Molecular Optimization on Practical Molecular Optimization (PMO)
21.17Sum AUC top-10SEISMO
Evaluation results
| Method | Links | |||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| SEISMOOracle Calls=100002026.01 | 21.17 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SEISMOOptimization Budget=50 oracle calls (held fixed thereafter), Evaluation Horizon=1,000 oracle calls2026.01 | 20.24 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SEISMOOracle Calls=502026.01 | 19.85 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 21.18 | |
| SynGBOSynthesis=Yes2025.09 | 16.426 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GPBOSynthesis=No2025.09 | 16.304 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| f-RAGSynthesis=No2025.09 | 16.301 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Genetic GFNNumber of independent runs=5, Number of oracle calls=10K2024.02 | 16.213 | 0.949 | 0.761 | 0.802 | 0.733 | 0.974 | 0.856 | 0.881 | 0.969 | 0.897 | 0.764 | 0.379 | 0.294 | 0.708 | 0.86 | 0.595 | 0.942 | 0.819 | 0.615 | 0.634 | 0.583 | 0.511 | 0.135 | 0.552 | — | |
| Genetic GFNSynthesis=No2025.09 | 16.078 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Mol GANumber of independent runs=5, Number of oracle calls=10K2024.02 | 15.686 | 0.928 | 0.74 | 0.629 | 0.656 | 0.95 | 0.835 | 0.894 | 0.926 | 0.894 | 0.835 | 0.329 | 0.284 | 0.762 | 0.853 | 0.61 | 0.941 | 0.83 | 0.568 | 0.677 | 0.544 | 0.487 | 0 | 0.514 | — | |
| MolGASynthesis=No2025.09 | 15.686 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SMILES REINVENTNumber of independent runs=5, Number of oracle calls=10K2024.02 | 15.185 | 0.881 | 0.644 | 0.717 | 0.662 | 0.957 | 0.781 | 0.885 | 0.942 | 0.838 | 0.782 | 0.363 | 0.281 | 0.634 | 0.834 | 0.535 | 0.941 | 0.77 | 0.551 | 0.47 | 0.544 | 0.458 | 0.182 | 0.533 | — | |
| REINVENTSynthesis=No2025.09 | 15.003 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| REINVENTOracle Calls=100002026.01 | 14.74 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GRAPH GAOracle Calls=100002026.01 | 14.38 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GEGLNumber of independent runs=5, Number of oracle calls=10K2024.02 | 14.354 | 0.842 | 0.626 | 0.699 | 0.656 | 0.898 | 0.769 | 0.816 | 0.93 | 0.808 | 0.58 | 0.338 | 0.274 | 0.615 | 0.832 | 0.537 | 0.941 | 0.73 | 0.531 | 0.402 | 0.515 | 0.42 | 0.119 | 0.492 | — | |
| GP BONumber of independent runs=5, Number of oracle calls=10K2024.02 | 14.264 | 0.902 | 0.579 | 0.746 | 0.615 | 0.941 | 0.726 | 0.861 | 0.883 | 0.805 | 0.611 | 0.298 | 0.296 | 0.631 | 0.788 | 0.494 | 0.937 | 0.741 | 0.535 | 0.461 | 0.544 | 0.404 | 0 | 0.466 | — | |
| GP BOOracle Calls=100002026.01 | 13.83 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SynGASynthesis=Yes2025.09 | 13.366 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SynNetSynthesis=Yes2025.09 | 12.61 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| LICOOptimization Budget=1,000 oracle calls, Evaluation Horizon=1,000 oracle calls2026.01 | 11.71 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| MOLLEOOptimization Budget=1,000 oracle calls, Evaluation Horizon=1,000 oracle calls2026.01 | 11.65 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GENETIC GFNOptimization Budget=1,000 oracle calls, Evaluation Horizon=1,000 oracle calls2026.01 | 11.56 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GP BOOptimization Budget=1,000 oracle calls, Evaluation Horizon=1,000 oracle calls2026.01 | 11.27 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GRAPH GAOptimization Budget=1,000 oracle calls, Evaluation Horizon=1,000 oracle calls2026.01 | 10.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| AUGMENTED MEMORYOptimization Budget=1,000 oracle calls, Evaluation Horizon=1,000 oracle calls2026.01 | 10.81 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| REINVENTOptimization Budget=1,000 oracle calls, Evaluation Horizon=1,000 oracle calls2026.01 | 10.68 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SEISMONO DESC.Oracle Calls=100002026.01 | 10.44 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Fragment GFNNumber of independent runs=5, Number of oracle calls=10K2024.02 | 9.929 | 0.382 | 0.428 | 0.263 | 0.582 | 0.48 | 0.689 | 0.589 | 0.791 | 0.576 | 0.359 | 0.192 | 0.174 | 0.291 | 0.423 | 0.626 | 0.904 | 0.631 | 0.461 | 0.18 | 0.261 | 0.183 | 0 | 0.308 | — | |
| Fragment GFN-ALNumber of independent runs=5, Number of oracle calls=10K2024.02 | 9.917 | 0.459 | 0.437 | 0.326 | 0.587 | 0.601 | 0.7 | 0.666 | 0.468 | 0.199 | 0.442 | 0.207 | 0.181 | 0.332 | 0.434 | 0.787 | 0.785 | 0.66 | 0.464 | 0.217 | 0.292 | 0.19 | 0 | 0.353 | — | |
| SEISMO NO DESC.Optimization Budget=50 oracle calls (held fixed thereafter), Evaluation Horizon=1,000 oracle calls, Oracle Feedback=No description (scalar score only)2026.01 | 9.91 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SEISMONO DESC.Oracle Calls=502026.01 | 8.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 10.45 | |
| REINVENTOracle Calls=502026.01 | 7.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 8.06 | |
| GRAPH GAOracle Calls=502026.01 | 7.04 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 8.18 | |
| GP BOOracle Calls=502026.01 | 6.95 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 8 | |
| SynGBOSynthesis=Yes2025.09 | 1.905 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SynGASynthesis=Yes2025.09 | 1.842 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| SynFlowNetSynthesis=Yes2025.09 | 1.576 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — |