Target property optimization on PMO benchmark
99.4Albuterol SimilarityGraph-GRPO
Evaluation results
| Method | Links | ||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Graph-GRPOSetting=w/ Prescreening2026.03 | 99.4 | 82.3 | 89 | 94.2 | 99.5 | 98.4 | 94.8 | 99.5 | 93.2 | 91 | 38.8 | 32.2 | 98 | 92.4 | 69 | 94.4 | 92.8 | 71.1 | 87.9 | 84.2 | 71.1 | 84.1 | 69.7 | 19.27 | |
| Graph-GRPOSetting=Cold-Start (w/o Prescreening)2026.03 | 99.4 | 82.3 | 89 | 76.2 | 99.5 | 98.4 | 96.5 | 99.5 | 93.2 | 91 | 38.8 | 30 | 97.4 | 92.2 | 68.9 | 94.4 | 92.8 | 62.2 | 87.9 | 84.2 | 71.1 | 84.1 | 69.7 | 18.987 | |
| f-RAGSetting=w/ Prescreening2026.03 | 97.7 | 74.9 | 77.8 | 93.6 | 99.2 | 85.6 | 96.9 | 95.5 | 85 | 90.4 | 34 | 32.3 | 67.1 | 86.6 | 68.1 | 93.9 | 82 | 57.6 | 60.1 | 58.4 | 44.8 | 62.7 | 48.6 | 16.928 | |
| InVirtuoGenSetting=w/ Prescreening2026.03 | 97.5 | 83.6 | 83.9 | 96.8 | 99.5 | 90.4 | 98.8 | 98.8 | 89.8 | 89.8 | 38.6 | 37.7 | 99.1 | 88.1 | 75.3 | 94.3 | 85.4 | 71.1 | 74.3 | 65.2 | 85.3 | 93.5 | 62.4 | 18.993 | |
| InVirtuoGenSetting=Cold-Start (w/o Prescreening)2026.03 | 95 | 73.3 | 79.8 | 74.8 | 98.5 | 84.5 | 95.2 | 96.8 | 87.4 | 82.5 | 34.2 | 28.8 | 79.7 | 87 | 64.5 | 94.2 | 84.8 | 58.9 | 70.9 | 62.5 | 59.5 | 21 | 53.6 | 16.676 | |
| Gen. GFNSetting=Cold-Start (w/o Prescreening)2026.03 | 94.9 | 76.1 | 80.2 | 73.3 | 97.4 | 85.6 | 88.1 | 96.9 | 89.7 | 76.4 | 37.9 | 29.4 | 70.8 | 86 | 59.5 | 94.2 | 81.9 | 61.5 | 63.4 | 58.3 | 51.1 | 13.5 | 55.2 | 16.213 | |
| GenMolSetting=w/ Prescreening2026.03 | 93.7 | 81 | 82.6 | 96 | 99.5 | 89.4 | 98.6 | 94.2 | 83.3 | 90.6 | 39.8 | 35.9 | 98.2 | 87.6 | 71.8 | 94.2 | 82.1 | 62.8 | 58.4 | 69.2 | 86.7 | 82.2 | 58.4 | 18.362 | |
| Mol GASetting=Cold-Start (w/o Prescreening)2026.03 | 89.6 | 68.8 | 56.7 | 64.9 | 93.6 | 82.5 | 84.3 | 87.8 | 86.5 | 70.2 | 25.7 | 30.1 | 59.1 | 84.4 | 54.7 | 94.1 | 80.4 | 52.7 | 58.2 | 51.9 | 42.7 | 0 | 51.9 | 14.708 | |
| REINVENTSetting=Cold-Start (w/o Prescreening)2026.03 | 88.2 | 63.5 | 71.3 | 66.6 | 94.5 | 78.4 | 86.5 | 85.2 | 64.2 | 78.3 | 35.6 | 27.6 | 61.8 | 83.7 | 53.7 | 94.1 | 76 | 56 | 2.1 | 53.4 | 44.1 | 17.8 | 35.8 | 14.184 |