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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{ic50}; control \texttt{polyatomic\_polyatomic}. |
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Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.} |
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\label{tab:ic50_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\_ecfp & 0.026 & 5.608 & 0.013 & 0.039 & 0.0298 \\ |
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polyatomic\_polyatomic vs gat\_ecfp & 0.012 & 1.099 & -0.018 & 0.042 & 1 \\ |
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polyatomic\_polyatomic vs gat\_selfies & 0.025 & 1.203 & -0.032 & 0.081 & 1 \\ |
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polyatomic\_polyatomic vs gat\_smiles & 0.025 & 1.238 & -0.031 & 0.082 & 1 \\ |
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polyatomic\_polyatomic vs gcn\_ecfp & 0.007 & 0.693 & -0.022 & 0.037 & 1 \\ |
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polyatomic\_polyatomic vs gcn\_selfies & 0.026 & 1.277 & -0.031 & 0.083 & 1 \\ |
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polyatomic\_polyatomic vs gcn\_smiles & 0.026 & 1.282 & -0.030 & 0.082 & 1 \\ |
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polyatomic\_polyatomic vs gin\_selfies & 0.027 & 1.374 & -0.027 & 0.081 & 1 \\ |
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polyatomic\_polyatomic vs gin\_smiles & 0.027 & 1.338 & -0.029 & 0.082 & 1 \\ |
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polyatomic\_polyatomic vs sage\_ecfp & 0.007 & 0.789 & -0.019 & 0.034 & 1 \\ |
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polyatomic\_polyatomic vs sage\_selfies & 0.026 & 1.239 & -0.032 & 0.085 & 1 \\ |
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polyatomic\_polyatomic vs sage\_smiles & 0.026 & 1.244 & -0.031 & 0.082 & 1 \\ |
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\bottomrule |
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\end{tabularx} |
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\end{table} |
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