Training Amazon SageMaker models for molecular property prediction by using DGL with PyTorch backend

The Amazon SageMaker Python SDK makes it easy to train Deep Graph Library (DGL) models. In this example, you train a simple graph neural network for molecular toxicity prediction by using DGL and the Tox21 dataset.

The dataset contains qualitative toxicity measurements for 8,014 compounds on 12 different targets, including nuclear receptors and stress-response pathways. Each target yields a binary classification problem. You can model the problem as a graph classification problem.


Define a few variables that you need later in the example.

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import sagemaker
from sagemaker import get_execution_role
from sagemaker.session import Session

# Setup session
sess = sagemaker.Session()

# S3 bucket for saving code and model artifacts.
# Feel free to specify a different bucket here if you wish.
bucket = sess.default_bucket()

# Location to put your custom code.
custom_code_upload_location = "customcode"

# IAM execution role that gives Amazon SageMaker access to resources in your AWS account.
# You can use the Amazon SageMaker Python SDK to get the role from the notebook environment.
role = get_execution_role()

Training Script provides all the code you need for training a molecular property prediction model by using Amazon SageMaker.

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Bring Your Own Image for Amazon SageMaker

In this example, you need rdkit library to handle the tox21 dataset. The DGL CPU and GPU Docker has the rdkit library pre-installed at Dockerhub under dgllib registry (namely, dgllib/dgl-sagemaker-cpu:dgl_0.4_pytorch_1.2.0_rdkit for CPU and dgllib/dgl-sagemaker-gpu:dgl_0.4_pytorch_1.2.0_rdkit for GPU). You can pull the image yourself according to your requirement and push it into your AWS ECR. Following script helps you to do so. You can skip this step if you have already prepared your DGL Docker image in your Amazon Elastic Container Registry (Amazon ECR).

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# For CPU default_docker_name="dgllib/dgl-sagemaker-cpu:dgl_0.4_pytorch_1.2.0_rdkit"
docker pull $default_docker_name


# For CPU docker build -t $docker_name -f gcn_tox21_cpu.Dockerfile .
docker build -t $docker_name -f gcn_tox21_gpu.Dockerfile .

account=$(aws sts get-caller-identity --query Account --output text)
echo $account
region=$(aws configure get region)

# If the repository doesn't exist in ECR, create it.
aws ecr describe-repositories --repository-names "${docker_name}" > /dev/null 2>&1
if [ $? -ne 0 ]
    aws ecr create-repository --repository-name "${docker_name}" > /dev/null

# Get the login command from ECR and execute it directly
$(aws ecr get-login --region ${region} --no-include-email)

docker tag ${docker_name} ${fullname}
docker push ${fullname}

The Amazon SageMaker Estimator class

The Amazon SageMaker Estimator allows you to run a single machine in Amazon SageMaker, using CPU or GPU-based instances.

When you create the estimator, pass in the file name of the training script and the name of the IAM execution role. Also provide a few other parameters. train_instance_count and train_instance_type determine the number and type of SageMaker instances that will be used for the training job. The hyperparameters can be passed to the training script via a dict of values. See for how they are handled.

The entrypoint of Amazon SageMaker Docker (e.g., dgllib/dgl-sagemaker-gpu:dgl_0.4_pytorch_1.2.0_rdkit) is a train script under /usr/bin/. The train script inside dgl docker image provided above will try to get the real entrypoint from the hyperparameters (with the key ‘entrypoint’) and run the real entrypoint under ‘training-code’ data channel (/opt/ml/input/data/training-code/) .

For this example, choose one ml.p3.2xlarge instance. You can also use a CPU instance such as ml.c4.2xlarge for the CPU image. You can also add a task_tag with value ‘DGL’ to help tracking the task.

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import boto3

# Set target dgl-docker name
docker_name = "sagemaker-dgl-pytorch-gcn-tox21"

code_location = sess.upload_data(CODE_PATH, bucket=bucket, key_prefix=custom_code_upload_location)

account = sess.boto_session.client("sts").get_caller_identity()["Account"]
region = sess.boto_session.region_name
image = "{}.dkr.ecr.{}{}:latest".format(account, region, docker_name)
task_tags = [{"Key": "ML Task", "Value": "DGL"}]
estimator = sagemaker.estimator.Estimator(
    train_instance_type="ml.p3.2xlarge",  #'ml.c4.2xlarge'
    hyperparameters={"entrypoint": CODE_PATH},

Running the Training Job

After you construct an Estimator object, fit it by using Amazon SageMaker.

[ ]:{"training-code": code_location})


You can get the model training output from the Amazon Sagemaker console by searching for the training task and looking for the address of ‘S3 model artifact’