In Figure , the performance of the trained surrogate model on the held-out test set, i.e., the radicals and closed-shell molecules present in the BDE-db dataset, is presented. For (relaxed) BDFEs, atomic charges, spin densities, and buried volumes, excellent correlations between predicted and computed values are obtained (R 2 ≥ 0.97); for frozen BDEs, the correlation is slightly worse (R 2 = 0.89), but the quantitative trends are still largely retained.