Hands-On GPU Computing with Python

Deep learning for computational chemistry

The following research paper is discussed in this section: Deep learning for computational chemistry, G B Goh, N O Hodas, A Vishnu (2017), Journal of Computational Chemistry, 38(16), 1291-1307, doi:10.1002/jcc.24764.

Computational chemistry is a branch of chemistry that uses computer simulations to address a chemical problem. It is very crucial in the field of medicinal studies. The researchers highlight specifically that the availability of big data coupled with technological advances in GPU hardware, which were both absent in the last century, have created a revolution. This has facilitated the advent of deep neural networks (DNNs), which are completely different compared to the artificial neural ...