update README

Acellera · May 18, 2024 · bc35794 · bc35794
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@@ -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