- Prediction methods: Extra Trees and SPOC descriptors with MAE=1.49 and
r2=0.92 (90:10 train test split).
- Dataset: The electrophilicity dataset contains 285 experimental E parameters.
The experimental data comes from the Mayr's Database of Reactivity Parameters, for more details
please refer to Mayr's Database.
- The dataset was refined during model construction by double-checking the outliers. For the
N-dataset, the nucleophilicities of transition-metal complex, solvent mixtures, or those of
multi-site reactant, P-nucleophiles and H-P nucleophiles were removed due to their scarcity. For
E-dataset, we mainly focused on carbon-based electrophiles and those hetero-atom-centered or
organometallic electrophiles were excluded.