Unconditional Molecule Generation on QM9 (test)
100ValidityReal data
Evaluation results
| Method | Links | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Real dataType=—, Repr.=SELFIES2026.05 | 100 | — | — | 96.18 | — | — | — | — | — | — | 0 | 5.05 | — | 0.919 | 0.466 | |
| CharRNNType=RNN, Repr.=SELFIES‡2026.05 | 100 | — | — | 96.32 | — | — | — | — | — | — | 1.05 | 5.13 | — | 0.917 | 0.465 | |
| Transformer ARType=Transformer, Repr.=SELFIES‡2026.05 | 100 | — | — | 96.46 | — | — | — | — | — | — | 5.26 | 4.98 | — | 0.92 | 0.465 | |
| VAE-onlyType=VAE prior, Repr.=SELFIES‡2026.05 | 100 | — | — | 84.43 | — | — | — | — | — | — | 88.93 | 7.43 | — | 0.9 | 0.439 | |
| Latent GANType=GAN in latent, Repr.=SELFIES‡2026.05 | 100 | — | — | 72.63 | — | — | — | — | — | — | 74.58 | 7.8 | — | 0.892 | 0.474 | |
| LDMType=Latent diffusion, Repr.=SELFIES‡2026.05 | 100 | — | — | 96.93 | — | — | — | — | — | — | 37.6 | 4.28 | — | 0.915 | 0.472 | |
| SiLDType=Latent diffusion, Repr.=SELFIES‡2026.05 | 100 | — | — | 97.44 | — | — | — | — | — | — | 35.9 | 4.41 | — | 0.918 | 0.471 | |
| EBMolNumber of Function Evaluations (NFEs)=18102026.05 | 98.93 | 97.09 | 99.76 | 82.3 | — | — | — | — | — | 81.42 | 42.08 | — | — | — | — | |
| EBMolNumber of Function Evaluations (NFEs)=13702026.05 | 98.32 | 95.58 | 99.65 | 82.78 | — | — | — | — | — | 81.39 | 43.37 | — | — | — | — | |
| Data2026.05 | 97.7 | 95.2 | 99 | — | — | — | — | — | — | 97.7 | — | — | — | — | — | |
| Data2026.05 | 97.7 | 95.3 | 99.4 | 99.97 | — | — | — | — | — | 97.6 | — | — | — | — | — | |
| MoleculeJAEData Type=2D+3D, Pre-training Dataset=PCQM4Mv2, Training Epochs=39952023.12 | 97.65 | 97.42 | 99.8 | 97.35 | 0.006 | 0.001 | 0.002 | 0.004 | 0.561 | — | — | — | — | — | — | |
| SLDMNumber of Function Evaluations (NFEs)=10002026.05 | 97.07 | 95.42 | 99.43 | — | — | — | — | — | — | 90.42 | — | — | — | — | — | |
| FlashMolNFE=82026.05 | 96.97 | 94.87 | 99.55 | — | — | — | — | — | — | 87.51 | — | — | — | — | — | |
| GeoBFNNumber of Function Evaluations (NFEs)=20002026.05 | 96.88 | 93.32 | 99.31 | — | — | — | — | — | — | 92.41 | 65.3 | — | — | — | — | |
| EBMolNumber of Function Evaluations (NFEs)=9302026.05 | 96.88 | 92.34 | 99.35 | 86.61 | — | — | — | — | — | 83.91 | 45.68 | — | — | — | — | |
| MOLTDNFE=122026.05 | 96.04 | 92.53 | 99.4 | — | — | — | — | — | — | 92 | — | — | — | — | — | |
| SLDM (re-evaluated)Number of Function Evaluations (NFEs)=1000, Note=re-evaluated from own experiments2026.05 | 95.53 | 92.32 | 99.07 | 95.28 | — | — | — | — | — | 91.02 | 42.46 | — | — | — | — | |
| MiDiData Type=2D+3D, Training Epochs=100002023.12 | 95.38 | 94.83 | 99.66 | 97.4 | 0.023 | 0.006 | 0.008 | 0.007 | 1.407 | — | — | — | — | — | — | |
| GeoRCG (EDM)NFE=502026.05 | 95.05 | 89.08 | 98.75 | — | — | — | — | — | — | — | — | — | — | — | — | |
