GraphGONet.py
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# Useful packages
import torch
import torch.nn as nn
import torch_geometric
import networkx as nx
from torchvision import transforms
from base_model import Net
import torch.nn.functional as F
from captum.attr import LayerGradientXActivation
import matplotlib.pyplot as plt
import seaborn
import numpy as np
import pandas as pd
from math import *
from utils import *
import os
import pickle
import time
import sys
import argparse
import json
import warnings
from tqdm import tqdm
import pdb
def train(args):
warnings.filterwarnings("ignore")
# Load the data
print("Loading the input gene data...")
start = time.time()
loaded = np.load(os.path.join(args.dir_files,"genes_annotated.npz"))
adj_mat_fc1 = loaded["mask"]
trainset = GeneExpressionDataset(file_name=os.path.join(args.dir_data,"X_train.npz"),n_samples=args.n_samples,mask_features = adj_mat_fc1,transform=transforms.Compose([ToTensor()]),n_classes=args.n_classes, class_weights= args.class_weight)
if args.n_samples:
print("#Train samples: {}".format(args.n_samples))
else:
print("#Train samples: {}".format(trainset.X.shape[0]))
validset = GeneExpressionDataset(file_name=os.path.join(args.dir_data,"X_val.npz"),mask_features = adj_mat_fc1,transform=transforms.Compose([ToTensor()]),n_classes=args.n_classes)
if args.processing=="train_and_evaluate":
testset = GeneExpressionDataset(file_name=os.path.join(args.dir_data,"X_test.npz"),mask_features = adj_mat_fc1,transform=transforms.Compose([ToTensor()]),n_classes=args.n_classes)
trainloaderGE = torch.utils.data.DataLoader(trainset, batch_size=args.batch_size,shuffle=True, num_workers=0)
validloaderGE = torch.utils.data.DataLoader(validset, batch_size=args.batch_size,shuffle=True, num_workers=0)
if args.processing=="train_and_evaluate":
testloaderGE = torch.utils.data.DataLoader(testset, batch_size=args.batch_size,shuffle=False, num_workers=0)
end = time.time()
elapsed = end - start
print("Total time: {}h {}min {}sec".format(time.gmtime(elapsed).tm_hour,
time.gmtime(elapsed).tm_min,
time.gmtime(elapsed).tm_sec))
# Load the useful files to build the architecture
print("Processing the GO layers...")
start = time.time()
connection_matrix = pd.read_csv(os.path.abspath(os.path.join(args.dir_files,"matrix_connection_{}.csv".format(args.type_graph))),index_col=0)
graph = nx.read_gpickle(os.path.join(args.dir_files,"gobp-{}-converted".format(args.type_graph))) #read the GO graph wich will be converted into the hidden layers of the network
graph = from_networkx(graph, dim_inital_node_embedding=args.dim_init,label=args.n_classes)
n_samples = trainset.X.shape[0]
data_list = [graph.clone() for i in np.arange(n_samples)] #the same network architecture is used accross the patients from the same dataset
trainloaderGraph = DataLoader(data_list, batch_size=args.batch_size,shuffle=False)
n_samples = validset.X.shape[0]
data_list = [graph.clone() for i in np.arange(n_samples)]
validloaderGraph = DataLoader(data_list, batch_size=args.batch_size,shuffle=False)
if args.processing=="train_and_evaluate":
n_samples = testset.X.shape[0]
data_list = [graph.clone() for i in np.arange(n_samples)]
testloaderGraph = DataLoader(data_list, batch_size=args.batch_size,shuffle=False)
end = time.time()
elapsed=end - start
print("Total time: {}h {}min {}sec".format(time.gmtime(elapsed).tm_hour,
time.gmtime(elapsed).tm_min,
time.gmtime(elapsed).tm_sec))
# Launch the model
print("Launching the learning")
device = torch.device(args.device)
model = Net(n_genes=args.n_inputs,n_nodes=args.n_nodes,n_nodes_annot=args.n_nodes_annotated,n_nodes_emb=args.dim_init,n_classes=args.n_classes,
