diff --git a/README.md b/README.md index 852b8b94..cfcf3ad4 100644 --- a/README.md +++ b/README.md @@ -183,31 +183,30 @@ We used the default configuration for each algorithm, including the GRU model fo Additionally, for Reinvent we also tested the configuration proposed in the MolOpt paper. | Task | [REINFORCE][3] | [REINVENT][4] | [REINVENT MolOpt][6] | [AHC][5] | [A2C][2] | [PPO][1] | [PPOD][7] | -|-------------------------------|-----------|----------|-----------------|-------|-------|-------|-------|-------| -| Albuterol_similarity | 0.68 ± 0.03 | 0.69 ± 0.02 | 0.90 ± 0.01 | 0.77 ± 0.02 | 0.82 ± 0.04 | 0.93 ± 0.02 | **0.94 ± 0.00** | -| Amlodipine_MPO | 0.55 ± 0.01 | 0.56 ± 0.01 | 0.65 ± 0.06 | 0.56 ± 0.01 | 0.55 ± 0.01 | 0.58 ± 0.03 | **0.68 ± 0.02** | -| C7H8N2O2 | 0.83 ± 0.01 | 0.82 ± 0.03 | **0.90 ± 0.02** | 0.76 ± 0.04 | 0.84 ± 0.04 | 0.89 ± 0.01 | 0.89 ± 0.03 | -| C9H10N2O2PF2Cl | 0.70 ± 0.02 | 0.70 ± 0.02 | 0.76 ± 0.03 | 0.68 ± 0.02 | 0.69 ± 0.03 | 0.66 ± 0.02 | **0.79 ± 0.02** | -| Celecoxxib_rediscovery | 0.63 ± 0.02 | 0.64 ± 0.03 | 0.77 ± 0.02 | 0.72 ± 0.02 | 0.73 ± 0.06 | 0.65 ± 0.12 | **0.82 ± 0.03** | -| DRD2 | 0.98 ± 0.00 | 0.97 ± 0.00 | **0.99 ± 0.00** | 0.98 ± 0.01 | 0.98 ± 0.01 | **0.99 ± 0.00** | **0.99 ± 0.00** | -| Deco_hop | 0.63 ± 0.00 | 0.63 ± 0.01 | **0.67 ± 0.01** | 0.64 ± 0.01 | 0.62 ± 0.00 | 0.62 ± 0.01 | 0.66 ± 0.02 | -| Fexofenadine_MPO | 0.71 ± 0.01 | 0.71 ± 0.00 | **0.80 ± 0.03** | 0.72 ± 0.00 | 0.71 ± 0.00 | 0.73 ± 0.00 | 0.78 ± 0.01 | -| GSK3B | 0.84 ± 0.01 | 0.84 ± 0.02 | **0.92 ± 0.02** | 0.82 ± 0.01 | 0.85 ± 0.02 | 0.90 ± 0.02 | **0.92 ± 0.02**| -| JNK3 | 0.75 ± 0.03 | 0.75 ± 0.02 | 0.85 ± 0.04 | 0.75 ± 0.01 | 0.74 ± 0.06 | 0.80 ± 0.04 | **0.87 ± 0.02**| -| Median_molecules_1 | 0.26 ± 0.00 | 0.24 ± 0.00 | **0.36 ± 0.02** | 0.24 ± 0.00 | 0.31 ± 0.01 | 0.33 ± 0.02 | 0.35 ± 0.02 | -| Median_molecules_2 | 0.22 ± 0.00 | 0.22 ± 0.00 | 0.28 ± 0.01 | 0.24 ± 0.00 | 0.25 ± 0.01 | 0.25 ± 0.02 | **0.29 ± 0.01**| -| Mestranol_similarity | 0.60 ± 0.03 | 0.55 ± 0.04 | 0.85 ± 0.07 | 0.66 ± 0.04 | 0.69 ± 0.07 | 0.75 ± 0.15 | **0.89 ± 0.05**| -| Osimertinib_MPO | 0.82 ± 0.01 | 0.82 ± 0.00 | **0.86 ± 0.01** | 0.83 ± 0.00 | 0.81 ± 0.01 | 0.82 ± 0.01 | 0.84 ± 0.00 | -| Perindopril_MPO | 0.48 ± 0.01 | 0.47 ± 0.00 | **0.54 ± 0.01** | 0.47 ± 0.01 | 0.48 ± 0.00 | 0.50 ± 0.01 | 0.53 ± 0.00 | -| QED | **0.94 ± 0.00**| **0.94 ± 0.00**| **0.94 ± 0.00** | **0.94 ± 0.00**| **0.94 ± 0.00**| **0.94 ± 0.00**| **0.94 ± 0.00**| -| Ranolazine_MPO | 0.70 ± 0.01 | 0.69 ± 0.00 | **0.76 ± 0.01** | 0.70 ± 0.00 | 0.74 ± 0.01 | 0.73 ± 0.01 | 0.75 ± 0.00 | -| Scaffold_hop | 0.80 ± 0.00 | 0.79 ± 0.00 | **0.86 ± 0.02** | 0.80 ± 0.01 | 0.80 ± 0.00 | 0.80 ± 0.02 | 0.84 ± 0.03 | -| Sitagliptin_MPO | 0.34 ± 0.02 | 0.33 ± 0.01 | 0.38 ± 0.03 | 0.33 ± 0.02 | **0.39 ± 0.02**| 0.32 ± 0.02 | **0.39 ± 0.02**| -| Thiothixene_rediscovery | 0.41 ± 0.01 | 0.41 ± 0.00 | 0.56 ± 0.04 | 0.45 ± 0.02 | 0.48 ± 0.04 | 0.48 ± 0.06 | **0.58 ± 0.09**| -| Troglitazone_rediscovery | 0.31 ± 0.02 | 0.31 ± 0.02 | 0.47 ± 0.05 | 0.34 ± 0.01 | 0.35 ± 0.02 | 0.46 ± 0.07 | **0.52 ± 0.06**| -| Valsartan_smarts | **0.03 ± 0.00**| 0.02 ± 0.00 | 0.02 ± 0.00 | 0.02 ± 0.00 | 0.02 ± 0.00 | **0.03 ± 0.00**| **0.03 ± 0.00**| -| Zaleplon_MPO | 0.47 ± 0.01 | 0.47 ± 0.01 | **0.52 ± 0.01** | 0.48 ± 0.01 | 0.47 ± 0.01 | 0.50 ± 0.02 | **0.52 ± 0.01**| -| **Total** | **13.67** | **13.60** | **15.65** | **13.91** | **14.27** | **14.65** | **15.80** | +|-------------------------------|----------------|---------------|----------------------|------------|------------|------------|------------| +| Albuterol_similarity | 0.68 ± 0.03 | 0.69 ± 0.02 | 0.90 ± 0.01 | 0.77 ± 0.02 | 0.82 ± 0.04 | 0.93 ± 0.02 | **0.94 ± 0.00** | +| Amlodipine_MPO | 0.55 ± 0.01 | 0.56 ± 0.01 | 0.65 ± 0.06 | 0.56 ± 0.01 | 0.55 ± 0.01 | 0.58 ± 0.03 | **0.68 ± 0.02** | +| C7H8N2O2 | 0.83 ± 0.01 | 0.82 ± 0.03 | **0.90 ± 0.02** | 0.76 ± 0.04 | 0.84 ± 0.04 | 0.89 ± 0.01 | 0.89 ± 0.03 | +| C9H10N2O2PF2Cl | 0.70 ± 0.02 | 0.70 ± 0.02 | 0.76 ± 0.03 | 0.68 ± 0.02 | 0.69 ± 0.03 | 0.66 ± 0.02 | **0.79 ± 0.02** | +| Celecoxxib_rediscovery | 0.63 ± 0.02 | 0.64 ± 0.03 | 0.77 ± 0.02 | 0.72 ± 0.02 | 0.73 ± 0.06 | 0.65 ± 0.12 | **0.82 ± 0.03** | +| DRD2 | 0.98 ± 0.00 | 0.97 ± 0.00 | **0.99 ± 0.00** | 0.98 ± 0.01 | 0.98 ± 0.01 | **0.99 ± 