GitHub - gitconnoisseur/toxicity-model

Name		Name	Last commit message	Last commit date
Latest commit History 20 Commits
data		data
structured_data_regressor		structured_data_regressor
EState_ECFP_gcn.ipynb		EState_ECFP_gcn.ipynb
EState_xgboost.ipynb		EState_xgboost.ipynb
ToxicityZhu.ipynb		ToxicityZhu.ipynb
ames_ensemble_benchmark.ipynb		ames_ensemble_benchmark.ipynb
caco2_ensemble_model.ipynb		caco2_ensemble_model.ipynb
classifTuning.ipynb		classifTuning.ipynb
classif_tuning_condensed.ipynb		classif_tuning_condensed.ipynb
ecfp.ipynb		ecfp.ipynb
ecfp_benchmark.ipynb		ecfp_benchmark.ipynb
ecfp_benchmark_long.ipynb		ecfp_benchmark_long.ipynb
gcn_augmented.ipynb		gcn_augmented.ipynb
gcn_xgboost.ipynb		gcn_xgboost.ipynb
graph_conv.ipynb		graph_conv.ipynb
half_life_ensemble_benchmark.ipynb		half_life_ensemble_benchmark.ipynb
herg_ensemble_benchmark.ipynb		herg_ensemble_benchmark.ipynb
lipophil_ensemble_model.ipynb		lipophil_ensemble_model.ipynb
mae_test.ipynb		mae_test.ipynb
ppbr_ensemble_model.ipynb		ppbr_ensemble_model.ipynb
regTuning.ipynb		regTuning.ipynb
reg_tuning_condensed.ipynb		reg_tuning_condensed.ipynb
solubility_ensemble_model.ipynb		solubility_ensemble_model.ipynb
tabular.ipynb		tabular.ipynb
vdss_ensemble_model.ipynb		vdss_ensemble_model.ipynb
weave.ipynb		weave.ipynb
xgb_ecfp_crossval.ipynb		xgb_ecfp_crossval.ipynb
xgboost.ipynb		xgboost.ipynb
xgboost_aug.ipynb		xgboost_aug.ipynb