|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
\begin{table}[t] |
|
|
\centering |
|
|
\small |
|
|
\setlength{\tabcolsep}{4pt} |
|
|
\caption{RMSE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{esol}; control \texttt{polyatomic\_polyatomic}. |
|
|
Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.} |
|
|
\label{tab:esol_nb_compact_rmse} |
|
|
\begin{tabularx}{\linewidth}{@{}l S S S S S@{}} |
|
|
\toprule |
|
|
Comparison & {\(\Delta\)RMSE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\ |
|
|
\midrule |
|
|
polyatomic\_polyatomic vs gin\_ecfp & 0.475 & 19.913 & 0.409 & 0.541 & 0.000225 \\ |
|
|
polyatomic\_polyatomic vs gcn\_ecfp & 0.543 & 17.259 & 0.456 & 0.630 & 0.000364 \\ |
|
|
polyatomic\_polyatomic vs gat\_ecfp & 0.545 & 14.954 & 0.444 & 0.646 & 0.000583 \\ |
|
|
polyatomic\_polyatomic vs sage\_ecfp & 0.538 & 13.238 & 0.425 & 0.650 & 0.000847 \\ |
|
|
polyatomic\_polyatomic vs gin\_smiles & 0.515 & 10.397 & 0.377 & 0.652 & 0.00193 \\ |
|
|
polyatomic\_polyatomic vs gcn\_selfies & 0.598 & 7.790 & 0.385 & 0.811 & 0.00513 \\ |
|
|
polyatomic\_polyatomic vs gat\_selfies & 0.490 & 6.728 & 0.288 & 0.692 & 0.00763 \\ |
|
|
polyatomic\_polyatomic vs sage\_smiles & 0.388 & 5.838 & 0.203 & 0.572 & 0.0107 \\ |
|
|
polyatomic\_polyatomic vs gat\_smiles & 0.404 & 5.405 & 0.196 & 0.612 & 0.0113 \\ |
|
|
polyatomic\_polyatomic vs gcn\_smiles & 0.559 & 5.047 & 0.252 & 0.867 & 0.0113 \\ |
|
|
polyatomic\_polyatomic vs gin\_selfies & 0.566 & 4.778 & 0.237 & 0.896 & 0.0113 \\ |
|
|
polyatomic\_polyatomic vs sage\_selfies & 0.374 & 4.407 & 0.138 & 0.609 & 0.0113 \\ |
|
|
\bottomrule |
|
|
\end{tabularx} |
|
|
\end{table} |
|
|
|
