Molecule Graph Generation on GuacaMol (test)
100ValidityMCTS
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| MCTSClass=Search-based2025.12 | 100 | 100 | 95.4 | 82.2 | 1.5 | |
| MCTS2025.02 | 100 | 100 | 99.4 | 52.2 | 1.5 | |
| Graph VQ-Transformer (GVT)Class=VQVAE+AR2025.12 | 97.46 | 99.9 | 82.39 | 99.61 | 85.5 | |
| LSTMClass=SMILES2025.12 | 95.9 | 100 | 91.2 | 99.1 | 91.3 | |
| LSTMrepresentation=SMILES strings2025.02 | 95.9 | 100 | 91.2 | 99.1 | 91.3 | |
| NAGVAEClass=Autoregressive2025.12 | 92.9 | 95.5 | 100 | 38.4 | 0.9 | |
| NAGVAE2025.02 | 92.7 | 95.5 | 100 | 38.4 | 0.9 | |
| DiGressClass=Diffusion2025.12 | 85.2 | 100 | 99.9 | 92.9 | 68 | |
| DiGress2025.02 | 85.2 | 100 | 99.9 | 92.9 | 68 | |
| ANFMvariant=DFS2025.02 | 75.6 | 100 | 98.3 | 95.1 | 65.2 | |
| MCTSSpecialization=Tailored for molecule datasets2024.05 | 1 | 1 | 0.954 | 82.2 | 1.5 | |
| LSTMSpecialization=Tailored for molecule datasets2024.05 | 0.959 | 1 | 0.912 | 99.1 | 91.3 | |
| NAGVAESpecialization=Tailored for molecule datasets2024.05 | 0.929 | 0.955 | 1 | 38.4 | 0.9 | |
| DisCo-GTBackbone=GT, Specialization=General graph generation model2024.05 | 0.866 | 1 | 0.999 | 92.6 | 59.7 | |
| DiGressSpecialization=General graph generation model2024.05 | 0.852 | 1 | 0.999 | 92.9 | 68 | |
| DisCo-MPNNBackbone=MPNN, Specialization=General graph generation model2024.05 | 0.687 | 1 | 0.964 | 77 | 36.4 | |
| ConGressSpecialization=General graph generation model2024.05 | 0.001 | 1 | 1 | 36.1 | 0 |