Molecular Optimization on PMO-300
89Albuterol SimilarityMOLLIBRA-L
Evaluation Results
| Method | Links | |||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MOLLIBRA-LLatent-space optimization=true, Budget regime=low budget2026.01 | 89 | 50.8 | 58.8 | 59.7 | 91.2 | 68.9 | 56.4 | 71.3 | 56.4 | 29.7 | 22.5 | 23 | 47 | 75 | 48.3 | 68.9 | 92.3 | 48.4 | 29.8 | 48 | 31 | 39.4 | 12.058 | |
| MOLLIBRA-GLatent-space optimization=true, Budget regime=low budget2026.01 | 74.8 | 48.8 | 36.6 | 59.1 | 66.9 | 68.9 | 33.3 | 75.1 | 65.3 | 23.4 | 27.9 | 19.3 | 47.7 | 70.8 | 45.5 | 65.3 | 90.3 | 48.3 | 23.6 | 32.6 | 31.6 | 38.6 | 10.934 | |
| TURBOLatent-space optimization=true, Budget regime=low budget2026.01 | 35.7 | 37.4 | 16.7 | 53.6 | 5.1 | 59.4 | 16 | 51.7 | 44.4 | 8 | 12.1 | 12.4 | 30.2 | 60 | 23.5 | 37.8 | 81.6 | 39.2 | 7.4 | 19.4 | 16 | 21.6 | 6.892 | |
| COWBOYSLatent-space optimization=true, Budget regime=low budget2026.01 | 35.7 | 39.2 | 19.2 | 54.6 | 7.9 | 59.8 | 22.2 | 66.6 | 44.4 | 8.3 | 16.2 | 13.5 | 33 | 63.9 | 25.5 | 48.1 | 81.7 | 41 | 18.6 | 20 | 17 | 25.9 | 7.621 | |
| Random Line BOLatent-space optimization=true, Budget regime=low budget2026.01 | 34.7 | 38.7 | 17.6 | 54.1 | 9.5 | 61.2 | 23.8 | 57.8 | 47 | 7.7 | 12.4 | 12.6 | 29.9 | 59.6 | 26.5 | 37.8 | 82 | 40.6 | 15.2 | 19.5 | 15.8 | 28.3 | 7.319 | |
| CMA-ESLatent-space optimization=true, Budget regime=low budget2026.01 | 33 | 38.6 | 17.6 | 53.8 | 3.4 | 58.5 | 17.9 | 60.1 | 40.1 | 7.4 | 12.1 | 12.6 | 28.7 | 59.7 | 22.9 | 42 | 82.3 | 39.7 | 9.9 | 19.5 | 16 | 22.5 | 6.983 | |
| GALatent-space optimization=true, Budget regime=low budget2026.01 | 32.1 | 42.6 | 19.7 | 55.7 | 6.4 | 54.4 | 15.9 | 59.2 | 47.7 | 8.5 | 13.1 | 14.2 | 25 | 67.2 | 32.1 | 29.9 | 88.4 | 42.1 | 11.9 | 21.8 | 18.1 | 27.8 | 7.339 |