Commit 7f4328a3 authored by miaecle's avatar miaecle
Browse files

chembl into benchmark

parent aaffb2be
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+5 −3
Original line number Diff line number Diff line
@@ -50,6 +50,7 @@ from kaggle.kaggle_datasets import load_kaggle
from delaney.delaney_datasets import load_delaney
from nci.nci_datasets import load_nci
from pdbbind.pdbbind_datasets import load_pdbbind_grid
from chembl.chembl_datasets import load_chembl

def benchmark_loading_datasets(hyper_parameters, 
                               dataset='tox21', model='tf', split=None,
@@ -75,7 +76,7 @@ def benchmark_loading_datasets(hyper_parameters,
  
  if dataset in ['muv', 'pcba', 'tox21', 'sider', 'toxcast']:
    mode = 'classification'
  elif dataset in ['kaggle', 'delaney', 'nci','pdbbind']:
  elif dataset in ['kaggle', 'delaney', 'nci', 'pdbbind', 'chembl']:
    mode = 'regression'
  else:
    raise ValueError('Dataset not supported')
@@ -113,7 +114,8 @@ def benchmark_loading_datasets(hyper_parameters,
                       'pcba': load_pcba, 'nci': load_nci,
                       'sider': load_sider, 'toxcast': load_toxcast,
                       'kaggle': load_kaggle, 'delaney': load_delaney,
                       'pdbbind': load_pdbbind_grid}
                       'pdbbind': load_pdbbind_grid,
                       'chembl': load_chembl}
  
  print('-------------------------------------')
  print('Benchmark %s on dataset: %s' % (model, dataset))
@@ -525,7 +527,7 @@ if __name__ == '__main__':
              'tf_regression', 'graphconvreg']
  if len(datasets) == 0:
    datasets = ['tox21', 'sider', 'muv', 'toxcast', 'pcba', 
                'delaney', 'nci', 'kaggle', 'pdbbind']
                'delaney', 'nci', 'kaggle', 'pdbbind', 'chembl']

  #input hyperparameters
  #tf: dropouts, learning rate, layer_sizes, weight initial stddev,penalty,