Receptor Docking Affinity on TDC DRD3 (leaderboard)
-7Affinity ScoreMolDQN
Evaluation results
| Method | Links | |
|---|---|---|
| MolDQNEvaluation Budget=100 evals2022.01 | -7 | |
| MolDQNEvaluation Budget=500 evals2022.01 | -7.6 | |
| MolDQNEvaluation Budget=1000 evals2022.01 | -7.8 | |
| MARSEvaluation Budget=100 evals2022.01 | -9.1 | |
| MARSEvaluation Budget=500 evals2022.01 | -9.8 | |
| MolDQNEvaluation Budget=5000 evals2022.01 | -10 | |
| SMI-LSTMEvaluation Budget=100 evals2022.01 | -11.1 | |
| MARSEvaluation Budget=1000 evals2022.01 | -11.1 | |
| SMI-LSTMEvaluation Budget=500 evals2022.01 | -11.4 | |
| MARSEvaluation Budget=5000 evals2022.01 | -11.4 | |
| GCPNEvaluation Budget=100 evals2022.01 | -11.6 | |
| Graph-GAEvaluation Budget=100 evals2022.01 | -11.8 | |
| SMI-LSTMEvaluation Budget=1000 evals2022.01 | -12 | |
| GCPNEvaluation Budget=500 evals2022.01 | -12 | |
| GCPNEvaluation Budget=1000 evals2022.01 | -12 | |
| GCPNEvaluation Budget=5000 evals2022.01 | -12.3 | |
| Graph-GAEvaluation Budget=500 evals2022.01 | -12.5 | |
| TURBORepresentation=SELFIES, Evaluation Budget=100 evals2022.01 | -12.6 | |
| LS-BORepresentation=SELFIES, Evaluation Budget=100 evals2022.01 | -12.6 | |
| LS-BORepresentation=SELFIES, Evaluation Budget=500 evals2022.01 | -12.6 | |
| LS-BORepresentation=SELFIES, Evaluation Budget=1000 evals2022.01 | -12.6 | |
| LS-BORepresentation=SELFIES, Evaluation Budget=5000 evals2022.01 | -12.6 | |
| LOL-BORepresentation=JTVAE, Evaluation Budget=100 evals2022.01 | -12.6 | |
| TURBORepresentation=JTVAE, Evaluation Budget=100 evals2022.01 | -12.6 | |
| TURBORepresentation=JTVAE, Evaluation Budget=500 evals2022.01 | -12.6 | |
| LS-BORepresentation=JTVAE, Evaluation Budget=100 evals2022.01 | -12.6 | |
| LS-BORepresentation=JTVAE, Evaluation Budget=500 evals2022.01 | -12.6 | |
| LS-BORepresentation=JTVAE, Evaluation Budget=1000 evals2022.01 | -12.6 | |
| LS-BORepresentation=JTVAE, Evaluation Budget=5000 evals2022.01 | -12.6 | |
| T-LBOEvaluation Budget=100 evals2022.01 | -12.6 | |
| T-LBOEvaluation Budget=500 evals2022.01 | -12.6 | |
| T-LBOEvaluation Budget=1000 evals2022.01 | -12.6 | |
| TURBORepresentation=SELFIES, Evaluation Budget=500 evals2022.01 | -12.7 | |
| LOL-BORepresentation=JTVAE, Evaluation Budget=500 evals2022.01 | -12.7 | |
| TURBORepresentation=JTVAE, Evaluation Budget=1000 evals2022.01 | -12.7 | |
| TURBORepresentation=JTVAE, Evaluation Budget=5000 evals2022.01 | -12.7 | |
| LOL-BORepresentation=JTVAE, Evaluation Budget=1000 evals2022.01 | -12.8 | |
| T-LBOEvaluation Budget=5000 evals2022.01 | -12.8 | |
| TURBORepresentation=SELFIES, Evaluation Budget=1000 evals2022.01 | -12.9 | |
| TURBORepresentation=SELFIES, Evaluation Budget=5000 evals2022.01 | -13 | |
| LOL-BORepresentation=SELFIES, Evaluation Budget=100 evals2022.01 | -13.1 | |
| LOL-BORepresentation=JTVAE, Evaluation Budget=5000 evals2022.01 | -13.1 | |
| Graph-GAEvaluation Budget=1000 evals2022.01 | -13.2 | |
| LOL-BORepresentation=SELFIES, Evaluation Budget=500 evals2022.01 | -13.3 | |
| LOL-BORepresentation=SELFIES, Evaluation Budget=1000 evals2022.01 | -13.8 | |
| SMI-LSTMEvaluation Budget=5000 evals2022.01 | -14.5 | |
| LOL-BORepresentation=SELFIES, Evaluation Budget=5000 evals2022.01 | -15.4 | |
| Graph-GAEvaluation Budget=5000 evals2022.01 | -16.5 |