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\begin{table}[t] |
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\centering |
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\small |
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\setlength{\tabcolsep}{4pt} |
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\caption{RMSE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{lipophil}; control \texttt{polyatomic\_polyatomic}. |
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Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.} |
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\label{tab:lipophil_nb_compact_rmse} |
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\begin{tabularx}{\linewidth}{@{}l S S S S S@{}} |
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\toprule |
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Comparison & {\(\Delta\)RMSE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\ |
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\midrule |
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polyatomic\_polyatomic vs gcn\_selfies & 0.353 & 20.048 & 0.304 & 0.402 & 0.000219 \\ |
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polyatomic\_polyatomic vs gcn\_smiles & 0.358 & 17.665 & 0.302 & 0.415 & 0.000332 \\ |
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polyatomic\_polyatomic vs gin\_smiles & 0.355 & 13.628 & 0.283 & 0.427 & 0.000839 \\ |
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polyatomic\_polyatomic vs gat\_selfies & 0.320 & 11.120 & 0.240 & 0.400 & 0.00167 \\ |
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polyatomic\_polyatomic vs gat\_ecfp & 0.158 & 8.365 & 0.106 & 0.210 & 0.00259 \\ |
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polyatomic\_polyatomic vs gat\_smiles & 0.314 & 8.565 & 0.212 & 0.416 & 0.00259 \\ |
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polyatomic\_polyatomic vs gcn\_ecfp & 0.149 & 8.517 & 0.100 & 0.197 & 0.00259 \\ |
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polyatomic\_polyatomic vs gin\_selfies & 0.345 & 6.855 & 0.205 & 0.485 & 0.00259 \\ |
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polyatomic\_polyatomic vs sage\_ecfp & 0.148 & 9.091 & 0.103 & 0.193 & 0.00259 \\ |
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polyatomic\_polyatomic vs sage\_selfies & 0.230 & 9.643 & 0.164 & 0.296 & 0.00259 \\ |
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polyatomic\_polyatomic vs sage\_smiles & 0.238 & 9.620 & 0.170 & 0.307 & 0.00259 \\ |
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polyatomic\_polyatomic vs gin\_ecfp & 0.112 & 4.077 & 0.036 & 0.189 & 0.00757 \\ |
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\bottomrule |
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\end{tabularx} |
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\end{table} |
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