| GCDM2026.03 | 94.8 | 85.7 | 98.7 | — | — | — | — | — | — | 93.3 | 58.7 | — | 91.9 | — | — | |
| ENDNumber of Function Evaluations (NFEs)=10002026.05 | 94.8 | 89.1 | 98.9 | — | — | — | — | — | — | 92.6 | — | — | — | — | — | |
| EquiFMNFE=2002026.05 | 94.7 | 88.3 | 98.9 | — | — | — | — | — | — | 93.5 | — | — | — | — | — | |
| EquiFMNumber of Function Evaluations (NFEs)=2102026.05 | 94.7 | 88.3 | 98.9 | — | — | — | — | — | — | 93.5 | — | — | — | — | — | |
| HLTF2026.03 | 93.8 | 86.8 | 98.8 | — | — | — | — | — | — | 92.9 | 56 | — | 94 | — | — | |
| GeoLDMNFE=10002026.05 | 93.8 | 89.4 | 98.9 | — | — | — | — | — | — | 92.7 | — | — | — | — | — | |
| GEOLDMNumber of Function Evaluations (NFEs)=10002026.05 | 93.8 | 89.4 | 98.9 | — | — | — | — | — | — | 92.7 | 57 | — | — | — | — | |
| GeoLDM2026.03 | 93.6 | 89.4 | 98.9 | — | — | — | — | — | — | 92.7 | 53.5 | — | 93.1 | — | — | |
| GeoBFNNFE=1002026.05 | 93 | 87.2 | 98.6 | — | — | — | — | — | — | 91.5 | — | — | — | — | — | |
| GOATNFE=902026.05 | 92.9 | — | 99.2 | — | — | — | — | — | — | 92 | — | — | — | — | — | |
| GOATNumber of Function Evaluations (NFEs)=10002026.05 | 92.9 | — | 99.2 | 99 | — | — | — | — | — | — | 78.6 | — | — | — | — | |
| SLDMNFE=502026.05 | 92.84 | 88.09 | 98.7 | — | — | — | — | — | — | 89.53 | — | — | — | — | — | |
| FlashMolNFE=52026.05 | 92.67 | 87.05 | 98.73 | — | — | — | — | — | — | 78.83 | — | — | — | — | — | |
| TDDMconfiguration=standard2023.05 | 92.3 | — | — | — | — | — | — | — | — | 89.9 | 53.6 | — | — | — | — | |
| TDDMstandard=true2023.05 | 92.3 | 87.2 | 98.3 | — | — | — | — | — | — | — | — | — | — | — | — | |
| EDM-BridgeNFE=10002026.05 | 92 | 84.6 | 98.8 | — | — | — | — | — | — | 90.7 | — | — | — | — | — | |
| EDM-BridgeNumber of Function Evaluations (NFEs)=10002026.05 | 92 | 84.6 | 98.8 | — | — | — | — | — | — | 90.7 | — | — | — | — | — | |
| FDDM2023.05 | 91.9 | — | — | — | — | — | — | — | — | 90.7 | 65.7 | — | — | — | — | |
| FDDM2023.05 | 91.9 | 82 | 98.7 | — | — | — | — | — | — | — | — | — | — | — | — | |
| EDMNFE=10002026.05 | 91.9 | 82 | 98.7 | — | — | — | — | — | — | 90.7 | — | — | — | — | — | |
| EDMNumber of Function Evaluations (NFEs)=10002026.05 | 91.9 | 82 | 98.7 | — | — | — | — | — | — | 90.7 | 65.7 | — | — | — | — | |
| EDM2023.12 | 91.2 | 90.7 | 99.2 | 98.5 | 0.021 | 0.002 | 0.011 | 0.001 | 0.44 | — | — | — | — | — | — | |
| FlashMolNFE=42026.05 | 90.7 | 83.89 | 97.7 | — | — | — | — | — | — | 72.7 | — | — | — | — | — | |
| GDM-AUGNFE=10002026.05 | 90.4 | 71.6 | 97.6 | — | — | — | — | — | — | 89.5 | — | — | — | — | — | |
| TDDMforward rate schedule=lambda_t < 0.9T = 02023.05 | 89.4 | — | — | — | — | — | — | — | — | 86.1 | 51.3 | — | — | — | — | |
| TDDMchi_t_zero_before_0.9T=true2023.05 | 89.4 | 82.6 | 97.7 | — | — | — | — | — | — | — | — | — | — | — | — | |
