TreeGIN
Reduce the use of experimental animals
Prediction
LD₅₀
Mouse oral LD₅₀ · mg/kg
Historical error range
pLD₅₀ — · —
S57 · all5Publication
TreeGIN-LD50
Mouse oral acute toxicity prediction using XGBoost and graph isomorphism networks.
Model and evaluation
The frozen S57 ensemble averages five seeds across five folds. Predictions are converted to mg/kg using molecular weight and the unrounded pLD₅₀.
The historical range uses the 90th percentile of internal out-of-fold absolute errors (±0.70 pLD₅₀). It covered 49 of 60 and 16 of 20 observations in two overlapping external cohorts.