Hybrid predictMixture predictTrain hybridTrain mixture

Physics-hybrid prediction

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A physics-hybrid model corrects a Joback or Stefanis–Panayiotou group-contribution estimate with a correction learned from measured values. Each prediction is the estimate plus the correction, with a 90% conformal interval. Predictions for molecules unlike the training set are flagged, and fall back to the estimate when the training data showed the correction does not help there.

No physics-hybrid models yet — train one in the Train hybrid tab

Molecules

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Paste up to 1,000 SMILES strings, one per line, or upload a .smi, .txt or .csv file (SMILES in the first column).

Upload SMILES fileor drop a file here

Outside the applicability domainModel settingReturn the estimate (flagged)Return the hybrid prediction

No molecules yet.Predict