n_prop1=args.n_prop1,adj_mat_fc1=connection_matrix.values,selection=args.selection_op,ratio=args.selection_ratio).to(device)
print(model)
print("(model mem allocation) - Memory available : {:.2e}".format(torch.cuda.memory_reserved(0)-torch.cuda.memory_allocated(0)))
if args.optimizer=="adam":#specify the optimizer
optimizer = torch.optim.Adam(model.parameters(), lr=args.lr)
elif args.optimizer=="rmsprop":
optimizer = torch.optim.RMSprop(model.parameters(), lr=args.lr)
elif args.optimizer=="momentum":
optimizer = torch.optim.SGD(model.parameters(), lr=args.lr, momentum=0.9)
if args.n_classes<2:
output_fn = torch.nn.Sigmoid()
if args.class_weight:
loss_fn = torch.nn.BCEWithLogitsLoss(pos_weight=trainset.class_weight[1].to(device)) #TO CHECK
else:
loss_fn = torch.nn.BCEWithLogitsLoss()
else:
output_fn = torch.nn.Softmax(dim=1)
if args.class_weight:
loss_fn = torch.nn.CrossEntropyLoss(weight=trainset.class_weight.to(device))
else:
loss_fn = torch.nn.CrossEntropyLoss()
if args.es:
early_stopping = EarlyStopping(patience=args.patience, verbose=True,delta=args.delta)
acc_valid , loss_valid, acc_train, loss_train = [],[],[],[]
start = time.time()
for epoch in tqdm(range(args.n_epochs)):
# Training
model.train()
idx=0
for batch,batchGraph in zip(trainloaderGE,trainloaderGraph):
batchGE,labels=batch
batchGE=batchGE.to(device)
labels=labels.to(device)
batchGraph=batchGraph.to(device)
if (epoch==0) & (idx==0):
print("(data mem allocation) - Memory available : {:.2e}".format(torch.cuda.memory_reserved(0)-torch.cuda.memory_allocated(0)))
optimizer.zero_grad()
out = model(transcriptomic_data=batchGE,graph_data=batchGraph)
loss = loss_fn(out, labels)
loss.backward()
if (epoch==0) & (idx==0):
print("(loss mem allocation) - Memory available : {:.2e}".format(torch.cuda.memory_reserved(0)-torch.cuda.memory_allocated(0)))
with torch.no_grad():
model.fc1.weight.grad.mul_(model.adj_mat_fc1)
optimizer.step()
if not(args.display_step):
if idx==0:
t_loss = loss.view(1).item()
t_out = output_fn(out).detach().cpu().numpy()
if args.n_classes>=2:
t_out=t_out.argmax(axis=1)
ground_truth = labels.detach().cpu().numpy()
else:
t_loss = np.hstack((t_loss,loss.item()))
if args.n_classes>=2:
t_out = np.hstack((t_out,output_fn(out).argmax(axis=1).detach().cpu().numpy()))
else:
t_out = np.hstack((t_out,output_fn(out).detach().cpu().numpy()))
ground_truth = np.hstack((ground_truth,labels.detach().cpu().numpy()))
idx+=1
if not(args.display_step):
acc_train.append(get_accuracy(ground_truth,t_out,n_classes=args.n_classes))
loss_train.append(np.mean(t_loss))
# Compute loss and accuracy after an epoch on the train and valid set
model.eval()
with torch.no_grad():
idx = 0
for batch,batchGraph in zip(validloaderGE,validloaderGraph):
batchGE,labels=batch
batchGE=batchGE.to(device)
labels=labels.to(device)
batchGraph=batchGraph.to(device)
if idx==0:
t_out = model(transcriptomic_data=batchGE,graph_data=batchGraph)
t_loss = loss_fn(t_out, labels).view(1).item()
t_out = output_fn(t_out).detach().cpu().numpy()
if args.n_classes>=2:
t_out=t_out.argmax(axis=1)
ground_truth = labels.detach().cpu().numpy()
else:
out = model(transcriptomic_data=batchGE,graph_data=batchGraph)
t_loss = np.hstack((t_loss,loss_fn(out, labels).item()))
if args.n_classes>=2:
t_out = np.hstack((t_out,output_fn(out).argmax(axis=1).detach().cpu().numpy()))
else:
t_out = np.hstack((t_out,output_fn(out).detach().cpu().numpy()))
ground_truth = np.hstack((ground_truth,labels.detach().cpu().numpy()))
idx+=1
acc_valid.append(get_accuracy(ground_truth,t_out,n_classes=args.n_classes))
loss_valid.append(np.mean(t_loss))
if (args.display_step and (((epoch+1) % args.display_step == 0) or (epoch==0))) :
with torch.no_grad():
idx = 0
