merged with new master

"""

Script that trains multitask models on Tox21 dataset.

"""

from __future__ import print_function

from __future__ import division

from __future__ import unicode_literals

import os

import shutil

import numpy as np

import deepchem as dc

from tox21_datasets import load_tox21

# Only for debug!

np.random.seed(123)

# Load Tox21 dataset

n_features = 1024

tox21_tasks, tox21_datasets, transformers = load_tox21()

train_dataset, valid_dataset, test_dataset = tox21_datasets

# Fit models

metric = dc.metrics.Metric(dc.metrics.roc_auc_score, np.mean,

                           mode="classification")

tensorflow_model = dc.models.TensorflowLogisticRegression(

    len(tox21_tasks), n_features, learning_rate=0.006, penalty = 0.05,

    weight_init_stddevs=[0.002],batch_size=32, verbosity="high")

model = dc.models.TensorflowModel(tensorflow_model)

# Fit trained model

model.fit(train_dataset,nb_epoch = 50)

model.save()

print("Evaluating model")

train_scores = model.evaluate(train_dataset, [metric], transformers)

valid_scores = model.evaluate(valid_dataset, [metric], transformers)

print("Train scores")

print(train_scores)

print("Validation scores")

print(valid_scores)