Commit 4517281a authored by Bharath Ramsundar's avatar Bharath Ramsundar
Browse files

Potential fixes

parent 59615278

deepchem/hyperparameters/__init__.py

+2 −2
Original line number Diff line number Diff line
@@ -79,7 +79,7 @@ class HyperparamOpt(object): 
      multitask_scores = evaluator.compute_model_performance(

          [metric], valid_csv_out.name, valid_stats_out)

      valid_score = multitask_scores[metric.name]

      all_scores[hyperparameter_tuple] = valid_score

      all_scores[str(hyperparameter_tuple)] = valid_score

    

      if (use_max and valid_score >= best_validation_score) or (

          not use_max and valid_score <= best_validation_score):
@@ -105,7 +105,7 @@ class HyperparamOpt(object): 
    train_stats_out = tempfile.NamedTemporaryFile()

    train_evaluator = Evaluator(best_model, train_dataset, output_transformers)

    multitask_scores = train_evaluator.compute_model_performance(

        [metric], train_csv_out, train_stats_out)

        [metric], train_csv_out.name, train_stats_out)

    train_score = multitask_scores[metric.name]

    log("Best hyperparameters: %s" % str(best_hyperparams),

        self.verbosity, "low")

deepchem/models/tensorflow_models/__init__.py

+4 −2
Original line number Diff line number Diff line
@@ -331,8 +331,10 @@ class TensorflowGraph(object): 


        logging.info('Eval batch took %g seconds', time.time() - start)



        labels = np.array(from_one_hot(

            np.squeeze(np.concatenate(labels)), axis=-1))

        #labels = np.array(from_one_hot(

        #    np.squeeze(np.concatenate(labels)), axis=-1))

        labels = np.squeeze(np.concatenate(labels)) 

        labels = np.array(labels)[:, 1]



    return np.copy(labels)

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