openad-toolkit

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OpenAD Models Service

OpenAD lets you easily deploy different models to generate and manipulate molecule data sets.

Available Models

GT4SD - Generation inference

git@github.com:acceleratedscience/generation_inference_service.git

GitHub

GT4SD - Property inference

git@github.com:acceleratedscience/property_inference_service.git

GitHub

GT4SD - MoleR inference

git@github.com:acceleratedscience/moler_inference_service.git

GitHub

GT4SD - Molformer inference

git@github.com:acceleratedscience/molformer_inference_service.git

GitHub

Installation Requirements

1. AWS account

   • Head to aws.com
   • Click the [Create an AWS Account] button in the top right corner
   • Follow instructions, including setting up a root user
2. AWS user with correct permissions

   Starting from your AWS dashboard:

   • Search for “IAM” in the search bar
   • From your IAM dashboard, click “Users“ in the lefthand sidebar
   • Click the [Create user] button in the top right hand corner
   • Leave the “Provide user access to the AWS Management Console” box unchecked
   • Up next on the “Set Permissions” screen, select the third option: “Attach policies directly”
   • In the box below, click the [Create policy] button
   • Create a new policy with minimal permissions for Skypilot, following thye Skypilot instructions
   • On the next screen, search for the policy you just created, which would be called minimal-skypilot-policy per the instructions
   • Finish the process to attach the policy to your user
3. AWS Access key

   Starting from the IAM dashboard:

   • Click “Users“ in the lefthand sidebar
   • Click on the user you created in the previous step
   • Click “Create access key” on the right side of the summary on top
   • Select the first option, “Command Line Interface (CLI)” as use case
   • Finish the process to create the access key
   • Store the secret access key in your password manager, as you will not be able to access it after creation
4. AWS command line tool

   Starting from a terminal window:

   • Install awscli

     python -m pip install awscli
     

     Note: For more nuanced instructions, please refer to pypi

   • Add the credentials for the AWS user you set up in step 3.

     aws configure
     

     • Your user’s access key can be found in your IAM dashboard > Users, however the secret access key should have been stored in your password manager or elsewhere.
     • The fields “Default region name” and “Default output format” can be left blank
5. SkyPilot

   SkyPilot is a framework for running AI and batch workloads on any infrastructure. We’re using AWS.

   Starting from a terminal window:

   • If you are running OpenAD in a virtual environment, make sure your virtual environment is activated. If you followed the default installation instructions, you should be able to run:

     source ~/ad-venv/bin/activate
     

   • Install Skypilot for AWS

     pip install "skypilot[aws]"
     

   • After installation, verify if you have cloud access

     sky check
     

Installation

1. Install any service by its url (see available models on top), for example the property inference service:

   catalog model service from 'git@github.com:acceleratedscience/property_inference_service.git' as prop
   

2. Start the service – this can take up to 10 minutes

   model service up prop
   

3. Check if the service is ready

   model service status
   

4. Shut down the service

   model service down prop
   

5. To see all available model commands, pull up the general help and look towards the bottom of the command list.

   ?
   

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