Molecule Conformer Generation on GEOM-QM9 (test)
96.7Coverage Recall MeanEnFlow-SO3 with reflow
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| EnFlow-SO3 with reflowNFE=1, Inference time (ms)=6.92026.05 | 96.7 | 100 | 0.122 | 0.087 | 93.5 | 100 | 0.17 | 0.132 | |
| ET-FlowNFE=50, Inference time (ms)=76.82026.05 | 96.5 | 100 | 0.073 | 0.047 | 94.1 | 100 | 0.098 | 0.039 | |
| OrbDiffET-FlowNFE=50, Inference time (ms)=76.82026.05 | 96.3 | 100 | 0.074 | 0.027 | 91.9 | 100 | 0.113 | 0.042 | |
| DiTMC+rPE (B)NFE=50, Inference time (ms)=35.52026.05 | 96.3 | 100 | 0.07 | 0.027 | 95.7 | 100 | 0.08 | 0.035 | |
| SymDrift ET-FlowNFE=1, Inference time (ms)=1.92026.05 | 95.7 | 100 | 0.118 | 0.059 | 92 | 100 | 0.141 | 0.085 | |
| SymDrift DiTMC+airPE (B)NFE=1, Inference time (ms)=1.42026.05 | 95.6 | 100 | 0.106 | 0.058 | 93.7 | 100 | 0.124 | 0.067 | |
| AvgFlowNequIP-DNFE=1, Inference time (ms)=1.82026.05 | 95.1 | 100 | 0.22 | 0.195 | 84.8 | 100 | 0.304 | 0.283 | |
| MCFNFE=1000, Inference time (ms)=3.2 × 10³2026.05 | 95 | 100 | 0.103 | 0.044 | 93.7 | 100 | 0.119 | 0.055 | |
| GeoMolNFE=1, Inference time (ms)=12.52026.05 | 91.5 | 100 | 0.225 | 0.193 | 87.6 | 100 | 0.27 | 0.241 | |
| GeoDiffNFE=5000, Inference time (ms)=4.5 × 10³2026.05 | 76.5 | 100 | 0.297 | 0.229 | 50 | 33.5 | 1.524 | 0.51 |