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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{bindingdb}; control \texttt{polyatomic\_polyatomic}. |
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Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.} |
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\label{tab:bindingdb_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 gat\_ecfp & 0.033 & 1.563 & -0.026 & 0.093 & 0.825 \\ |
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polyatomic\_polyatomic vs gat\_selfies & 0.009 & 0.737 & -0.025 & 0.043 & 0.825 \\ |
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polyatomic\_polyatomic vs gat\_smiles & 0.013 & 0.937 & -0.025 & 0.050 & 0.825 \\ |
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polyatomic\_polyatomic vs gcn\_ecfp & 0.029 & 1.386 & -0.030 & 0.088 & 0.825 \\ |
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polyatomic\_polyatomic vs gcn\_selfies & 0.013 & 1.029 & -0.023 & 0.049 & 0.825 \\ |
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polyatomic\_polyatomic vs gcn\_smiles & 0.016 & 1.282 & -0.018 & 0.050 & 0.825 \\ |
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polyatomic\_polyatomic vs gin\_ecfp & 0.041 & 1.853 & -0.021 & 0.103 & 0.825 \\ |
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polyatomic\_polyatomic vs gin\_selfies & 0.016 & 1.775 & -0.009 & 0.040 & 0.825 \\ |
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polyatomic\_polyatomic vs gin\_smiles & 0.015 & 1.620 & -0.011 & 0.042 & 0.825 \\ |
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polyatomic\_polyatomic vs sage\_ecfp & 0.027 & 1.377 & -0.027 & 0.081 & 0.825 \\ |
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polyatomic\_polyatomic vs sage\_selfies & 0.015 & 1.480 & -0.013 & 0.042 & 0.825 \\ |
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polyatomic\_polyatomic vs sage\_smiles & 0.014 & 1.785 & -0.008 & 0.037 & 0.825 \\ |
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\bottomrule |
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\end{tabularx} |
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\end{table} |
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