Table 3 Performance of the AMNet with and without molecule symmetry identification
From: Learning symmetry-aware atom mapping in chemical reactions through deep graph matching
Symmetry | Avg. Acc. | %Top@1 | %Top@3 | %Top@5 | %Top@10 |
|---|---|---|---|---|---|
\((\%)\pm \hbox {std}\) | \((\%)\pm \hbox {std}\) | \((\%)\pm \hbox {std}\) | \((\%)\pm \hbox {std}\) | \((\%)\pm \hbox {std}\) | |
Yes | \({{\textbf {97.3}}}\pm 0.1\) | \({{\textbf {66.2}}}\pm 0.1\) | \({{\textbf {96.6}}}\pm 0.0\) | \({{\textbf {99.3}}}\pm 0.0\) | \({{\textbf {99.7}}}\pm 0.0\) |
No | \(83.7\pm 0.2\) | \(43.8\pm 0.2\) | \(79.9\pm 0.1\) | \(96.2 \pm 0.0\) | \(98.7\pm 0.0\) |