
nll_func=model_params['nll_func'],
num_weights=len(combined_parser),
train_smiles=data[0][0],
train_raw_targets=data[0][1],
train_params=train_params,
seed=task_params['seed'],
validation_smiles=data[1][0],
validation_raw_targets=data[1][1])
if verbose:
print_performance(target_name=task_params['target_column'],
predict_func=predict_func,
nll_func_name=model_params['nll_func_name'],
data=data)
trained_fp_weights = combined_parser.get(trained_weights,
'fingerprint weights')
return trained_fp_weights, training_curve
