Molecule generation on QM9H
98.9Validity (%)TRAIN. SET
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| TRAIN. SET2026.03 | 98.9 | 0.062 | 0.121 | 99.81 | |
| TRAIN.Source=Training set samples2026.03 | 98.9 | 0.062 | 0.0001 | — | |
| TRAIN.2026.03 | 98.9 | 0.062 | 121 | — | |
| UNSIDE2026.03 | 98.87 | 0.152 | 0.487 | 96.33 | |
| UNSIDEDenoiser=Simplex-based, Sampling=Unrestrained simplex denoising2026.03 | 98.87 | 0.152 | 0.0005 | — | |
| NM-DD2026.03 | 97.97 | 0.366 | 1.149 | 95.23 | |
| NM-DDDenoiser=Discrete, Sampling=Non-Markovian variant2026.03 | 97.97 | 0.366 | 0.0011 | — | |
| SIDNFE=1282026.03 | 97.97 | 0.37 | 1,150 | — | |
| DFMNFE=128, TIME (S)=842.52026.03 | 97.17 | 0.25 | 440 | — | |
| HDFMNFE=128, TIME (S)=333.52026.03 | 95.78 | 0.23 | 530 | — | |
| DIGRESS2026.03 | 95.4 | — | — | 97.6 | |
| DIGRESSType=Discrete diffusion2026.03 | 95.4 | — | — | — | |
| DIGRESSNFE=10002026.03 | 95.4 | — | — | — | |
| HDFMNFE=32, TIME (S)=174.12026.03 | 94.22 | 0.24 | 470 | — | |
| DIRIFM2026.03 | 92.2 | 0.356 | 0.495 | 97.53 | |
| DIRIFMDenoiser=Simplex-based, Sampling=Dirichlet flow-matching2026.03 | 92.2 | 0.356 | 0.0005 | — | |
| NM-CD2026.03 | 31.29 | 1.688 | 22.675 | 91.45 | |
| NM-CDDenoiser=Continuous, Sampling=Non-Markovian Continuous Diffusion2026.03 | 31.29 | 1.69 | 0.0227 | — | |
| DISCDIF2026.03 | 22.29 | 4.246 | 41.932 | 73.72 | |
| DISCDIFDenoiser=Discrete, Sampling=Standard discrete diffusion2026.03 | 22.29 | 4.246 | 0.0419 | — | |
| DISCDIFNFE=1282026.03 | 22.29 | 4.27 | 41,930 | — |