Fig. 14
From: LAGNet: better electron density prediction for LCAO-based data and drug-like substances
Cross-dataset evaluation of LAGNet’s electron-density predictions. Top row: Distribution of normalized mean absolute error (NMAE(%)) for three test sets - nabla2DFT (structures and scaffolds test splits)), the Hutchinson dataset (combined Astex, OmegaPDB, and OmegaCSD subsets), and a QMugs subset of 100 large molecules (three conformers each). Boxplots show median, interquartile range, and outliers. Black line marks mean of the distribution. Bottom row: Plot of NMAE(%) mean and standart deviation versus heavy-atom count and total electron count across all evaluated molecules. Error remains consistently low (\(\le\)1% for 92% of samples) and shows no systematic increase with molecular size