Commit 30a5d79f authored by Bharath Ramsundar's avatar Bharath Ramsundar
Browse files

Potential fixes

parent 22a54ea2
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+1 −8
Original line number Diff line number Diff line
@@ -81,14 +81,7 @@ class HyperparamOpt(object):
        model = self.model_class(
            self.tasks, self.task_types, model_params, model_dir,
            verbosity=self.verbosity)
      ####################################################### DEBUG
      if "pad_batches" in model_params:
        pad_batches = model_params["pad_batches"]
      else:
        pad_batches = False
      ####################################################### DEBUG
        
      model.fit(train_dataset, pad_batches=pad_batches)
      model.fit(train_dataset)
      model.save()
    
      evaluator = Evaluator(model, valid_dataset, output_transformers)
+6 −1
Original line number Diff line number Diff line
@@ -20,6 +20,7 @@ from deepchem.transformers import undo_grad_transforms
from deepchem.utils.save import load_from_disk
from deepchem.utils.save import save_to_disk
from deepchem.utils.save import log
from deepchem.datasets import pad_batch


class Model(object):
@@ -119,11 +120,15 @@ class Model(object):
    for epoch in range(self.model_params["nb_epoch"]):
      log("Starting epoch %s" % str(epoch+1), self.verbosity)
      losses = []
      for (X_batch, y_batch, w_batch, _) in dataset.iterbatches(
      for (X_batch, y_batch, w_batch, ids_batch) in dataset.iterbatches(
          batch_size, pad_batches=pad_batches):
        if self.fit_transformers:
          X_batch, y_batch, w_batch = self.transform_on_batch(X_batch, y_batch,
                                            w_batch)
        if pad_batches:
          X_batch, y_batch, w_batch, ids_batch = pad_batch(
              batch_size, X_batch, y_batch, w_batch, ids_batch)
        
        losses.append(self.fit_on_batch(X_batch, y_batch, w_batch))
      log("Avg loss for epoch %d: %f"
          % (epoch+1,np.array(losses).mean()),self.verbosity)