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Toxicity Regression on LD50 Zhu (train-test)
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0.78
RMSE
SAE
0.7748
0.8099
0.845
0.8801
Jun 22, 2026
RMSE
Updated 1mo ago
Evaluation Results
Method
Method
Links
RMSE
SAE
Pooling=Max
2026.06
0.78
ECFP
Radius=4
2026.06
0.79
SAE
Pooling=Mean
2026.06
0.8
ECFP
Radius=2
2026.06
0.81
MolFormer
Pooling=Mean
2026.06
0.81
MolFormer
Pooling=Max
2026.06
0.83
ECFP
Radius=0
2026.06
0.85
PcDs
Description=Physicoche...
2026.06
0.91
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