for batch,batchGraph in zip(trainloaderGE,trainloaderGraph):
batchGE,labels=batch
batchGE=batchGE.to(device)
labels=labels.to(device)
batchGraph=batchGraph.to(device)
if idx==0:
t_out = model(transcriptomic_data=batchGE,graph_data=batchGraph)
t_loss = loss_fn(t_out, labels).view(1).item()
t_out = output_fn(t_out).detach().cpu().numpy()
if args.n_classes>=2:
t_out=t_out.argmax(axis=1)
ground_truth = labels.detach().cpu().numpy()
else:
out = model(transcriptomic_data=batchGE,graph_data=batchGraph)
t_loss = np.hstack((t_loss,loss_fn(out, labels).item()))
if args.n_classes>=2:
t_out = np.hstack((t_out,output_fn(out).argmax(axis=1).detach().cpu().numpy()))
else:
t_out = np.hstack((t_out,output_fn(out).detach().cpu().numpy()))
ground_truth = np.hstack((ground_truth,labels.detach().cpu().numpy()))
idx+=1
acc_train.append(get_accuracy(ground_truth,t_out,n_classes=args.n_classes))
loss_train.append(np.mean(t_loss))
print('| Epoch: {}/{} | Train: Loss {:.4f} Accuracy : {:.4f} '\
'| Test: Loss {:.4f} Accuracy : {:.4f}\n'.format(epoch+1,args.n_epochs,loss_train[epoch],acc_train[epoch],loss_valid[epoch],acc_valid[epoch]))
if args.es:
early_stopping(loss_valid[epoch], model)
if early_stopping.early_stop:
print("Early stopping")
print('| Epoch: {}/{} | Train: Loss {:.4f} Accuracy : {:.4f} '\
'| Test: Loss {:.4f} Accuracy : {:.4f}\n'.format(epoch+1,args.n_epochs,loss_train[epoch],acc_train[epoch],loss_valid[epoch],acc_valid[epoch]))
args.n_epochs = epoch + 1
break
if args.processing=="train_and_evaluate":
model.eval()
with torch.no_grad():
idx = 0
for batch,batchGraph in zip(testloaderGE,testloaderGraph):
batchGE,labels=batch
batchGE=batchGE.to(device)
labels=labels.to(device)
batchGraph=batchGraph.to(device)
if idx==0:
t_out = model(transcriptomic_data=batchGE,graph_data=batchGraph)
t_loss = loss_fn(t_out, labels).view(1).item()
t_out = output_fn(t_out).detach().cpu().numpy()
if args.n_classes>=2:
t_out=t_out.argmax(axis=1)
ground_truth = labels.detach().cpu().numpy()
else:
out = model(transcriptomic_data=batchGE,graph_data=batchGraph)
t_loss = np.hstack((t_loss,loss_fn(out, labels).item()))
if args.n_classes>=2:
t_out = np.hstack((t_out,output_fn(out).argmax(axis=1).detach().cpu().numpy()))
else:
t_out = np.hstack((t_out,output_fn(out).detach().cpu().numpy()))
ground_truth = np.hstack((ground_truth,labels.detach().cpu().numpy()))
idx+=1
acc_test = get_accuracy(ground_truth,t_out,n_classes=args.n_classes)
loss_test = np.mean(t_loss)
performances = {
'loss_train':loss_train,'loss_valid':loss_valid,'loss_test':loss_test,
'acc_train':acc_train,'acc_valid':acc_valid,'acc_test':acc_test
}
else:
performances = {
'loss_train':loss_train,'loss_valid':loss_valid,
'acc_train':acc_train,'acc_valid':acc_valid
}
if args.save: torch.save(model.state_dict(), os.path.join(args.dir_save,args.checkpoint))
end = time.time()
elapsed=end - start
print("Total time: {}h {}min {}sec ".format(time.gmtime(elapsed).tm_hour,
time.gmtime(elapsed).tm_min,
time.gmtime(elapsed).tm_sec))
args.learning_time = elapsed
return performances
def main():
# Experiment setting
parser = argparse.ArgumentParser()
# -- Configuration of the environnement --
parser.add_argument('--dir_log', type=str, default="log", help="dir_log")
parser.add_argument('--dir_files', type=str, default='files', help='repository for all the files needed for the training and the evaluation')
parser.add_argument('--dir_data', type=str, default='data', help='repository of the dataset')
parser.add_argument('--file_extension', type=int, default=None, help="option to save different models with the same setting")
parser.add_argument('--save', action='store_true', help="Do you need to save the model?")
