reference deployment

NVIDIA Cheminformatics on AWS

Real-time exploration and analysis of chemical compounds

This Quick Start deploys NVIDIA Cheminformatics on the Amazon Web Services (AWS) Cloud. Deployed using the AWS Cloud Development Kit (AWS CDK), the Quick Start is designed for chemists and healthcare scientists who want to explore MegaMolBART, a transformer model of the latent space of small molecules obtained through self-supervised learning of compound SMILES. After deployment, you can access a user interface for analyzing analogues around and between compounds. 

This Quick Start can serve as a proof of concept for big pharmaceutical and start-up companies that are curious about representational learning for compounds or generative chemistry before implementing NVIDIA in their own environments.


This Quick Start was developed by NVIDIA in collaboration with AWS. NVIDIA is an AWS Partner.

  •  What you'll build
  • This Quick Start sets up the following:

    • A highly available architecture that spans multiple Availability Zones (default is two zones).* 
    • A VPC configured with public and private subnets, according to AWS best practices, to provide you with your own virtual network on AWS.*
    • In the public subnets, managed network address translation (NAT) gateways to allow outbound internet access for resources in the private subnets.
    • In the private subnets:
      • An Auto Scaling group with GPU instances (defaults to p3.2xlarge).
      • Cheminformatics and MegaMolBART services and Amazon Elastic Container Service (Amazon ECS) tasks.
    • An Application Load Balancer to load balance the traffic.
    • An Amazon ECS cluster to run the tasks.
    • An Amazon Cloud Map namespace for service discovery.
    • Amazon ECS CloudWatch Container Insights for metrics and logging.
    • An Amazon Elastic File System (Amazon EFS) file system to share data between tasks.

    *  The template that deploys the Quick Start into an existing VPC skips the components marked by asterisks and prompts you for your existing VPC configuration.

  •  How to deploy
  • To deploy this Quick Start, follow the steps in the deployment guide, which includes these steps. The stack takes about 25 minutes to launch.

    1. Install AWS CDK and set environment variables and configuration parameter values. 
    2. Use the AWS CDK toolkit to deploy the Quick Start.
    3. Perform postdeployment steps. 

    Amazon may share user-deployment information with the AWS Partner that collaborated with AWS on this solution.  

  •  Cost and licenses
  • You are responsible for the cost of the AWS services and any third-party licenses used while running this Quick Start reference deployment. There is no additional cost for using the Quick Start.

    The AWS CloudFormation templates for Quick Starts include configuration parameters that you can customize. Some of the settings, such as the instance type, affect the cost of deployment. For cost estimates, see the pricing pages for each AWS service you use. Prices are subject to change.

    Tip: After you deploy the Quick Start, create AWS Cost and Usage Reports to track costs associated with the Quick Start. These reports deliver billing metrics to an Amazon Simple Storage Service (Amazon S3) bucket in your account. They provide cost estimates based on usage throughout each month and aggregate the data at the end of the month. For more information about the report, see What are AWS Cost and Usage Reports?