Molecular Graph Generation on QM9
99.93ValidityMiCaM
Evaluation results
| Method | Links | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MiCaM2025.02 | 99.93 | 93.89 | 83.25 | — | — | — | 1.045 | 0.001 | — | — | — | — | |
| GSDM2025.02 | 99.9 | — | — | — | — | — | 2.65 | 0.003 | — | — | — | — | |
| Structure-Guided Autoregressive frameworkBackbone=LSTM2026.06 | 99.9 | 100 | 97.31 | — | — | — | 9.66 | — | — | 99.31 | 92.73 | — | |
| GBD2026.02 | 99.88 | — | — | — | — | — | — | 0.0002 | — | — | — | — | |
| CatFlowType=Flow, Space=G^d2025.06 | 99.81 | 99.95 | 49 | 48.91 | 49 | 48.88 | — | — | — | — | — | — | |
| CatFlow2025.02 | 99.81 | 99.95 | — | — | — | — | 0.441 | — | — | — | — | — | |
| Flowette2026.02 | 99.81 | 99.3 | — | — | — | — | — | 0.0003 | — | — | — | — | |
| GraphBFN2026.02 | 99.73 | — | — | — | — | — | — | 0.0002 | — | — | — | — | |
| GruM2026.02 | 99.69 | 96.9 | — | — | — | — | — | 0.0002 | — | — | — | — | |
| GDSSplus_TF=true2026.02 | 99.68 | — | — | — | — | — | — | 0.0024 | — | — | — | — | |
| SID2026.02 | 99.67 | 95.66 | — | — | — | — | — | 0.0001 | — | — | — | — | |
| Cometh2025.02 | 99.59 | 96.75 | 72.06 | — | — | — | 0.248 | 0.0005 | — | — | — | — | |
| GenGNNFramework=DiGress, Backbone=GenGNN2026.03 | 99.49 | — | — | — | — | — | — | — | — | — | — | — | |
| GTFramework=DiGress, Backbone=GT2026.03 | 99.36 | — | — | — | — | — | — | — | — | — | — | — | |
| DeFoG2026.02 | 99.3 | 96.3 | — | — | — | — | — | — | — | — | — | — | |
| GenGNNFramework=DeFoG, Backbone=GenGNN2026.03 | 99.26 | — | — | — | — | — | — | — | — | — | — | — | |
| DeFoG2025.02 | 99.26 | 96.61 | 72.57 | — | — | — | 0.268 | 0.0005 | — | — | — | — | |
| GTFramework=DeFoG, Backbone=GT2026.03 | 99.25 | — | — | — | — | — | — | — | — | — | — | — | |
| PPGNFramework=DiGress, Backbone=PPGN2026.03 | 99.23 | — | — | — | — | — | — | — | — | — | — | — | |
| DiGressType=Diffusion, Space=G^d2025.06 | 99 | 96.2 | 33.4 | 33.07 | 34.7 | 31.81 | — | — | — | — | — | — | |
| DiGress2025.02 | 99 | 96.66 | 33.4 | — | — | — | 0.36 | 0.0005 | — | — | — | — | |
| HOG-Diff2025.02 | 98.74 | 97.1 | 75.12 | — | — | — | 0.172 | 0.0003 | — | — | — | — | |
| PPGNFramework=DeFoG, Backbone=PPGN2026.03 | 98.69 | — | — | — | — | — | — | — | — | — | — | — | |
| DiGress2026.02 | 98.19 | 96.2 | — | — | — | — | — | 0.0003 | — | — | — | — | |
| HGDMType=Diffusion, Space=G^d x B^n2025.06 | 98.04 | 97.27 | 69.63 | 68.27 | 71.6 | 66.4 | — | — | — | — | — | — | |
| PARD2026.06 | 96.73 | 95.99 | 37.23 | — | — | — | 2.13 | — | — | 98.4 | 86.1 | — | |
| EQUIMF2026.04 | 95.8 | — | — | — | — | — | — | — | — | 98.9 | 93 | 95 | |
| GDSSType=Diffusion, Space=G^d2025.06 | 95.72 | 98.46 | 86.27 | 82.58 | 87.6 | 81.31 | — | — | — | — | — | — | |
| GDSS2025.02 | 95.72 | 98.46 | 86.27 | — | — | — | 2.9 | 0.003 | — | — | — | — | |
