Molecular Graph Generation on MOSES (test)
100ValidityJT-VAE
Evaluation results
| Method | Links | |||||||
|---|---|---|---|---|---|---|---|---|
| JT-VAEuse hard-coded rules=true2024.02 | 100 | 100 | 99.9 | 97.8 | 1 | 0.53 | 10 | |
| JT-VAE2024.05 | 100 | 100 | 99.9 | 97.8 | 1 | 0.53 | 10 | |
| VAEuse hard-coded rules=true2024.02 | 97.7 | 99.8 | 69.5 | 99.7 | 0.57 | 0.58 | 5.9 | |
| VAE2024.05 | 97.7 | 98.8 | 69.5 | 99.7 | 0.57 | 0.58 | 5.9 | |
| GraphINVENTuse hard-coded rules=true2024.02 | 96.4 | 99.8 | — | 95 | 1.22 | 0.54 | 12.7 | |
| GraphINVENT2024.05 | 96.4 | 99.8 | — | 95 | 1.22 | 0.54 | 12.7 | |
| DisCo-GTbackbone=GT2024.05 | 88.3 | 100 | 97.7 | 95.6 | 1.44 | 0.5 | 15.1 | |
| PARDutilizes extra features=false2024.02 | 86.8 | 100 | 78.2 | 99 | 1 | 0.56 | 2.2 | |
| DiGressutilizes extra features=true2024.02 | 85.7 | 100 | 95 | 97.1 | 1.19 | 0.52 | 14.8 | |
| DiGress2024.05 | 85.7 | 100 | 95 | 97.1 | 1.19 | 0.52 | 14.8 | |
| DisCo-MPNNbackbone=MPNN2024.05 | 83.9 | 100 | 98.8 | 87.3 | 1.63 | 0.48 | 13.5 | |
| ConGress2024.02 | 83.4 | 99.9 | 96.4 | 94.8 | 1.48 | 0.5 | 16.4 | |
| ConGress2024.05 | 83.4 | 99.9 | 96.4 | 94.8 | 1.48 | 0.5 | 16.4 |