Contact

Boiling Point BP

kNN

K-Nearest Neighbors Approach

k-Nearest Neighbors model to predict the boiling point

k-nearest-neighbors model based on the Jaccard metric in the space of atom-centered fragment (ACF) counts, unit °C

dataset of EPA (2014) EPI Suite curated by Mansouri et al.

4,890 datapoints

A leave-one-out cross-validation was performed to evaluate the developed model.

Download PDF factsheet