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Benchmarks
Molecule Property Optimization on PMV qed 21
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91.76
AUC@1
MolWorld
68.724
74.7045
80.685
86.6655
May 9, 2026
AUC@1
AUC@10
AUC@100
Isomer Count
Degree
Updated 22d ago
Evaluation Results
Method
Method
Links
AUC@1
AUC@10
AUC@100
Isomer Count
Degree
MolWorld
Oracle calls=1000, Num...
2026.05
91.76
89.79
84.74
5.01
29.9079
GraphGA
Oracle calls=1000, Num...
2026.05
89.64
85.91
74.13
47.63
3.1177
MOLLEO
Oracle calls=1000, Num...
2026.05
89.43
85.59
74.05
46.93
3.039
REINVENT
Oracle calls=1000, Num...
2026.05
88.16
60.47
8.98
97.63
0.0247
GP-BO
Oracle calls=1000, Num...
2026.05
82.68
77.36
67.96
20.33
12.5507
Aug-Mem
Oracle calls=1000, Num...
2026.05
69.61
17.86
1.8
99.4
0.006
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