Commit 741b002f authored by miaecle's avatar miaecle
Browse files

qm9 per_task

parent aef96a82

deepchem/metrics/__init__.py

+1 −1
Original line number Diff line number Diff line
@@ -183,7 +183,7 @@ class Metric(object): 
                     w=None,

                     n_classes=2,

                     filter_nans=True,

                     per_task_metrics=False):

                     per_task_metrics=True):

    """Compute a performance metric for each task.



    Parameters

deepchem/models/tensorgraph/.graph_layers.py.swp

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deepchem/molnet/load_function/qm9_datasets.py

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@@ -34,8 +34,8 @@ def load_qm9(featurizer='CoulombMatrix', split='random', reload=True): 
      )



  qm9_tasks = [

      "A", "B", "C", "mu", "alpha", "homo", "lumo", "gap", "r2", "zpve", "cv",

      "u0_atom", "u298_atom", "h298_atom", "g298_atom"

      "mu", "alpha", "homo", "lumo", "gap", "r2", "zpve", "cv",

      "u0", "u298", "h298", "g298"

  ]



  if reload:

examples/benchmark2.py

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@@ -199,7 +199,7 @@ for dataset in datasets: 
            for i in train_score[model_name]:

              output_line = [

                dataset, str(split), mode, model_name, i, 'train',

                train_score[model_name][i], 'valid', valid_score[model_name][i],

                'test', test_score[model_name][i]

                str(train_score[model_name]), 'valid', str(valid_score[model_name]),

                'test', str(test_score[model_name])

              ]

              writer.writerow(output_line)

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