Project: neural_reaction_fingerprint Author: jnwei File: (license) View Source Project

def collect_test_losses(num_folds):
    # Run this after CV results are in. e.g:
    # python -c "from deepmolecule.util import collect_test_losses; collect_test_losses(10)"
    results = {}
    for net_type in ['conv', 'morgan']:
        results[net_type] = []
        for expt_ix in range(num_folds):
            fname = "Final_test_loss_{0}_{1}".format(expt_ix, net_type)
                with open(fname) as f:
            except IOError:
                print "Couldn't find file {0}".format(fname)

    print "Results are:"
    print results
    print "Means:"
    print {k : np.mean(v) for k, v in results.iteritems()}
    print "Std errors:"
    print {k : np.std(v) / np.sqrt(len(v) - 1) for k, v in results.iteritems()}
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