def test(loader):
model.eval()
error = 0
loss = 0
total_atoms = 0
with torch.no_grad():
for data in loader:
data = data.to(device)
atoms = data.mask.sum().item()
pred = model(data)
loss += loss_functions.MSE_loss(pred, data.y, data.mask)
error += loss_functions.MAE_loss(pred, data.y, data.mask)
total_atoms += atoms
return float(error) / total_atoms, float(loss) / total_atoms
def train(epoch):
model.train()
loss_all = 0
total = 0
# note that the number of atoms exceeds the number of carbons, and therefore there will be many zeros
for i, data in enumerate(train_loader):
data = data.to(device)
optimizer.zero_grad()
target = torch.FloatTensor(data.y).to(device)
mask = torch.FloatTensor(data.mask).to(device)
loss = loss_functions.MSE_loss(model(data), target, mask)
loss.backward()
loss_all += loss
optimizer.step()
total += 1
return float(loss_all) / total
def train(epoch):
model.train()
loss_all = 0
total_atoms = 0
# note that the number of atoms exceeds the number of carbons, and therefore there will be many zeros
for i, data in enumerate(train_loader):
data = data.to(device)
optimizer.zero_grad()
atoms = data.mask.sum().item()
pred = model(data)
loss = loss_functions.MSE_loss(pred, data.y, data.mask)
loss.backward()
loss_all += loss
optimizer.step()
total_atoms += atoms
return float(loss_all) / total_atoms
