Table 2.
Effect of the molecule generation strategy.
| Metric | Direct | Indirect | Combined | |
|---|---|---|---|---|
| Correct molecules (↑) | (%) | 0.8 | 6.9 | 7.0 |
| Correct formulas (↑) | (%) | 26.1 | 28.0 | 39.3 |
| DMW% (↓) | min | 3.1 | 4.4 | 2.3 |
| avg | 11.6 | 9.3 | 6.3 | |
| DMF% (↓) | min | 10.4 | 11.9 | 9.2 |
| avg | 24.2 | 22.4 | 21.7 | |
| Fngpcosine (↑) | max | 0.46 | 0.53 | 0.53 |
| avg | 0.33 | 0.36 | 0.36 | |
| MCSratio (↑) | max | 0.65 | 0.66 | 0.68 |
| avg | 0.50 | 0.51 | 0.51 | |
| (↑) | max | 0.50 | 0.55 | 0.55 |
| avg | 0.34 | 0.38 | 0.38 | |
| MCScoef (↑) | max | 0.68 | 0.71 | 0.71 |
| avg | 0.53 | 0.56 | 0.54 |
Comparative evaluation of the top-20 predictions using the direct strategy, the indirect strategy, and the two strategies combined. The arrows show the desired trend for each metric.