2.1k citations · 6k across the 29 of their papers we have counts for
Showing 2016Show all
2 papers · 1 filter
physics.chem-ph2016★ 2.1k cited
ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
Deep learning is revolutionizing many areas of science and technology, especially image, text and speech recognition. In this paper, we demonstrate how a deep neural network (NN) t…
cond-mat.mtrl-sci2016★ 683 cited
Universal Fragment Descriptors for Predicting Electronic Properties of Inorganic Crystals
Olexandr Isayev, Corey Oses, Cormac Toher +3
Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the op…