Sigma profiles in deep learning: towards a universal molecular descriptor

Chem Commun (Camb). 2022 May 5;58(37):5630-5633. doi: 10.1039/d2cc01549h.

Abstract

This work showcases the remarkable ability of sigma profiles to function as molecular descriptors in deep learning. The sigma profiles of 1432 compounds are used to train convolutional neural networks that accurately correlate and predict a wide range of physicochemical properties. The architectures developed are then exploited to include temperature as an additional feature.

MeSH terms

  • Deep Learning*
  • Neural Networks, Computer