From: Improving the performance of models for one-step retrosynthesis through re-ranking
Models | Top-N accuracy (%) | Mean Reciprocal Rank | |||||
---|---|---|---|---|---|---|---|
1 | 3 | 5 | 10 | 20 | 50 | ||
RetroSim | 35.7 (\(\pm 0\)) | 53.3 (\(\pm 0\)) | 62.0 (\(\pm 0\)) | 73.4 (\(\pm 0\)) | 82.3 (\(\pm 0\)) | 88.5 (\(\pm 0\)) | 0.477 (\(\pm 0.000\)) |
RetroSim + Graph-EBM | 51.8 (\(\pm 0.43\)) | 74.5 (\(\pm 0.37\)) | 81.1 (\(\pm 0.17\)) | 86.4 (\(\pm 0.13\)) | 88.5 (\(\pm 0.02\)) | 88.9 (\(\pm 0.00\)) | 0.644 (\(\pm 0.004\)) |
GLN | 51.7 (\(\pm 0.33\)) | 67.8 (\(\pm 0.43\)) | 75.1 (\(\pm 0.32\)) | 83.2 (\(\pm 0.12\)) | 88.9 (\(\pm 0.11\)) | 92.4 (\(\pm 0.06\)) | 0.620 (\(\pm 0.003\)) |
GLN + Graph-EBM | 52.3 (\(\pm 0.01\)) | 74.9 (\(\pm 0.27\)) | 82.0 (\(\pm 0.18\)) | 88.0 (\(\pm 0.02\)) | 91.4 (\(\pm 0.11\)) | 93.0 (\(\pm 0.08\)) | 0.652 (\(\pm 0.001\)) |
GLN + RetroSim + Graph-EBM | 52.5 (\(\pm 0.10\)) | 75.7 (\(\pm 0.15\)) | 83.1 (\(\pm 0.34\)) | 89.7 (\(\pm 0.18\)) | 93.1 (\(\pm 0.12\)) | 94.8 (\(\pm 0.06\)) | 0.658 (\(\pm 0.000\)) |