Molecule Generation on ZINC250k (Valid, NSPDK, FCD)
100ValidityTRAIN.
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| TRAIN.2026.03 | 100 | 0.1 | 1.13 | |
| TRAIN.2026.03 | 100 | 0.1 | 1.13 | |
| UNSIDE2026.03 | 99.98 | 1 | 1.79 | |
| NM-DD2026.03 | 99.92 | 3.48 | 2.65 | |
| FragFMRep. Level=Fragment (Graph), Protocol=one-shot2025.02 | 99.81 | 0.0002 | 0.63 | |
| GGFlowRep. Level=Atom (Graph), Protocol=one-shot2025.02 | 99.63 | 0.001 | 1.455 | |
| SID2026.03 | 99.5 | 2.01 | 2.06 | |
| SIDNFE=1282026.03 | 99.5 | 2.01 | 2.06 | |
| DFMNFE=128, TIME (S)=19992026.03 | 99.41 | 0.55 | 1.48 | |
| HDFMNFE=128, TIME (S)=3942026.03 | 99.3 | 0.43 | 1.23 | |
| HDFM-RNFE=128, TIME (S)=2372026.03 | 99.28 | 0.376 | 1.25 | |
| GRABFN2026.03 | 99.22 | 1.3 | 2.12 | |
| GRABFN2026.03 | 99.22 | 1.3 | 2.12 | |
| DEFOGNFE=5002026.03 | 99.22 | 0.8 | 1.43 | |
| HDFMNFE=64, TIME (S)=2392026.03 | 99.17 | 0.5 | 1.26 | |
| HDFMNFE=32, TIME (S)=1682026.03 | 98.82 | 0.64 | 1.34 | |
| GRUM2026.03 | 98.65 | 1.5 | 2.26 | |
| GRUMNFE=10002026.03 | 98.65 | 1.5 | 2.26 | |
| GruMRep. Level=Atom (Graph), Protocol=one-shot2025.02 | 98.32 | 0.0023 | 2.235 | |
| DIRIFM2026.03 | 97.32 | 1.93 | 2.79 | |
| GDSSRep. Level=Atom (Graph), Protocol=one-shot2025.02 | 97.12 | 0.0192 | 14.032 | |
| DIGRESS2026.03 | 94.99 | 2.1 | 3.48 | |
| DIGRESSNFE=1000, TIME (S)=55172026.03 | 94.99 | 2.1 | 3.48 | |
| DiGressRep. Level=Atom (Graph), Protocol=one-shot2025.02 | 94.98 | 0.0021 | 3.482 | |
| MolHFRep. Level=Atom (Graph), Protocol=one-shot2025.02 | 94.75 | 0.0709 | 22.23 | |
| GSDMRep. Level=Atom (Graph), Protocol=one-shot2025.02 | 92.57 | 0.0168 | 12.435 | |
| GraphDFRep. Level=Atom (Graph), Protocol=autoregressive2025.02 | 89.72 | 0.1737 | 33.899 | |
| SwinGNNRep. Level=Atom (Graph), Protocol=one-shot2025.02 | 86.16 | 0.0047 | 4.398 | |
| SPARSEDIFFNFE=2000, TIME (S)=98262026.03 | 76.05 | 55.1 | 15.82 | |
| DISCDIF2026.03 | 74.17 | 4.08 | 4.78 | |
| GraphAFRep. Level=Atom (Graph), Protocol=autoregressive2025.02 | 67.92 | 0.0432 | 16.128 | |
| NM-CD2026.03 | 57.96 | 13.65 | 9.51 |