Property Optimization on ZINC250K (test)
0.8441st Order MetricMRNN
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| MRNNmax atoms=602021.06 | 0.844 | 0.796 | 0.736 | |
| MRNN2022.10 | 0.844 | 0.799 | 0.736 | |
| FREEDmax atoms=602021.06 | 0.92 | 0.919 | 0.908 | |
| JT-VAEmax atoms=602021.06 | 0.925 | 0.911 | 0.91 | |
| JTVAE2022.10 | 0.925 | 0.911 | 0.91 | |
| MARSmax atoms=602021.06 | 0.944 | 0.943 | 0.942 | |
| GAmax atoms=602021.06 | 0.946 | 0.944 | 0.932 | |
| H-VAE*max atoms=602021.06 | 0.947 | 0.946 | 0.946 | |
| ModFlowArchitecture=JT-2D-EGNN2022.10 | 0.947 | 0.941 | 0.939 | |
| GCPNmax atoms=602021.06 | 0.948 | 0.947 | 0.946 | |
| GraphAFmax atoms=602021.06 | 0.948 | 0.948 | 0.947 | |
| GraphDFmax atoms=602021.06 | 0.948 | 0.948 | 0.948 | |
| F-VAE*max atoms=602021.06 | 0.948 | 0.948 | 0.947 | |
| PS-VAEmax atoms=602021.06 | 0.948 | 0.948 | 0.948 | |
| ZINC (dataset)2022.10 | 0.948 | 0.948 | 0.948 | |
| GCPN2022.10 | 0.948 | 0.947 | 0.945 | |
| GraphAF2022.10 | 0.948 | 0.948 | 0.947 | |
| GraphDF2022.10 | 0.948 | 0.948 | 0.948 | |
| MoFlow2022.10 | 0.948 | 0.948 | 0.948 | |
| ModFlowArchitecture=2D-EGNN2022.10 | 0.948 | 0.941 | 0.937 | |
| ModFlowArchitecture=3D-EGNN2022.10 | 0.948 | 0.937 | 0.931 | |
| ModFlowArchitecture=JT-3D-EGNN2022.10 | 0.948 | 0.948 | 0.945 | |
| JT-VAEmax atoms=602021.06 | 5.3 | 4.93 | 4.49 | |
| FREEDmax atoms=602021.06 | 6.74 | 6.65 | 6.42 | |
| MARSmax atoms=602021.06 | 7.24 | 6.44 | 6.43 | |
| GCPNmax atoms=602021.06 | 7.98 | 7.85 | 7.8 | |
| MRNNmax atoms=602021.06 | 8.63 | 6.08 | 4.73 | |
| H-VAE*max atoms=602021.06 | 11.41 | 9.67 | 9.31 | |
| GraphAFmax atoms=602021.06 | 12.23 | 11.29 | 11.05 | |
| GAmax atoms=602021.06 | 12.25 | 12.22 | 12.2 | |
| F-VAE*max atoms=602021.06 | 13.5 | 12.62 | 12.4 | |
| GraphDFmax atoms=602021.06 | 13.7 | 13.18 | 13.17 | |
| PS-VAEmax atoms=602021.06 | 13.95 | 13.83 | 13.65 |