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Benchmarks
Molecule Property Optimization on PMV gsk3b 21
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51.05
AUC@1
MOLLEO
15.8356
24.9778
34.12
43.2622
May 9, 2026
AUC@1
AUC@10
AUC@100
Isomer Count (Iso.)
Degree
Updated 22d ago
Evaluation Results
Method
Method
Links
AUC@1
AUC@10
AUC@100
Isomer Count (Iso.)
Degree
MOLLEO
Oracle calls=1000, Num...
2026.05
51.05
41.53
27.85
32.93
5.3533
MolWorld
Oracle calls=1000, Num...
2026.05
49.56
46.92
40.94
0.24
99.5469
GP-BO
Oracle calls=1000, Num...
2026.05
44.86
39.82
27.19
25.9
10.77
REINVENT
Oracle calls=1000, Num...
2026.05
36.77
17.19
2.08
98.13
0.0267
GraphGA
Oracle calls=1000, Num...
2026.05
33.75
28.81
20.21
34.67
5.8117
Aug-Mem
Oracle calls=1000, Num...
2026.05
17.19
4.94
0.49
99.33
0.0067
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