A random forest model for predicting the crystallisability of organic molecules
Rajni M. Bhardwaj, Andrea Johnston, Blair F. Johnston, Alastair J. Florence · CrystEngComm · 2015
A random forest model has for the first time enabled the prediction of the crystallisability (crystals vs. no crystals) of organic molecules with ~70% accuracy. The predictive model is based on calculated molecular descriptors and published experimental crystallisation propensities of a library of substituted acylanilides.