Dear,when I run the programm,which generates the errors.I also check the “molnet_loader.py”,acturally the featurizer=‘MP’ doesn’t exsit.I don’t known how to run it.Could you help me?Thanks!
%load qm8_MPNN.py
“”"
Script that trains MPNN models on qm8 dataset.
“”"
from future import print_function
from future import division
from future import unicode_literals
import numpy as np
np.random.seed(123)
import tensorflow as tf
tf.random.set_seed(123)
import deepchem as dc
Load QM8 dataset
tasks, datasets, transformers = dc.molnet.load_qm8(featurizer=‘MP’)
train_dataset, valid_dataset, test_dataset = datasets
Fit models
metric = [dc.metrics.Metric(dc.metrics.pearson_r2_score, mode=“regression”)]
Batch size of models
batch_size = 32
n_atom_feat = 70
n_pair_feat = 8
model = dc.models.MPNNModel(
len(tasks),
n_atom_feat=n_atom_feat,
n_pair_feat=n_pair_feat,
T=5,
M=10,
batch_size=batch_size,
learning_rate=0.0001,
use_queue=False,
mode=“regression”)
Fit trained model
model.fit(train_dataset, nb_epoch=100)
print(“Evaluating model”)
train_scores = model.evaluate(train_dataset, regression_metric, transformers)
valid_scores = model.evaluate(valid_dataset, regression_metric, transformers)
test_scores = model.evaluate(test_dataset, regression_metric, transformers)
print(“Train scores”)
print(train_scores)
print(“Validation scores”)
print(valid_scores)
print(“Test scores”)
print(test_scores)
