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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{freesolv}; control \texttt{polyatomic\_polyatomic}. |
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Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.} |
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\label{tab:freesolv_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 gin\_selfies & 2.113 & 11.592 & 1.607 & 2.619 & 0.0019 \\ |
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polyatomic\_polyatomic vs gcn\_selfies & 2.172 & 11.171 & 1.632 & 2.712 & 0.00193 \\ |
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polyatomic\_polyatomic vs gin\_smiles & 2.141 & 11.296 & 1.615 & 2.667 & 0.00193 \\ |
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polyatomic\_polyatomic vs sage\_ecfp & 0.581 & 10.341 & 0.425 & 0.737 & 0.00222 \\ |
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polyatomic\_polyatomic vs gcn\_smiles & 2.067 & 9.301 & 1.450 & 2.684 & 0.00297 \\ |
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polyatomic\_polyatomic vs gat\_ecfp & 0.667 & 4.538 & 0.259 & 1.075 & 0.0146 \\ |
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polyatomic\_polyatomic vs gat\_selfies & 1.474 & 5.882 & 0.778 & 2.169 & 0.0146 \\ |
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polyatomic\_polyatomic vs gat\_smiles & 1.463 & 5.799 & 0.763 & 2.164 & 0.0146 \\ |
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polyatomic\_polyatomic vs gcn\_ecfp & 0.691 & 5.112 & 0.316 & 1.067 & 0.0146 \\ |
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polyatomic\_polyatomic vs gin\_ecfp & 0.424 & 5.376 & 0.205 & 0.643 & 0.0146 \\ |
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polyatomic\_polyatomic vs sage\_selfies & 1.185 & 4.426 & 0.442 & 1.928 & 0.0146 \\ |
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polyatomic\_polyatomic vs sage\_smiles & 1.390 & 5.690 & 0.712 & 2.068 & 0.0146 \\ |
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\bottomrule |
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\end{tabularx} |
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\end{table} |
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