Conformer Generation on GEOM-QM9 δ = 0.5Å (test)
96.7Recall COV MeanET-Flow-SO(3)
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| ET-Flow-SO(3)Generation strategy=2-step, ODE steps=2, reproduced=true2025.12 | 96.7 | 100 | 0.112 | 0.067 | 93.54 | 100 | 0.152 | 0.11 | |
| EnFlow-SO(3)Generation strategy=1-step, ODE steps=1, Reflow technique=true2025.12 | 96.7 | 100 | 0.122 | 0.087 | 93.48 | 100 | 0.17 | 0.132 | |
| ET-FlowODE steps=502025.12 | 96.47 | 100 | 0.073 | 0.047 | 94.05 | 100 | 0.098 | 0.039 | |
| AvgFlowNequIPODE steps=502025.12 | 96.4 | 100 | 0.089 | 0.042 | 92.8 | 100 | 0.132 | 0.084 | |
| ET-Flow(SO(3)) + Quotient-space diffusionArchitecture=ET-Flow(SO(3)), Alignment Scheme=Quotient-space diffusion, Sampling Steps (NFEs)=502026.04 | 96.4 | 100 | 0.069 | 0.024 | 93.3 | 100 | 0.096 | 0.036 | |
| ET-FlowGeneration strategy=2-step, ODE steps=2, reproduced=true2025.12 | 96.27 | 100 | 0.119 | 0.071 | 90.41 | 100 | 0.182 | 0.14 | |
| EnFlow-SO(3)ODE steps=502025.12 | 96.26 | 100 | 0.076 | 0.028 | 95.48 | 100 | 0.083 | 0.034 | |
| EnFlow-SO(3)ODE steps=52025.12 | 96.11 | 100 | 0.078 | 0.033 | 95.11 | 100 | 0.09 | 0.041 | |
| ET-Flow-SO(3)ODE steps=502025.12 | 95.98 | 100 | 0.076 | 0.03 | 92.1 | 100 | 0.11 | 0.047 | |
| ET-Flow(SO(3))Architecture=ET-Flow(SO(3)), Sampling Steps (NFEs)=502026.04 | 95.98 | 100 | 0.076 | 0.03 | 92.1 | 100 | 0.11 | 0.047 | |
| AvgFlowNequIP-RGeneration strategy=2-step, ODE steps=22025.12 | 95.9 | 100 | 0.151 | 0.104 | 87.7 | 100 | 0.236 | 0.207 | |
| EnFlowODE steps=52025.12 | 95.83 | 100 | 0.082 | 0.032 | 92.67 | 100 | 0.108 | 0.044 | |
| ET-FlowODE steps=50, reproduced=true2025.12 | 95.81 | 100 | 0.076 | 0.03 | 92.3 | 100 | 0.105 | 0.035 | |
| EnFlowODE steps=502025.12 | 95.74 | 100 | 0.078 | 0.03 | 92.59 | 100 | 0.1 | 0.036 | |
| ET-Flow(SO(3)) + Geodiff alignmentArchitecture=ET-Flow(SO(3)), Alignment Scheme=Geodiff alignment, Sampling Steps (NFEs)=502026.04 | 95.71 | 100 | 0.085 | 0.04 | 95.2 | 100 | 0.098 | 0.05 | |
| ET-Flow-SO(3)ODE steps=50, reproduced=true2025.12 | 95.69 | 100 | 0.079 | 0.028 | 94.77 | 100 | 0.088 | 0.033 | |
| EnFlow-SO(3)Generation strategy=2-step, ODE steps=22025.12 | 95.49 | 100 | 0.108 | 0.058 | 95.64 | 100 | 0.115 | 0.066 | |
| AvgFlowNequIP-DGeneration strategy=1-step, ODE steps=12025.12 | 95.1 | 100 | 0.22 | 0.195 | 84.8 | 100 | 0.304 | 0.283 | |
| MCFODE steps=10002025.12 | 95 | 100 | 0.103 | 0.044 | 93.7 | 100 | 0.119 | 0.055 | |
| MCFSampling Steps (NFEs)=502026.04 | 95 | 100 | 0.103 | 0.044 | 93.7 | 100 | 0.119 | 0.055 | |
| EnFlowGeneration strategy=2-step, ODE steps=22025.12 | 94.81 | 100 | 0.112 | 0.055 | 92.58 | 100 | 0.138 | 0.075 | |
| Torsional diffusion2022.06 | 92.8 | 100 | 0.178 | 0.147 | 92.7 | 100 | 0.221 | 0.195 | |
| Torsional Diff.ODE steps=202025.12 | 92.8 | 100 | 0.178 | 0.147 | 92.7 | 100 | 0.221 | 0.195 | |
| Torsional Diff.Sampling Steps (NFEs)=502026.04 | 92.8 | 100 | 0.178 | 0.147 | 92.7 | 100 | 0.221 | 0.195 | |
| ET-Flow(SO(3)) + AF3 alignmentArchitecture=ET-Flow(SO(3)), Alignment Scheme=AF3 alignment, Sampling Steps (NFEs)=502026.04 | 92.67 | 100 | 0.131 | 0.07 | 84.38 | 100 | 0.205 | 0.146 | |
| GeoMol2022.06 | 91.5 | 100 | 0.225 | 0.193 | 86.7 | 100 | 0.27 | 0.241 | |
| GeoMol2025.12 | 91.5 | 100 | 0.225 | 0.193 | 87.6 | 100 | 0.27 | 0.241 | |
| GeoMolSampling Steps (NFEs)=502026.04 | 91.5 | 100 | 0.225 | 0.193 | 87.6 | 100 | 0.27 | 0.241 | |
| EnFlow-SO(3)Generation strategy=1-step, ODE steps=12025.12 | 90.45 | 100 | 0.195 | 0.15 | 91.23 | 100 | 0.213 | 0.177 | |
| EnFlowGeneration strategy=1-step, ODE steps=12025.12 | 89.43 | 100 | 0.215 | 0.178 | 88.09 | 100 | 0.256 | 0.227 | |
| OMEGA2022.06 | 85.5 | 100 | 0.177 | 0.126 | 82.9 | 100 | 0.224 | 0.186 | |
| RDKit2022.06 | 85.1 | 100 | 0.235 | 0.199 | 86.8 | 100 | 0.232 | 0.205 | |
| GeoDiffRetrained on splits from=Ganea et al. [2021]2022.06 | 76.5 | 100 | 0.297 | 0.229 | 50 | 33.5 | 0.524 | 0.51 | |
| GeoDiffODE steps=10002025.12 | 76.5 | 100 | 0.297 | 0.229 | 50 | 33.5 | 1.524 | 0.51 | |
| GeoDiffSampling Steps (NFEs)=502026.04 | 76.5 | 100 | 0.297 | 0.229 | 50 | 33.5 | 1.524 | 0.51 | |
| ET-Flow-SO(3)Generation strategy=1-step, ODE steps=1, reproduced=true2025.12 | 76.12 | 100 | 0.33 | 0.323 | 67.93 | 87.5 | 0.382 | 0.387 | |
| CGCFODE steps=10002025.12 | 69.47 | 96.15 | 0.425 | 0.374 | 38.2 | 33.33 | 0.711 | 0.695 | |
| CGCFSampling Steps (NFEs)=502026.04 | 69.47 | 96.15 | 0.425 | 0.374 | 38.2 | 33.33 | 0.711 | 0.695 | |
| ET-FlowGeneration strategy=1-step, ODE steps=1, reproduced=true2025.12 | 50.47 | 50 | 0.483 | 0.505 | 36.38 | 25 | 0.55 | 0.58 |