Table 3.
Results on the GuacaMol benchmark
| Benchmark | SOTA methods | EvoMol | |||||||
|---|---|---|---|---|---|---|---|---|---|
| SMILES LSTM | Graph GA | CReM [5] | MSO [9] |
Primary actions | All actions | From Methane | Best run | Best scores | |
| Celecoxib rediscovery | 1.000 | 1.000 | 1.000 | 1.000 | 0.714 | 0.978 | 0.923 | 1.000 | 1.000 |
| Troglitazone rediscovery | 1.000 | 1.000 | 1.000 | 1.000 | 0.936 | 1.000 | 0.676 | 1.000 | 1.000 |
| Thiotixene rediscovery | 1.000 | 1.000 | 1.000 | 1.000 | 0.852 | 0.876 | 0.695 | 1.000 | 1.000 |
| Aripiprazole similarity | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 0.964 | 1.000 | 1.000 |
| Albuterol similarity | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 0.878 | 1.000 | 1.000 |
| Mestranol similarity | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
| 0.993 | 0.971 | 0.966 | 0.997 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | |
| 0.879 | 0.982 | 0.940 | 1.000 | 1.000 | 0.998 | 1.000 | 1.000 | 1.000 | |
| Median molecules 1 | 0.438 | 0.406 | 0.371 | 0.437 | 0.446 | 0.455 | 0.455 | 0.455 | 0.455 |
| Median molecules 2 | 0.422 | 0.432 | 0.434 | 0.395 | 0.411 | 0.417 | 0.286 | 0.417 | 0.417 |
| Osimertinib MPO | 0.907 | 0.953 | 0.995 | 0.966 | 0.959 | 0.955 | 0.911 | 0.969 | 0.978 |
| Fexonadine MPO | 0.959 | 0.998 | 1.000 | 1.000 | 0.966 | 1.000 | 0.981 | 1.000 | 1.000 |
| Ranolazine MPO | 0.855 | 0.920 | 0.969 | 0.931 | 0.943 | 0.966 | 0.967 | 0.957 | 1.000 |
| Perindopril MPO | 0.808 | 0.792 | 0.815 | 0.834 | 0.809 | 0.845 | 0.789 | 0.827 | 0.884 |
| Amlodipine MPO | 0.894 | 0.894 | 0.902 | 0.900 | 0.874 | 0.867 | 0.796 | 0.869 | 0.906 |
| Sitagliptin MPO | 0.545 | 0.891 | 0.763 | 0.868 | 0.943 | 0.915 | 0.946 | 0.926 | 0.966 |
| Zaleplon MPO | 0.669 | 0.754 | 0.770 | 0.764 | 0.791 | 0.791 | 0.771 | 0.793 | 0.810 |
| Valsartan SMARTS | 0.978 | 0.990 | 0.994 | 0.994 | 0.999 | 0.998 | 0.000 | 0.998 | 1.000 |
| deco hop | 0.996 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 0.607 | 1.000 | 1.000 |
| scaffold hop | 0.998 | 1.000 | 1.000 | 1.000 | 0.989 | 1.000 | 0.655 | 1.000 | 1.000 |
| total | 17.340 | 17.983 | 17.919 | 18.086 | 17.632 | 18.060 | 15.298 | 18.210 | 18.415 |
| total MPO only | 5.637 | 6.202 | 6.214 | 6.263 | 6.286 | 6.339 | 6.160 | 6.341 | 6.544 |
SMILES LSTM and Graph GA values are reported form the GuacaMol article. Values for CReM and MSO methods are reported from their respective articles. Values in the three first EvoMol columns correspond to the mean scores on 10 executions for different initial conditions and parameters. The best run column reports the values of the best execution. The best scores corresponds for each task to the best encountered value during all executions independently of the run and thus, the totals in this column are virtual