Model restore example (936cf801) · Commits · 钟慕尧 / deepchem

examples/model_restore/chemception_model.py

+4 −0

Original line number	Diff line number	Diff line
		@@ -12,7 +12,11 @@ delaney_tasks, delaney_datasets, transformers = dc.molnet.load_delaney(
		featurizer='smiles2img', split='index', img_spec="engd")
		train_dataset, valid_dataset, test_dataset = delaney_datasets

		<<<<<<< HEAD
		# Get Metric
		=======
		# Get Metric
		>>>>>>> Model restore example
		metric = dc.metrics.Metric(dc.metrics.pearson_r2_score, np.mean)

		model = dc.models.ChemCeption(

+11 −0

Original line number	Diff line number	Diff line
		@@ -2,13 +2,24 @@ import deepchem as dc
		import rdkit.Chem as Chem

		model = dc.models.ChemCeption(
		<<<<<<< HEAD
		img_spec="engd", n_tasks=1, model_dir="./model", mode="regression")
		=======
		img_spec="engd",
		n_tasks=1,
		model_dir="./model",
		mode="regression")
		>>>>>>> Model restore example
		model.restore()

		smiles = "CCCCC"
		featurizer = dc.feat.SmilesToImage(img_spec="engd", img_size=80, res=0.5)
		<<<<<<< HEAD
		dataset = dc.data.NumpyDataset(
		featurizer.featurize([Chem.MolFromSmiles(smiles)]))
		=======
		dataset = dc.data.NumpyDataset(featurizer.featurize([Chem.MolFromSmiles(smiles)]))
		>>>>>>> Model restore example
		prediction = model.predict(dataset)
		print("smiles: %s" % smiles)
		print("prediction: %s" % str(prediction))