Fig. 11. Representative CSD test set molecules shown in ball and stick representation with carbon atoms in gray, nitrogen atoms in blue, oxygen in red, hydrogen in white, chlorine in green, chromium in orange, and iron in brown. Test molecules 12 (CSD ID: SUMLET) and 33 (CSD ID: YUJCIQ) are Cr(iii) cyclams for which the ANN performs least well, and test molecules 8 (CSD ID: TPYFEC04) and 31 (CSD ID: BIPGEN) are cases for which the ANN predicts ΔEH–L within 3 kcal mol–1.
