De Novo Generation on MP-20
1Structural ValidityCDVAE
Evaluation results
| Method | Links | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CDVAEIntegration Steps=50002024.06 | 1 | 0.867 | 0.9915 | 0.9949 | 0.688 | 0.278 | 0.0157 | 31.85 | 1.43 | 34.97 | — | — | — | — | — | — | — | — | — | |
| DiffCSPIntegration Steps=10002024.06 | 1 | 0.8325 | 0.9971 | 0.9976 | 0.35 | 0.125 | 0.0506 | 1.98 | 3.34 | 2.99 | — | — | — | — | — | — | — | — | — | |
| CDVAENFE=5000, CHGNet relaxation=false2026.02 | 1 | 0.867 | — | — | 0.688 | — | — | — | — | — | 0.278 | — | — | — | — | — | — | — | — | |
| MatterGen2026.04 | 1 | 0.8348 | — | — | — | — | 0.4574 | — | — | — | — | — | — | 0.2375 | — | 0.9794 | 0.7502 | 0.182 | 0.153 | |
| ADiT2026.04 | 1 | 0.9024 | — | — | — | — | 0.6996 | — | — | — | — | — | — | 0.1717 | — | 0.8962 | 0.4315 | 0.148 | 0.493 | |
| Crystalite2026.04 | 1 | 0.8462 | — | — | — | — | 0.6452 | — | — | — | — | — | — | 0.2426 | — | 0.9473 | 0.5663 | 0.145 | 0.274 | |
| SGFM (+WyFormer)NFE=500, CHGNet relaxation=false2026.02 | 0.9987 | 0.8476 | — | — | 0.237 | — | 0.106 | — | — | — | 0.233 | 0.484 | 0.226 | 0.047 | — | — | — | — | — | |
| FlowLLMNFE=250, CHGNet relaxation=false2026.02 | 0.9981 | 0.8905 | — | — | 0.66 | — | 0.142 | — | — | — | 0.09 | 0.679 | 0.219 | 0.036 | — | — | — | — | — | |
| DiffCSP++ (+WyFormer)NFE=1000, CHGNet relaxation=false2026.02 | 0.9966 | 0.8034 | — | — | 0.67 | — | — | — | — | — | 0.098 | — | — | 0.038 | — | — | — | — | — | |
| MCFlow-LNFE=500, CHGNet relaxation=true2026.02 | 0.9961 | 0.9029 | — | — | 0.186 | — | 0.16 | — | — | — | 0.046 | 0.904 | 0.168 | 0.022 | 2.5 | — | — | — | — | |
| MCFlow-BNFE=500, CHGNet relaxation=true2026.02 | 0.9944 | 0.8985 | — | — | 0.136 | — | 0.151 | — | — | — | 0.055 | 0.873 | 0.231 | 0.033 | 2.38 | — | — | — | — | |
| ADiTNFE=500, CHGNet relaxation=true2026.02 | 0.9934 | 0.9076 | — | — | 0.076 | — | 0.142 | — | — | — | 0.056 | 0.789 | 0.145 | 0.027 | 3 | — | — | — | — | |
| SGEquiDiffNFE=1000, CHGNet relaxation=false2026.02 | 0.9925 | 0.8616 | — | — | 0.193 | — | — | — | — | — | 0.209 | — | 0.258 | — | — | — | — | — | — | |
| OMatGNFE=680, CHGNet relaxation=false2026.02 | 0.9904 | 0.834 | — | — | 0.258 | — | — | — | — | — | 0.042 | — | — | — | — | — | — | — | — | |
| MCFlow-SNFE=500, CHGNet relaxation=true2026.02 | 0.9901 | 0.8823 | — | — | 0.098 | — | 0.119 | — | — | — | 0.096 | 0.703 | 0.414 | 0.061 | 3.25 | — | — | — | — | |
| FlowMMIntegration Steps=5002024.06 | 0.9686 | 0.8324 | 0.9938 | 0.9963 | 0.075 | 0.079 | 0.0419 | 1.19 | 2.45 | 2.04 | — | — | — | — | — | — | — | — | — | |
| FlowMMNFE=500, CHGNet relaxation=true2026.02 | 0.9686 | 0.8324 | — | — | 0.075 | — | 0.044 | — | — | — | 0.079 | 0.273 | 0.229 | 0.033 | 3.75 | — | — | — | — | |
| FlowMMIntegration Steps=10002024.06 | 0.9685 | 0.8319 | 0.9949 | 0.9958 | 0.239 | 0.083 | 0.0465 | 2.15 | 2.34 | 4.27 | — | — | — | — | — | — | — | — | — | |
| FlowMMIntegration Steps=7502024.06 | 0.9678 | 0.8308 | 0.9964 | 0.9963 | 0.281 | 0.097 | 0.0414 | 1.81 | 2.22 | 3.38 | — | — | — | — | — | — | — | — | — | |
| FlowMMIntegration Steps=2502024.06 | 0.9658 | 0.8347 | 0.9948 | 0.9965 | 0.261 | 0.107 | 0.0432 | 0.58 | 2.38 | 1.05 | — | — | — | — | — | — | — | — | — | |
| SymmCDNFE=1000, CHGNet relaxation=false2026.02 | 0.9034 | 0.8581 | — | — | 0.23 | — | — | — | — | — | 0.4 | — | — | — | — | — | — | — | — |