| GEOLDM-respacedNFE=82026.05 | 87.13 | 70.78 | 95.49 | — | — | — | — | — | — | 81.48 | — | — | — | — | — | |
| TDDMablation=without Proposition 32023.05 | 87.1 | — | — | — | — | — | — | — | — | 85.9 | 63.3 | — | — | — | — | |
| TDDMproposition_3_parameterization=false2023.05 | 87.1 | 66.9 | 97 | — | — | — | — | — | — | — | — | — | — | — | — | |
| TDDMforward rate=constant lambda_t2023.05 | 86.7 | — | — | — | — | — | — | — | — | 84.4 | 56.9 | — | — | — | — | |
| TDDMconstant_chi_t=true2023.05 | 86.7 | 79.1 | 96.7 | — | — | — | — | — | — | — | — | — | — | — | — | |
| AccGeoLDMNFE=162026.05 | 73.22 | 51.02 | 92.08 | — | — | — | — | — | — | 72.39 | — | — | — | — | — | |
| GEOLDM-respacedNFE=52026.05 | 62.1 | 27.96 | 82.11 | — | — | — | — | — | — | 59.2 | — | — | — | — | — | |
| GEOLDM-respacedNFE=42026.05 | 45.24 | 12.43 | 72.35 | — | — | — | — | — | — | 42.53 | — | — | — | — | — | |
| DeFoGInitialization=Noise, Generations=10k, Inference steps=5002026.03 | — | — | — | — | — | — | — | — | — | 96.8 | 36 | 0.81 | — | — | — | |
| DeFoGInitialization=Noise Initialization2026.03 | — | — | — | — | — | — | — | — | — | 96.8 | 36 | 0.81 | — | — | — | |
| GEMInitialization=Noise, Generations=10k, Inference steps=5002026.03 | — | — | — | — | — | — | — | — | — | 97.1 | 63 | 0.92 | — | — | — | |
| GEMInitialization=Data, Generations=10k, Inference steps=5002026.03 | — | — | — | — | — | — | — | — | — | 98.5 | 51 | 0.31 | — | — | — | |
| GEMInitialization=Noise Initialization2026.03 | — | — | — | — | — | — | — | — | — | 97.1 | 63 | 0.92 | — | — | — | |
| GEMInitialization=Data Initialization2026.03 | — | — | — | — | — | — | — | — | — | 98.5 | 51 | 0.31 | — | — | — | |
| GraphEBMInitialization=Noise Initialization2026.03 | — | — | — | — | — | — | — | — | — | 12.1 | 65 | 7.16 | — | — | — | |
| GraphEBMInitialization=Data Initialization2026.03 | — | — | — | — | — | — | — | — | — | 21.5 | 48 | 5.15 | — | — | — | |
| GraphEBM*Initialization=Noise, Generations=10k, Inference steps=5002026.03 | — | — | — | — | — | — | — | — | — | 12.1 | 65 | 7.16 | — | — | — | |
| GraphEBM*Initialization=Data, Generations=10k, Inference steps=5002026.03 | — | — | — | — | — | — | — | — | — | 21.5 | 48 | 5.15 | — | — | — | |
| Training samples (QM9)Generations=10k, Inference steps=5002026.03 | — | — | — | — | — | — | — | — | — | 100 | 0 | 0.04 | — | — | — | |
| Training samples (QM9)Initialization=Noise Initialization2026.03 | — | — | — | — | — | — | — | — | — | 100 | 0 | 0.04 | — | — | — | |
| VFMInitialization=Noise, Generations=10k, Inference steps=5002026.03 | — | — | — | — | — | — | — | — | — | 99.8 | 49 | 0.44 | — | — | — | |
| VFMInitialization=Noise Initialization2026.03 | — | — | — | — | — | — | — | — | — | 99.8 | 49 | 0.44 | — | — | — |