Molecular Generation on ZINC 250K (train/test)
0.9997UniquenessGCPN
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| GCPNPost-hoc validity corrections=false2022.10 | 0.9997 | 0.2 | 1 | — | |
| MoFlowPost-hoc validity corrections=false2022.10 | 0.999 | 0.503 | 1 | 100 | |
| MRNNPost-hoc validity corrections=false2022.10 | 0.9989 | 0.65 | 1 | — | |
| ModFlowArchitecture=3D-EGNN, Post-hoc validity corrections=false2022.10 | 0.997 | — | 1 | 100 | |
| ModFlowArchitecture=2D-EGNN, Post-hoc validity corrections=false2022.10 | 0.994 | — | 1 | 100 | |
| ModFlowArchitecture=JT-3D-EGNN, Post-hoc validity corrections=false2022.10 | 0.993 | — | 1 | 100 | |
| GraphDFPost-hoc validity corrections=false2022.10 | 0.992 | 0.89 | 1 | 100 | |
| GraphAFPost-hoc validity corrections=false2022.10 | 0.991 | 0.68 | 1 | 100 | |
| ModFlowArchitecture=JT-2D-EGNN, Post-hoc validity corrections=false2022.10 | 0.991 | — | 1 | 100 | |
| GraphNVPPost-hoc validity corrections=false2022.10 | 0.948 | 0.426 | 1 | 100 | |
| GRFPost-hoc validity corrections=false2022.10 | 0.537 | 0.734 | 1 | 100 | |
| GVAEPost-hoc validity corrections=false2022.10 | 0.09 | 0.072 | 1 | 53.7 |