Graph Neural Networks (SchNet & DMPNN) for HOMO-LUMO gap prediction of quinone derivatives — DFT B3LYP/6-31G* dataset, Optuna HPO, stratified 5-fold CV
dft cheminformatics reproducible-research cross-validation pytorch quantum-chemistry graph-neural-networks optuna message-passing-neural-network molecular-property-prediction schnet homo-lumo-gap quinone
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Updated
Mar 8, 2026 - Python