Data and code for: Fusion of PM7 orbital energies and molecular descriptors for B3LYP/6-31G* frontier-orbital prediction

This record contains the processed data, trained model and scripts supporting the article "Fusion of PM7 orbital energies and molecular descriptors for B3LYP/6-31G* frontier-orbital prediction". It includes the identifiers of the PM7-matched training (56,807), validation (14,202) and held-out TestFinal (7,423) molecules, model-ready features (2 PM7 orbital energies, 29 RDKit descriptors and 512-bit Morgan fingerprints), the fitted preprocessing and two-output MLP model, TestFinal predictions and errors, benchmark and reliability analyses, Supplementary Tables S1–S7, and the PM7 and B3LYP/6-31G* calculation files for 4-methyl erlotinib. The source B3LYP/6-31G* and PM7 data are from Pereira et al., J. Chem. Inf. Model. 57 (2017) 11–21. See README_Zenodo.txt for details.