PAULYMelting Point MP
kNNK-Nearest Neighbors Approach
k-Nearest Neighbors model to predict the melting point
k-nearest-neighbors model based on the Jaccard metric in the space of atom-centered fragment (ACF) counts, unit °C
curated dataset of Bradley et al.
17,659 datapoints
A leave-one-out cross-validation was performed to evaluate the developed model.