| GDSS2026.02 | 95.72 | 98.46 | — | — | — | — | — | 0.0033 | — | — | — | — | |
| EQUIFM2026.04 | 94.2 | — | — | — | — | — | — | — | — | 98.9 | 88 | 93.2 | |
| GraphDF2025.02 | 93.88 | 98.58 | 98.54 | — | — | — | 10.928 | 0.064 | — | — | — | — | |
| EDM-Bridge2026.04 | 92 | — | — | — | — | — | — | — | — | 98.8 | 84.6 | 90.7 | |
| EDM2026.04 | 91.9 | — | — | — | — | — | — | — | — | 98.7 | 82 | 90.7 | |
| MoFlow2025.02 | 91.36 | 98.65 | 94.72 | — | — | — | 4.467 | 0.017 | — | — | — | — | |
| HVQVAE+FlowType=Flow, Space=B^n_c2025.06 | 91.02 | 100 | 93.77 | 85.35 | 93.8 | 85.34 | — | — | — | — | — | — | |
| GDM-AUG2026.04 | 90.4 | — | — | — | — | — | — | — | — | 97.6 | 71.6 | 89.5 | |
| GraphArm2025.02 | 90.25 | 95.62 | 70.39 | — | — | — | 1.22 | 0.002 | — | — | — | — | |
| GraphARM2026.02 | 90.25 | 95.65 | — | — | — | — | — | 0.002 | — | — | — | — | |
| VQGAEType=Autoregressive, Space=R^d2025.06 | 88.6 | — | — | — | — | — | — | — | — | — | — | — | |
| SPECTRE2025.02 | 87.3 | 35.7 | 97.28 | — | — | — | 47.96 | 0.163 | — | — | — | — | |
| HVQVAEType=One-shot, Space=B^n_c2025.06 | 85.93 | 96.59 | 77.64 | 66.72 | 80.4 | 64.44 | — | — | — | — | — | — | |
| G-Schnet2026.04 | 85.5 | — | — | — | — | — | — | — | — | 95.7 | 68.1 | 80.3 | |
| GraphAF2025.02 | 74.43 | 88.64 | 86.59 | — | — | — | 5.625 | 0.021 | — | — | — | — | |
| GraphAFType=Flow, Space=G^d2025.06 | 67 | 94.51 | 88.83 | 59.52 | 94 | 56.25 | — | — | — | — | — | — | |
| EDP-GNNType=Diffusion, Space=G^d2025.06 | 47.52 | 99.25 | 86.58 | 41.14 | 87.2 | 40.83 | — | — | — | — | — | — | |
| EDP-GNN2025.02 | 47.52 | 99.25 | 86.58 | — | — | — | 2.68 | 0.005 | — | — | — | — | |
| EDP-GNN2026.02 | 47.52 | 99.25 | — | — | — | — | — | 0.0046 | — | — | — | — | |
| GraphVAEType=One-shot, Space=R^d2025.06 | 45.8 | 30.5 | 66.1 | 30.27 | — | 9.23 | — | — | — | — | — | — | |
| ENF2026.04 | 40.2 | — | — | — | — | — | — | — | — | 85 | 4.9 | 39.4 | |
| GDM2026.04 | — | — | — | — | — | — | — | — | — | 97 | 63.2 | — | |
| GDSS-OCSampling time=0.73e22026.04 | — | — | — | — | — | — | 4.584 | — | 0.016 | — | — | — | |
| GDSS-OC-S++Sampling time=5.102026.04 | — | — | — | — | — | — | 1.661 | — | 0.001 | — | — | — | |
| GDSS-WCSampling time=1.61e22026.04 | — | — | — | — | — | — | 2.55 | — | 0.004 | — | — | — | |
| GDSS-WC-S++Sampling time=9.252026.04 | — | — | — | — | — | — | 1.661 | — | 0.001 | — | — | — | |
| HGDM-OCSampling time=0.62e22026.04 | — | — | — | — | — | — | 3.164 | — | 0.005 | — | — | — | |
| HGDM-OC-S++Sampling time=0.62e22026.04 | — | — | — | — | — | — | 2.512 | — | 0.003 | — | — | — | |
| HGDM-WCSampling time=1.16e22026.04 | — | — | — | — | — | — | 2.147 | — | 0.002 | — | — | — | |
| HGDM-WC-S++Sampling time=0.98e22026.04 | — | — | — | — | — | — | 2.001 | — | 0.001 | — | — | — |