parser.add_argument('--restore', action='store_true', help="Do you want to restore a previous model?")
parser.add_argument('--processing', type=str, default="train_and_evaluate", help="What to do with the model? {train,train_and_evaluate,evaluate,predict}")
# -- Architecture of the neural network --
parser.add_argument('--type_graph', type=str, default="truncated", help='type of GO graph considered (truncated,entire)')
parser.add_argument('--n_samples', type=int, default=None, help="number of samples to use")
parser.add_argument('--n_inputs', type=int, default=36834, help="number of features")
parser.add_argument('--n_nodes', type=int, default=10663, help="number of nodes of GO graph")
parser.add_argument('--n_nodes_annotated', type=int, default=8249, help="number of nodes annotated with the genes")
parser.add_argument('--dim_init', type=int, default=1, help="initial dimension")
parser.add_argument('--n_prop1', type=int, default=1, help="dimension after propagation")
parser.add_argument('--n_classes', type=int, default=1, help="number of classes")
# -- Learning and Hyperparameters --
parser.add_argument('--selection_op', type=str, default=None, help='type of selection (random,top)')
parser.add_argument('--selection_ratio', type=float, default=0.5, help='selection ratio')
parser.add_argument('--optimizer', type=str, default='adam', help="optimizer {adam, momentum, adagrad, rmsprop}")
parser.add_argument('--lr', type=float, default=0.001, help='learning rate')
parser.add_argument('--es', action='store_true', help=' set earlystopping')
parser.add_argument('--patience', type=int, default=10, help='patience for earlystopping')
parser.add_argument('--delta', type=float, default=0.001, help='delta for earlystopping')
parser.add_argument('--batch_size', type=int, default=64, help="the number of examples in a batch")
parser.add_argument('--n_epochs', type=int, default=50, help='maximum number of epochs')
parser.add_argument('--display_step', type=int, default=None, help="when to print the performances")
parser.add_argument('--device', type=str, default='cuda', help="GPU device (cpu,cuda)")
parser.add_argument('--class_weight', action='store_true', help="balance imbalance data?")
args = parser.parse_args()
args.checkpoint = "model.pt"
if not(os.path.isdir(args.dir_log)):
os.mkdir(args.dir_log)
if args.selection_op:
args.dir_save=os.path.join(args.dir_log,'GraphGONet_SELECTOP={}_SELECTRATIO={}'.format(args.selection_op,args.selection_ratio))
else:
args.dir_save=os.path.join(args.dir_log,'GraphGONet_SELECTOP={}'.format(args.selection_op))
if args.n_samples:
args.dir_save+="_N_SAMPLES={}".format(args.n_samples)
if args.file_extension:
args.dir_save+="_{}".format(args.file_extension)
if args.processing=="train" or args.processing=="train_and_evaluate":
start_full = time.time()
if not(os.path.isdir(args.dir_save)):
os.mkdir(args.dir_save)
performances = train(args)
with open(os.path.join(args.dir_save,'model_args.txt'), 'w') as f:
json.dump(args.__dict__, f, indent=2)
with open(os.path.join(args.dir_save,"histories.txt"), "wb") as fp:
#Pickling
pickle.dump(performances, fp)
end = time.time()
elapsed =end - start_full
print("Total time full process: {}h {}min {}sec".format(time.gmtime(elapsed).tm_hour,
time.gmtime(elapsed).tm_min,
time.gmtime(elapsed).tm_sec))
# elif FLAGS.processing=="evaluate":
# evaluate(dir_save=dir_save)
# elif FLAGS.processing=="predict":
# np.savez_compressed(os.path.join(dir_save,'y_test_hat'),y_hat=predict(dir_save=dir_save))
if __name__ == "__main__":
main()