The Roitberg group has recently published a method that uses Machine learning techniques, to compute highly accurate energies, but at a low computational cost.
Photographer: Bernard Brzezinski, UF Press Office
- The article, written with chemistry graduate student Justin Smith and collaborator Olexandr Isayev (U North Carolina):
http://pubs.rsc.org/en/content/articlelanding/2017/SC/C6SC05720A#!divAbstract (opens in new tab) - A less technical description:
https://www.chemistryworld.com/news/neural-network-provides-accurate-simulations-without-the-cost/2500544.article (opens in new tab) - A playful story for the general public:
http://news.ufl.edu/articles/2017/04/the-anakin-method-using-artificial-intelligence-to-fight-disease.php (opens in new tab)