Tools · Custom Modeling

MPNN Models

Fast structure-property inference that highlights key molecule substructures

Hardware and price

Price per run

What a typical run reserves from your wallet: the catalog's expected runtime on each piece of hardware × your plan's per-second rate. Larger inputs reserve more, and you're charged only for the seconds the job actually runs.

MPNN Model Training: reservation per run, USD
Hardware	Typical runtime	Basic	Starter	Pro	Enterprise
CPUDefault	1 h	$0.50	$0.29	$0.18	$0.11
Nvidia T4	1 h	$2.05	$1.48	$1.19	$0.90
Nvidia L4	1 h	$2.81	$2.02	$1.58	$1.19
Nvidia A10	1 h	$3.85	$2.74	$2.20	$1.66

In workflows

Chain it with other steps.

Each input and output has a data kind, so the builder only connects steps that fit.

Inputs

Molecules (list)SMILES

Outputs

ArchiveZIP

References

The method behind it.

Esther Heid, Kevin P. Greenman, Yunsie Chung et al. (2023). Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.3c01250 (opens in a new tab)
Kevin Yang, Kyle Swanson, Wengong Jin et al. (2019). Analyzing Learned Molecular Representations for Property Prediction. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.9b00237 (opens in a new tab)

Run via API

Submit it from your own code.

Use an API key from your account. The estimate uses your plan's rates; submitting reserves that amount from your wallet.

# Estimate the reservation for your plan (payload fields: see the API reference)
curl -X POST https://api.cognichem.com/api/v1/jobs/estimate \
  -H "X-Api-Key: $COGNICHEM_API_KEY" \
  -H "Content-Type: application/json" \
  -d '{"job_type": "train-mpnn", "resource": "cpu", "payload": {}}'

# Submit (retrying with the same Idempotency-Key never submits twice)
curl -X POST https://api.cognichem.com/api/v1/jobs/submit \
  -H "X-Api-Key: $COGNICHEM_API_KEY" \
  -H "Idempotency-Key: $(uuidgen)" \
  -H "Content-Type: application/json" \
  -d '{"job_name": "train-mpnn-1", "job_type": "train-mpnn", "resource": "cpu", "payload": { ... }}'

Payload fields and examples in the docs