Update qm7_ANI.py (0a718810) · Commits · 钟慕尧 / deepchem

examples/qm7/qm7_ANI.py

+4 −2

Original line number	Diff line number	Diff line
		@@ -11,6 +11,7 @@ import tensorflow as tf
		tf.set_random_seed(123)
		import deepchem as dc
		import os
		import tempfile

		HARTREE_TO_KCAL_PER_MOL = 627.509

		@@ -53,7 +54,7 @@ metric = [
		dc.metrics.Metric(dc.metrics.pearson_r2_score, mode="regression")
		]

		model_dir = '/home/zqwu/deepchem/examples/qm7/ANI1_model'
		model_dir = tempfile.mkdtemp()

		lr_scedule = [1e-3, 1e-4, 1e-5, 3e-6, 1e-6, 3e-7, 1e-7, 3e-8, 1e-8, 3e-9, 1e-9]

		@@ -72,6 +73,7 @@ for lr in lr_scedule:
		use_queue=False,
		mode="regression",
		model_dir=model_dir)
		if lr < 1e-3:
		model.restore()
		model.fit(train, nb_epoch=10)
		local_ct = 0