## 3 Results
\begin{table}
\begin{tabular}{c c c} \hline \hline \(\delta^{\rm v}\)-Type & ANN-MLP & (Variables) \(\rightarrow\) Property \\ \hline \(\delta^{\rm v}_{\rm po}(-0.5)\) & (t, e) & (D\({}^{\rm v}\), \({}^{\rm 1}\chi^{\rm v}_{\rm s}\), \({}^{\rm T}\)\(\psi_{\rm L}\), \({}^{\rm 1}\psi_{\rm ls}\), \(\Delta\)) \(\rightarrow\)\(\gamma\) \\ \(\rm{Ntr}=10^{5}\) & 36 & (1285, 21.98, 2093, 62687, 5.853) \\  & 0.004/0.002 & N(22 TR + 7 TE) = 29, \(r^{2}\) = 0.908, \(s\) = 2.1; N(+10 EV) = 39, \(r^{2}\) = 0.871, \(s\) = 2.4 \\  & & Excluded outlier: nitromethane \(\&\)\(\in\) [EV] \\ \hline \(\delta^{\rm v}_{\rm po}(1)\) & 5-5-1 & (D, \({}^{\rm 1}\psi_{\rm ls}\), \({}^{\rm 0}\psi_{\rm Ed}\), \(\Delta\), \({\rm T}_{\Sigma/\rm M}\)) \(\rightarrow\) FP \\ \(\rm{Ntr}=10^{5}\) & 35 & (8.683, 2.965, 1.212, 5.431, 5.439) \\  & 0.003/0.009 & N(22 TR + 7 TE) = 29, \(r^{2}\) = 0.919, \(s\) = 10; N(+11 EV) = 40, \(r^{2}\) = 0.860, \(s\) = 13 \\  & & Excluded outliers: nitromethane \(\in\) [EV] \\ \hline \(\delta^{\rm v}_{\rm po}(-0.5)\) & 5-3-1 & (\({}^{\rm 1}\chi_{\rm d}\), \({}^{\rm 1}\psi_{\rm L}\), \({}^{\rm 0}\psi_{\rm Ed}\), \(\Delta\)) \(\rightarrow\)\(\eta\) \\ \(\rm{Ntr}=10^{5}\) & 35 & (4.609, 5.914, 1.286, 15.86, 6.803) \\  & 0.0003/0.0003 & N(22 TR + 6 TE) = 28, \(r^{2}\) = 0.982, \(s\) = 0.3; N(+10 EV) = 38, \(r^{2}\) = 0.975, \(s\) = 0.3 \\  & & Excluded outlier: 2-butanone \(\in\) [EV] \\ \hline \(\delta^{\rm v}_{\rm po}(5)\) & 5-2-1 & (\({}^{\rm 1}\chi_{\rm d}\), D\({}^{\rm v}\), \({}^{\rm 0}\chi^{\rm v}_{\rm d}\), \({}^{\rm S}\psi_{\rm E}\), \({\rm T}_{\Sigma/\rm M}\)) \(\rightarrow\)\(\mu\) \\ \(\rm{[\phi=0,1]}\) & 77 & (12.41, 109.7, 76.57, 90.85, 34.04) \\ \(\rm{Ntr}=10^{5}\) & 0.001/0.001 & N(19 TR + 5 TE) = 24, \(r^{2}\) = 0.970, \(s\) = 0.2; N(+9 EV) = 33, \(r^{2}\) = 0.874, \(s\) = 0.5 \\  & & Excluded outliers: HAc, and MeOH \(\in\) [EV] \\ \hline \(\delta^{\rm v}_{\rm po}(0.5)\) & 4-5-1 & (D\({}^{\rm v}\), \({}^{\rm 0}\chi^{\rm v}_{\rm d}\), \({}^{\rm S}\psi_{\rm E}\), \({\rm T}_{\Sigma/\rm M}\)) \(\rightarrow\) UV \\ \(\rm{Ntr}=10^{5}\) & 142 & (604041, 1166, 2291, 18.45) \\  & 0.002/0.0006 & N(20 TR + 5 TE) = 25, \(r^{2}\) = 0.970, \(s\) = 7.5; N(+8 EV) = 33, \(r^{2}\) = 0.895, \(s\) = 13, \\  & & Excl. Out.: 4M2-pentanone \(\in\) {TR}; nitromethane, MeOH \(\in\) {EV} \\ \hline \(\delta^{\rm v}_{\rm po}(50)\) & 5-3-1 & (\({}^{\rm 0}\chi_{\rm d}\), \({}^{\rm 1}\chi^{\rm v}_{\rm s}\), \({}^{\rm 1}\psi_{\rm ls}\), \(\Delta\), \(\Sigma\)) \(\rightarrow\)\(-\chi\):10\({}^{6}\) (=MS) \\ \(\rm{Ntr}=10^{3}\) & 18 & (3.148, 21.76, 4.090, 8.594, 3.054) \\  & 0.003/0.0008 & N(19 TR + 4 TE) = 23, \(r^{2}\) = 0.907, \(s\) = 0.03; N(+7 EV) = 29, \(r^{2}\) = 0.871, \(s\) = 0.04 \\  & & Excluded outliers: nitromethane, MeOH \(\in\) {EV} \\ \hline \(\delta^{\rm v}_{\rm po}(1)\) & 4-2-1 & (\({}^{\rm 1}\chi_{\rm d}\), \({}^{\rm 1}\chi^{\rm v}_{\rm s}\), \({}^{\rm 1}\psi_{\rm ls}\), \(\Delta\), \(\Sigma\)) \(\rightarrow\)\(-\chi\):10\({}^{6}\) (=MS) \\ \(\rm{Ntr}=10^{3}\) & 22 & (80.08, 3075, 2819, 34.79) \\  & 0.001/0.003 & N(12 TR + 3 TE) = 15, \(r^{2}\) = 0.973, \(s\) = 0.03; N(+3 EV) = 18, \(r^{2}\) = 0.975, \(s\) = 0.03 \\  & & Excluded outliers: nitromethane, MeOH \(\in\) {EV} \\ \hline \hline \end{tabular}
\end{table}