Build molecular discovery workflows with deepmirror: upload data, train models, define goals, generate compounds, and retrieve results ranked by MPO.

Quick start

Authenticate with your deepmirror account:

curl https://api.app.deepmirror.ai/api/v3/public/authenticate \
  --request POST \
  --header 'Content-Type: application/x-www-form-urlencoded' \
  --data-urlencode 'username=you@example.com' \
  --data-urlencode 'password=your-password'

Copy the returned token into Scalar's Authentication field. It is sent as the X-API-Key header on authenticated requests.

Molecular design workflow

1. Upload data to create a dataset.
2. Read models for the dataset's existing target columns, then poll each model until training completes.
3. Set goals using completed models. Hard thresholds identify qualifying compounds; desirability objectives contribute to MPO.
4. Run generation with optional required or excluded substructures, then poll the generation run.
5. Read dataset state by filtering newly generated compounds, compounds meeting every hard goal, or ranking all rows by MPO.

Dataset and generation identifiers connect each step, so a client can run the complete workflow without using the web application.

Dataset route pattern

Dataset operations share the plural /datasets collection root:

• GET /datasets lists datasets; POST /datasets creates one.
• GET /datasets/{dataset_id}/columns reads columns.
• GET /datasets/{dataset_id}/goals reads goals; PUT replaces them.
• GET /datasets/{dataset_id}/models lists the latest model for each existing dataset column; GET /datasets/{dataset_id}/models/{model_id} reads its status.
• POST /datasets/{dataset_id}/generation/explore starts an Explore generation; GET /datasets/{dataset_id}/generation/runs reads run progress.
• GET /datasets/{dataset_id}/rows reads compounds and scores.

Registered models are separate

The Registered Models endpoints under /models manage models registered for standalone inference. They are separate from the dataset-scoped models used by the molecular-design workflow.