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Molecular Optimization on ZINC 250K (Multi-Target Hit Ratio)
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373.3
Novel Hit Ratio (parp1)
Twigs
-10.044
89.478
189
288.522
Oct 31, 2024
Novel Hit Ratio (parp1)
Novel Hit Ratio (fa7)
Novel Hit Ratio (5ht1b)
Novel Hit Ratio (braf)
Novel Hit Ratio (jak2)
Updated 1mo ago
Evaluation Results
Method
Method
Links
Novel Hit Ratio (parp1)
Novel Hit Ratio (fa7)
Novel Hit Ratio (5ht1b)
Novel Hit Ratio (braf)
Novel Hit Ratio (jak2)
Twigs
architecture=GCN-based...
2024.10
373.3
90
16.366
193.3
510
MOOD
out-of-distribution co...
2024.10
340
43.3
11.873
220.7
395.3
GDSS
model_type=score-based...
2024.10
193.3
36.8
4.667
16.7
116.7
HierVAE
model_type=VAE-based
2024.10
55.3
0.7
0.507
20.7
22.7
REINVENT
model_type=reinforceme...
2024.10
48
21.3
2.453
12.7
61.3
MORLD
model_type=reinforceme...
2024.10
4.7
0.7
0.88
4.7
22.7
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