Electrolytomics predictor
Property predictions from the checkpoints released with Kumar et al., Chem. Mater. 2025. Enter structures as SMILES or draw them in the structure editor.
Predicts the DFT oxidation potential of a single molecule (V vs Li/Li+) — a molecular proxy for oxidative stability, not a measured electrolyte voltage window.
About the models
| Property | Model | Inputs | Held-out test |
|---|---|---|---|
| Oxidation potential | Chemprop D-MPNN, 5 folds × 3 (15 models) + RDKit 2D features | one molecule | — |
| Oxidation potential (cross-check) | LightGBM, 5 folds, 47 functional-group/RDKit features | one molecule | — |
| Ionic conductivity | LightGBM, 5 folds, 102 features | 1–4 solvents + ratios, salt, concentration, temperature | — |
± values are the spread (standard deviation) across ensemble members, not a calibrated uncertainty. Predictions far from the training chemistry can be confidently wrong.