0.00** | **0.99 ± 0.00** | +| Deco_hop | 0.63 ± 0.00 | 0.63 ± 0.01 | **0.67 ± 0.01** | 0.64 ± 0.01 | 0.62 ± 0.00 | 0.62 ± 0.01 | 0.66 ± 0.02 | +| Fexofenadine_MPO | 0.71 ± 0.01 | 0.71 ± 0.00 | **0.80 ± 0.03** | 0.72 ± 0.00 | 0.71 ± 0.00 | 0.73 ± 0.00 | 0.78 ± 0.01 | +| GSK3B | 0.84 ± 0.01 | 0.84 ± 0.02 | **0.92 ± 0.02** | 0.82 ± 0.01 | 0.85 ± 0.02 | 0.90 ± 0.02 | **0.92 ± 0.02** | +| JNK3 | 0.75 ± 0.03 | 0.75 ± 0.02 | 0.85 ± 0.04 | 0.75 ± 0.01 | 0.74 ± 0.06 | 0.80 ± 0.04 | **0.87 ± 0.02** | +| Median_molecules_1 | 0.26 ± 0.00 | 0.24 ± 0.00 | **0.36 ± 0.02** | 0.24 ± 0.00 | 0.31 ± 0.01 | 0.33 ± 0.02 | 0.35 ± 0.02 | +| Median_molecules_2 | 0.22 ± 0.00 | 0.22 ± 0.00 | 0.28 ± 0.01 | 0.24 ± 0.00 | 0.25 ± 0.01 | 0.25 ± 0.02 | **0.29 ± 0.01** | +| Mestranol_similarity | 0.60 ± 0.03 | 0.55 ± 0.04 | 0.85 ± 0.07 | 0.66 ± 0.04 | 0.69 ± 0.07 | 0.75 ± 0.15 | **0.89 ± 0.05** | +| Osimertinib_MPO | 0.82 ± 0.01 | 0.82 ± 0.00 | **0.86 ± 0.01** | 0.83 ± 0.00 | 0.81 ± 0.01 | 0.82 ± 0.01 | 0.84 ± 0.00 | +| Perindopril_MPO | 0.48 ± 0.01 | 0.47 ± 0.00 | **0.54 ± 0.01** | 0.47 ± 0.01 | 0.48 ± 0.00 | 0.50 ± 0.01 | 0.53 ± 0.00 | +| QED | **0.94 ± 0.00**| **0.94 ± 0.00** | **0.94 ± 0.00** | **0.94 ± 0.00** | **0.94 ± 0.00** | **0.94 ± 0.00** | **0.94 ± 0.00** | +| Scaffold_hop | 0.80 ± 0.00 | 0.79 ± 0.00 | **0.86 ± 0.02** | 0.80 ± 0.01 | 0.80 ± 0.00 | 0.80 ± 0.02 | 0.84 ± 0.03 | +| Sitagliptin_MPO | 0.34 ± 0.02 | 0.33 ± 0.01 | 0.38 ± 0.03 | 0.33 ± 0.02 | **0.39 ± 0.02** | 0.32 ± 0.02 | **0.39 ± 0.02** | +| Thiothixene_rediscovery | 0.41 ± 0.01 | 0.41 ± 0.00 | 0.56 ± 0.04 | 0.45 ± 0.02 | 0.48 ± 0.04 | 0.48 ± 0.06 | **0.58 ± 0.09** | +| Troglitazone_rediscovery | 0.31 ± 0.02 | 0.31 ± 0.02 | 0.47 ± 0.05 | 0.34 ± 0.01 | 0.35 ± 0.02 | 0.46 ± 0.07 | **0.52 ± 0.06** | +| Valsartan_smarts | **0.03 ± 0.00** | 0.02 ± 0.00 | 0.02 ± 0.00 | 0.02 ± 0.00 | 0.02 ± 0.00 | **0.03 ± 0.00** | **0.03 ± 0.00** | +| Zaleplon_MPO | 0.47 ± 0.01 | 0.47 ± 0.01 | **0.52 ± 0.01** | 0.48 ± 0.01 | 0.47 ± 0.01 | 0.50 ± 0.02 | **0.52 ± 0.01** | +| **Total** | **13.67** | **13.60** | **15.65** | **13.91** | **14.27** | **14.65** | **15.80** | [1]: https://arxiv.org/abs/1707.06347