Science Pool

Computational Chemistry and Deep Learning

This article forms a book chapter in Artificial Intelligence in Drug Design.

In this review article, we discuss artificial intelligence and deep learning, and its application in computational chemistry.

The chapter includes:

  • a comparison of deep learning and other machine learning approaches
  • the advantages of deep learning including the facile incorporation of multitask learning and the enhancement of generative modelling
  • the impact of deep learning on computational chemistry