Conditional Molecular Generation on 10K Polymers (test)
100ValidityGraph GA
Evaluation Results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Graph GA2026.05 | 100 | — | 88.38 | 92.33 | 9.1974 | 1.9921 | 2.301 | 1.9577 | 2.0836 | |
| MARS2026.05 | 100 | — | 83.02 | 93.13 | 7.5231 | 1.8755 | 2.3397 | 1.6079 | 1.941 | |
| JTVAE-BO2026.05 | 100 | — | 75.66 | 75.24 | 24.6281 | 1.4501 | 1.2734 | 1.1529 | 1.2921 | |
| LSTM-HC2026.05 | 99 | — | 86.37 | 94.92 | 6.352 | 1.2168 | 1.5258 | 1.137 | 1.2932 | |
| CoMoleRL=false2026.05 | 98.83 | 98.44 | 85.64 | 96.3 | 9.4849 | 0.6442 | 0.7888 | 0.6709 | 0.7013 | |
| DiGress2026.05 | 98.2 | 25.43 | 89.61 | 43.5 | 26.0657 | 1.3147 | 1.564 | 1.4411 | 1.4399 | |
| DiGress v22026.05 | 97.88 | 39.27 | 91.18 | 30.27 | 18.9923 | 1.3355 | 1.5506 | 1.4427 | 1.4429 | |
| MOOD2026.05 | 97.13 | 90.04 | 81.29 | 9.24 | 35.8194 | 1.5727 | 1.6971 | 1.4646 | 1.5781 | |
| CoMoleRL=true2026.05 | 95.39 | 95 | 86.44 | 94.05 | 9.9854 | 0.3975 | 0.472 | 0.425 | 0.4315 | |
| FREED2026.05 | 94.66 | — | 82.84 | 30.46 | 13.9356 | 0.7376 | 0.8423 | 0.7652 | 0.7817 | |
| GDSS2026.05 | 94.12 | 88.76 | 78.29 | 0.3 | 31.2573 | 1.4821 | 1.5844 | 1.3503 | 1.4723 | |
| Graph DiT2026.05 | 81.76 | 85.36 | 87.25 | 96.24 | 5.8218 | 0.8185 | 0.9472 | 0.7836 | 0.8498 | |
| DeFoG2026.05 | 46.09 | 29.88 | 91.73 | 68.28 | 15.1224 | 1.4314 | 1.585 | 1.1998 | 1.4054 | |
| GDPO2026.05 | 25.78 | 29.65 | 87.66 | 9.73 | 28.4533 | 0.7934 | 0.865 | 0.7527 | 0.8037 |