Molecule Generation on QM9 (test)
99.9UniquenessEDM
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| EDMTarget Property=epsilon_LUMO2024.11 | 99.9 | 84.5 | — | |
| TACSTarget Property=epsilon_LUMO2024.11 | 99.8 | 71.6 | — | |
| GeoLDMExplicit Hydrogen Generation=true2025.03 | 98.82 | — | 93.8 | |
| GeoLDM# Params=20M, Training strategy=Two-stage training2026.02 | 98.82 | — | 93.8 | |
| Equivariant DiffusionExplicit Hydrogen Generation=true2025.03 | 98.69 | — | 91.9 | |
| Equivariant Diffusion# Params=20M, Training strategy=One-stage training2026.02 | 98.69 | — | 91.9 | |
| SymphonyExplicit Hydrogen Generation=true2025.03 | 97.98 | — | 83.5 | |
| Symphony# Params=2M, Training strategy=One-stage training2026.02 | 97.98 | — | 83.5 | |
| ADiTTraining Strategy=QM9-only, Explicit Hydrogen Generation=true2025.03 | 97.9 | — | 92.19 | |
| ADiT# Params=180M, Training strategy=Two-stage training, Configuration=QM9-only2026.02 | 97.9 | — | 92.19 | |
| ADiTTraining Strategy=Jointly trained, Explicit Hydrogen Generation=true2025.03 | 97.82 | — | 94.45 | |
| ADiT# Params=180M, Training strategy=Two-stage training, Configuration=Jointly trained2026.02 | 97.82 | — | 94.45 | |
| ADiTTraining Strategy=QM9-only, Explicit Hydrogen Generation=false2025.03 | 97.76 | — | 96.02 | |
| ZATOM-1# Params=80M, Training strategy=One-stage training, Configuration=QM9-only2026.02 | 97.71 | — | 92.88 | |
| ZATOM-1# Params=80M, Training strategy=One-stage training, Configuration=Jointly trained2026.02 | 97.16 | — | 94.94 | |
| ZATOM-1-XL# Params=300M, Training strategy=One-stage training, Configuration=Jointly trained2026.02 | 97.1 | — | 95.19 | |
| ADiTTraining Strategy=Jointly trained, Explicit Hydrogen Generation=false2025.03 | 96.92 | — | 97.43 | |
| ZATOM-1-L# Params=160M, Training strategy=One-stage training, Configuration=Jointly trained2026.02 | 96.84 | — | 95.26 | |
| Equivariant DiffusionExplicit Hydrogen Generation=false2025.03 | 96.71 | — | 97.5 | |
| EEGSDETarget Property=epsilon_LUMO2024.11 | 84.8 | 84.8 | — |