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QSAR Models

Compare random forest, LightGBM, Gaussian process and other QSAR models on your data and keep the best

Open in the appRun via API

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.

QSAR Model Training: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault15 min$0.13$0.072$0.045$0.027

In workflows

Chain it with other steps.

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

Inputs

  • Table (list) · optionalCSV, TSV, JSON
  • Molecules (list) · optionalSMILES

Outputs

  • ArchiveZIP
  • TableCSV
  • Trained modelOPAQUE

References

The method behind it.

  1. Greg Landrum, Paolo Tosco, Ricardo Rodriguez et al. (2026). RDKit: Open-source cheminformatics. Zenodo. doi:10.5281/zenodo.591637 (opens in a new tab)
  2. Leo Breiman (2001). Random Forests. Machine Learning. doi:10.1023/a:1010933404324 (opens in a new tab)
  3. Scott M. Lundberg, Gabriel Erion, Hugh Chen et al. (2020). From local explanations to global understanding with explainable AI for trees. Nature Machine Intelligence. doi:10.1038/s42256-019-0138-9 (opens in a new tab)
  4. David Rogers, Mathew Hahn (2010). Extended-Connectivity Fingerprints. Journal of Chemical Information and Modeling. doi:10.1021/ci100050t (opens in a new tab)
  5. Liva Ralaivola, Sanjay J. Swamidass, Hiroto Saigo et al. (2005). Graph kernels for chemical informatics. Neural Networks. doi:10.1016/j.neunet.2005.07.009 (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-qsar", "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-qsar-1", "job_type": "train-qsar", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

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