Independent research · aqueous flow batteries
Predict an organic molecule's redox potential
Enter a SMILES string or chemical name. The structure assistant first offers possible name matches; structures come from PubChem when available (with LLM fallback), then RDKit validates, draws, and you confirm them.
Name assistant
Choose a possible standardized name before viewing any structure.
Confirm the molecular structure
Check the 2D structure and canonical SMILES. Prediction starts only after confirmation.
SMILES used for prediction:
Structure editing assistant
Describe a structure change in plain language. The assistant may propose up to three candidates; you still select, edit, and confirm one.
SMILES used for prediction:
Predicted redox potential
- Model
- Target
How this works
- 1. EnterYou can enter a SMILES string directly, or a chemical name. In name mode, the assistant first offers possible name matches.
- 2. Confirm structureRDKit parses and canonicalizes the structure, then renders a 2D diagram. You inspect the diagram and canonical SMILES before explicitly confirming it.
- 3. Predict potentialAfter confirmation, RDKit descriptors and a Morgan fingerprint go to the fixed model, which returns a prediction on RedDB's DFT potential scale.
What model predicts the potential?
The live predictor is not an LLM and does not run DFT on demand. It is a Random Forest regression model trained on RedDB's DFT-derived labels.
PubChem is the preferred name-to-structure source; the LLM proposes candidates only if PubChem cannot find a name. The LLM does not predict potential and does not replace structure confirmation.