\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}{*}{IC50} & GAT (ECFP) & 0.768 \pm 0.038 & 0.596 \pm 0.016 & 0.7570 \pm 0.0730 & 0.5890 \pm 0.0475 \\
 & GAT (SELFIES) & 0.781 \pm 0.050 & 0.609 \pm 0.020 & 0.7400 \pm 0.0670 & 0.5880 \pm 0.0435 \\
 & GAT (SMILES) & 0.782 \pm 0.049 & 0.608 \pm 0.019 & 0.7410 \pm 0.0710 & 0.5810 \pm 0.0450 \\
 & GCN (ECFP) & 0.764 \pm 0.036 & 0.596 \pm 0.019 & 0.7720 \pm 0.0735 & 0.5950 \pm 0.0505 \\
 & GCN (SELFIES) & 0.782 \pm 0.051 & 0.607 \pm 0.022 & 0.7450 \pm 0.0695 & 0.5890 \pm 0.0435 \\
 & GCN (SMILES) & 0.782 \pm 0.051 & 0.607 \pm 0.020 & 0.7410 \pm 0.0695 & 0.5860 \pm 0.0435 \\
 & GIN (ECFP) & 0.782 \pm 0.035 & 0.605 \pm 0.013 & 0.7640 \pm 0.0735 & 0.5930 \pm 0.0485 \\
 & GIN (SELFIES) & 0.783 \pm 0.051 & 0.610 \pm 0.020 & 0.7410 \pm 0.0680 & 0.5900 \pm 0.0450 \\
 & GIN (SMILES) & 0.783 \pm 0.051 & 0.609 \pm 0.020 & 0.7400 \pm 0.0735 & 0.5860 \pm 0.0440 \\
 & POLYATOMIC & 0.756 \pm 0.037 & 0.596 \pm 0.018 & 0.7500 \pm 0.0640 & 0.6060 \pm 0.0430 \\
 & SAGE (ECFP) & 0.764 \pm 0.036 & 0.592 \pm 0.014 & 0.7840 \pm 0.0775 & 0.6040 \pm 0.0485 \\
 & SAGE (SELFIES) & 0.782 \pm 0.051 & 0.610 \pm 0.021 & 0.7360 \pm 0.0700 & 0.5840 \pm 0.0450 \\
 & SAGE (SMILES) & 0.782 \pm 0.050 & 0.608 \pm 0.020 & 0.7420 \pm 0.0735 & 0.5820 \pm 0.0445 \\
\bottomrule
\end{tabular}
}
\end{table}