Predict probabilistic distribution with NGBoost #NGBoost #RDKit #QSAR #Chemoinformatics

Recently novel gradient boosting method was published from Andrew Ng group. It is interesting that NGBoost can calculate not only probability but also probabilistic distribution. It is useful for QSAR because we would like to know not only predicted value/class but also uncertainly of the prediction. Fortunately NGBoost is available from python! It can be