Molecular Generation on QM9
100ValidityTABASCO-hot
Evaluation results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| TABASCO-hot# Params.=15M, positional encodings=false2025.07 | 100 | 34 | 93 | 93 | 17.1 | — | — | — | — | — | |
| MolGANRL objective=Validity2018.09 | 100 | 13.6 | — | — | — | 0.3 | — | — | — | — | |
| Semi-VAE2022.10 | 100 | 100 | — | — | — | 82.5 | — | — | — | — | |
| PCVAE2022.10 | 100 | 99.6 | — | — | — | 92.2 | — | — | — | — | |
| CorrVAE2022.10 | 100 | 91.2 | — | — | — | 23.8 | — | — | — | — | |
| Morphnatoms fixed=true, NFE=1002026.06 | 99.41 | — | — | — | — | 94.17 | — | 100 | 99.37 | — | |
| SemlaFlownatoms fixed=true, NFE=1002026.06 | 99.4 | — | — | — | — | 95.4 | — | 99.9 | 99.7 | — | |
| MolGANRL objective=Uniqueness2018.09 | 99.2 | 64.5 | — | — | — | 37.1 | — | — | — | — | |
| ModFlowModel Architecture Variant=JT-3D-EGNN, Post-hoc validity corrections=False2022.10 | 99.1 | 100 | — | — | — | 99.3 | 100 | — | — | — | |
| EQGAT-diff# Params.=12M2025.07 | 99 | 99 | 89 | 94 | 9.1 | — | — | — | — | — | |
| SemlaFlow# Params.=22M2025.07 | 99 | 99 | 89 | 95 | 4.69 | — | — | — | — | — | |
| TABASCO-hot# Params.=15M2025.07 | 99 | 32 | 92 | 99 | 3.32 | — | — | — | — | — | |
| EQGAT-diffnatoms fixed=true, NFE=5002026.06 | 99 | — | — | — | — | 100 | — | 99.9 | 98.7 | — | |
| MolGANRL objective=Novelty2018.09 | 98.5 | 100 | — | — | — | 0.6 | — | — | — | — | |
| ModFlowModel Architecture Variant=3D-EGNN, Post-hoc validity corrections=False2022.10 | 98.3 | 100 | — | — | — | 99.1 | 100 | — | — | — | |
| TABASCO-mild# Params.=3.7M2025.07 | 98 | 31 | 91 | 98 | 2.31 | — | — | — | — | — | |
| ModFlowModel Architecture Variant=JT-2D-EGNN, Post-hoc validity corrections=False2022.10 | 97.9 | 100 | — | — | — | 99.2 | 100 | — | — | — | |
| MiDinatoms fixed=true, NFE=5002026.06 | 97.9 | — | — | — | — | 97.6 | — | 99.8 | 97.5 | — | |
| FlowMolnatoms fixed=true, NFE=1002026.06 | 97.3 | — | — | — | — | — | — | 99.7 | 96.2 | — | |
| FlowMol# Params.=4.3M2025.07 | 97 | 97 | 92 | 92 | 17.81 | — | — | — | — | — | |
| ModFlowModel Architecture Variant=2D-EGNN, Post-hoc validity corrections=False2022.10 | 96.2 | 100 | — | — | — | 99.5 | 100 | — | — | — | |
| GCDM2026.03 | 94.8 | 58.7 | — | 91.9 | — | — | — | 98.7 | 85.7 | 93.3 | |
| HLTFTopology Generation=Explicit2026.03 | 93.8 | 56 | — | 94 | — | — | — | 98.8 | 86.8 | 92.9 | |
| GeoLDM2026.03 | 93.6 | 53.5 | — | 93.1 | — | — | — | 98.9 | 89.4 | 92.7 | |
| Bridge+ForceForce=true2026.03 | 92 | — | — | — | — | — | — | 98.8 | 84.6 | 90.7 | |
| EDM2026.03 | 91.9 | — | — | — | — | — | — | 98.7 | 82 | 90.7 | |
| GraphLDM-augAugmentation=true2026.03 | 90.5 | — | — | — | — | — | — | 97.9 | 78.7 | 89.5 | |
| MolGANRL objective=none2018.09 | 90.4 | 97.8 | — | — | — | 31.1 | — | — | — | — | |
| GDM-augAugmentation=true2026.03 | 90.4 | — | — | — | — | — | — | 97.6 | 71.6 | 89.5 | |
| MoFlowPost-hoc validity corrections=False2022.10 | 89 | 96.4 | — | — | — | 98.5 | 100 | — | — | — | |
| G-Schnet2026.03 | 85.5 | — | — | — | — | — | — | 95.7 | 68.1 | 80.3 | |
| GRFPost-hoc validity corrections=False2022.10 | 84.5 | 58.6 | — | — | — | 66 | 100 | — | — | — | |
| GraphLDM2026.03 | 83.6 | — | — | — | — | — | — | 97.2 | 70.5 | 82.7 | |
| GraphNVPPost-hoc validity corrections=False2022.10 | 83.1 | 58.2 | — | — | — | 99.2 | 100 | — | — | — | |
| GraphDFPost-hoc validity corrections=False2022.10 | 82.7 | 98.1 | — | — | — | 97.6 | 100 | — | — | — | |
| GraphVAEvariant=no GM2018.09 | 81 | 61 | — | — | — | 24.1 | — | — | — | — | |
| GraphAFPost-hoc validity corrections=False2022.10 | 67 | 88.8 | — | — | — | 94.2 | 100 | — | — | — | |
| SCAT-SWScattering transform=[1], Gaussianization=Standard2018.09 | 65.4 | 86.9 | — | — | — | 92.7 | — | — | — | — | |
| SCAT-SNScattering transform=[1], Gaussianization=Spherization-based2018.09 | 64.9 | 85.7 | — | — | — | 92 | — | — | — | — | |
| GVAEPost-hoc validity corrections=False2022.10 | 60.2 | 80.9 | — | — | — | 9.3 | 96 | — | — | — | |
| GraphVAEvariant=imp2018.09 | 56.2 | 75.8 | — | — | — | 42 | — | — | — | — | |
| GraphVAEvariant=original2018.09 | 55.7 | 61.6 | — | — | — | 76 | — | — | — | — | |
| SCAT-DNScattering transform=[2], Gaussianization=Spherization-based2018.09 | 47.4 | 92 | — | — | — | 98.3 | — | — | — | — | |
| E-NF2026.03 | 40.2 | — | — | — | — | — | — | 85 | 4.9 | 39.4 | |
| SCAT-DWScattering transform=[2], Gaussianization=Standard2018.09 | 38 | 94.2 | — | — | — | 98.1 | — | — | — | — | |
| Bridge2026.03 | — | — | — | — | — | — | — | 98.7 | 81.8 | 90.2 | |
| GDM2026.03 | — | — | — | — | — | — | — | 97 | 63.2 | — |