# Automated Recognition of Chemical Molecule Images Based on an Improved TNT Model
## 4 Results
### Analysis of Inference Results
\begin{table}
\begin{tabular}{l l l} \hline \hline
**Image Number** & **Model** & **Inference Results** \\
**\& Real InChI** & \\ \hline Figure 10a & ICMDT & InChI = 1S/C/HT/CIN2S/c8-7-9-4-6-5(10-7)2-1-3-11-6/h4H,1-3H2 \\ InChI = 1S/C/H7 CIN2S & ResNet101d + Transformer & InChI = 1S/C/HT/CIN2S/c8-7-9-4-6-5(10-7)2-1-3-11-6/h4H,1-3H2 \\
2-1-3-11-6/h4H,1-3H2 & EfficientNetb0 + Transformer & InChI = 1S/C/HT/CIN2S/c8-7-9-4-6-5(10-7)2-1-3-11-6/h4H,1-3H2 \\  & ResNet50d + RNN & InChI = 1S/C/HT/CIN2S/c8-7-9-4-6-5(10-7)2-1-9-1-8/h4H,1-3H2 \\  & EfficientNetb0 + RNN & InChI = 1S/C/HT/CIN2S/c8-7-9-4-6-5(10-7)2-1-3-11-6/h4H,1-3H2 \\ \hline Figure 10b & ICMDT & InChI = 1S/C19H26N2O3/c1-13-3-6-15(7-4-13)21(21)9(23)212-24-16-8-9-17-14(11-16) \\ InChI1 = 1S/C19H26N2O3/c1-13-3-6-15(7-4-13)21(21)9(23)12-24-16-8-9-17-14(11-16) \\ C1-13-3-6-15(7-4-13)21(21)9(23)12-24-16-8-9-17-14(11-16) \\
21(21)9(23)12-24-16-8-9-17-14(11-16)5-10 & ResNet101d + Transformer & InChI = 1S/C19H26N2O3/c1-13-3-15(7-4-13)21(21)9(23)12-24-16-8-9-17-14(11-16) \\
8-9-17-14(11-16)5-10 & 5-10-18(22)20-17/h8-9,11,13,15H,3-7,10,12H,21-2H3,(H,20,22) \\ -18(22)20-17/h8-9,11,11,13,15H,3-7,10,12H,21-2H3,(H,20,22) \\ -2H3,(H,20,22) & \\  & ResNet50d + RNN & InChI = 1S/C19H26N2O3/c1-13-3-6-15(7-4-13)21(21)9(23)23-24-16-8-9-17(11-16) \\  & ResNet50d + RNN & 5-10-18(22)20-17/h8-9,11,13,15H,3-7,10,13H2,1-2H3,(H,20,22) \\  & EfficientNetb0 + RNN & 5-10-18(22)20-17/h8-9,11,13,15H,3-7,12H,21-2H3,(H,20,22) \\  & TNTD & InChI = 1S/C19H26N2O3/c1-13-3-6-15(7-4-13)21(21)9(23)23-24-16-8-9-17-14(11-16) \\  & 5-10-18(22)20-17/h8-9,11,13,15H,3-7,10,12H,1-2H3,(H,20,22) \\ \hline Figure 10c & InChl = 1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19 \\ InChI = 1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19 \\ InChI = 1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19 \\ InChI = 1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19 \\  & 33-34-35-36-38,39+/m1/s1 \\
41-32-24-26-38(5) & InChl = 1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19 \\
31(28)2-23-24-26-38(5) & 33(28-23)20-2-25-33-35-23 \\
18-16-17-29(23)39\(35,6)27-25-36(33)38/120, & 29-30,32-39H,7-19,21-23H2,1-6H3/10-32,-33+35-23 \\
38/h20,29-30,32-32-39H,7-19,21-28H2, & InChl = 1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19 \\
36H7-19-21-28H2, & 2(30-32-32)2-23-13-33-35-23 \\
1-6H3/10-32-32,33+, & 34-35,36-38+,39+/m1/s1 \\
34-35+36-38+, & 30(32-36)4-7-19-21-28H2-1,6H3/10-35-36+38,39-/m1/s1 \\
39-/m1/s1 & 1(30-32-34)-26-38(5)32-20-21-33-35-23-22-23-34 \\  & 1(30-34)18-16-17-29(23)39(35,6)27-25-36(33)38/h20, \\  & ResNet50d + RNN & -32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30) \\  & (4)18-16-17-29(23)39(35,6)27-25-36(33)38/h20, \\  & 29-30,32-36H-17-29-12-28H2-1,6H3/10-32,-33+34,35+36-/m1/s1 \\  & 29-30,32-36H-17-29-21-28H2, & 2(30-32-33)-23-23-23-35-34 \\  & 39-37-12-28H2-1,6H3/10-32,-33+34,35+36-38,-39-/m1/s1 \\  & 1S/C39H68O2/c1-7-8-9-10-11-12-12-12-12-15-19 \\  & 39-37-29-12-28H2, & 2(30-32-32)-20-21-33-35-23-23-22-34(30) \\  & 1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19 \\  & 39-37-40(41)-32-38(5)31(23-32)20-23-22-21-33-35-34 \\  & (30(4)18-16-17-29(23)39(35,6)27-25-36(33)38/h20, \\  & (30(4)18-16-17-29(23)39(35,6)27-25-36(33)38/h20, \\  & (30(4)18-16-17-29(23)39(35,6)27-25-36(33)38/h20, \\  & 29-30,32-36H-17-29-21-28H2,1-6H3/10-32,-33+34,-35+36-/m1/s1 \\ \hline \hline \end{tabular}
\end{table} 
Table 6: Results of ICMDT and other comparative models for the inference of three types of chemical structures. some models using the RNN as decoder show multiple errors in the prediction of the hydrogen layer and also the contents of the atomic layer, with the absence of certain atoms. The other models show many errors in the prediction of chemical structures of high complexity at the atomic, hydrogen and stereochemical layers as well as large errors in the identification of atomic numbers, atomic connections and stereochemical information. \"ResNet50d + RNN\" does not even identify the type of stereochemical information (prefix: \"s\").