plotting/latex_table/esol.tex

\begin{table}[h]
\centering
\small % Font size
\caption{Comprehensive performance comparison across all datasets and models.}
\label{tab:full_results}
% siunitx settings
\sisetup{separate-uncertainty, table-align-text-post=false}
\resizebox{\textwidth}{!}{\begin{tabular}{@{}ll S[table-format=2.3(4)] S[table-format=2.3(4)] S[table-format=2.4(4)] S[table-format=2.4(4)]@{}}
\toprule
\textbf{Dataset} & \textbf{Model (Rep.)} & {Val RMSE} & {Val MAE} & {Test RMSE} & {Test MAE} \\
\midrule
\multirow{13}{*}{ESOL} & GAT (ECFP) & 1.226 \pm 0.070 & 0.929 \pm 0.051 & 1.1730 \pm 0.1300 & 0.8790 \pm 0.1060 \\
 & GAT (SELFIES) & 1.170 \pm 0.117 & 0.902 \pm 0.082 & 0.9850 \pm 0.1210 & 0.7440 \pm 0.0890 \\
 & GAT (SMILES) & 1.085 \pm 0.125 & 0.834 \pm 0.087 & 1.1400 \pm 0.1200 & 0.8710 \pm 0.0945 \\
 & GCN (ECFP) & 1.223 \pm 0.057 & 0.932 \pm 0.048 & 1.1710 \pm 0.1220 & 0.8880 \pm 0.0960 \\
 & GCN (SELFIES) & 1.279 \pm 0.114 & 0.977 \pm 0.085 & 1.2750 \pm 0.1530 & 0.9490 \pm 0.1070 \\
 & GCN (SMILES) & 1.240 \pm 0.172 & 0.958 \pm 0.125 & 1.2970 \pm 0.1690 & 0.9460 \pm 0.1125 \\
 & GIN (ECFP) & 1.155 \pm 0.051 & 0.878 \pm 0.030 & 1.1070 \pm 0.1190 & 0.8500 \pm 0.0915 \\
 & GIN (SELFIES) & 1.247 \pm 0.172 & 0.940 \pm 0.138 & 1.3940 \pm 0.1890 & 0.9990 \pm 0.1235 \\
 & GIN (SMILES) & 1.196 \pm 0.082 & 0.908 \pm 0.068 & 1.3370 \pm 0.1570 & 0.9960 \pm 0.1170 \\
 & POLYATOMIC & 0.681 \pm 0.032 & 0.508 \pm 0.026 & 0.8290 \pm 0.1480 & 0.5930 \pm 0.0725 \\
 & SAGE (ECFP) & 1.218 \pm 0.076 & 0.922 \pm 0.058 & 1.1870 \pm 0.1175 & 0.8960 \pm 0.1040 \\
 & SAGE (SELFIES) & 1.055 \pm 0.116 & 0.802 \pm 0.080 & 0.9970 \pm 0.1215 & 0.7460 \pm 0.0840 \\
 & SAGE (SMILES) & 1.068 \pm 0.113 & 0.819 \pm 0.079 & 1.0890 \pm 0.1380 & 0.8140 \pm 0.0940 \\
\bottomrule
\end{tabular}
}
\end{table}