Table 3.
Comparison of results obtained from different models for molecule generation using MOSES dataset
| Metric | VAE | AAE | Char-RNN | ORGAN | LatentGAN | GGNN |
|---|---|---|---|---|---|---|
| Valid | 0.1535 | 0.6227 | 0.8161 | 0.756 | 0.6604 | 1 |
| unique@1K | 0.9999 | 0.9999 | 0.99990 | 0.9969 | 0.9969 | 1 |
| unique@10K | 0.9991 | 0.9995 | 0.9996 | 0.9942 | 0.9921 | 1 |
| FCD | 3.2761 | 1.3476 | 0.3249 | 73.595 | 3.8604 | 27.995 |
| SNN | 0.4788 | 0.5332 | 0.5442 | 0.3163 | 0.4412 | 0.2446 |
| Frag | 0.9883 | 0.9917 | 0.9992 | 0.7637 | 0.9832 | 0.5415 |
| Scaf | 0.7211 | 0.8555 | 0.8871 | 0 | 0.4500 | 0.0214 |
| IntDiv | 0.8551 | 0.8553 | 0.8538 | 0.4715 | 0.8525 | 0.8883 |
| IntDiv2 | 0.8483 | 0.8485 | 0.8479 | 0.4530 | 0.8461 | 0.8809 |
| Filters | 0.8503 | 0.9617 | 0.9766 | 0.9413 | 0.9374 | 0.3047 |
| logP | 0.2475 | 0.2606 | 0.0824 | 29.916 | 0.1985 | 0.9640 |
| SA | 0.2665 | 0.0674 | 0.0401 | 1.2772 | 0.4033 | 2.3227 |
| QED | 0.0237 | 0.0036 | 0.0043 | 0.7557 | 0.0379 | 0.1913 |
| Weight | 18.523 | 14.071 | 4.889 | 10.906 | 13.009 | 18.697 |
| Novelty | 0.9995 | 0.9986 | 0.9975 | 1 | 1 | 1 |