Teaching a neural network to attach and detach electrons from molecules

by Roman Zubatyuk, Justin S. Smith, Benjamin T. Nebgen, Sergei Tretiak, Olexandr Isayev
Published 2021

Artificial intelligence-enhanced quantum chemical method with broad applicability

by Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral
Published 2021

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

by Justin S. Smith, Benjamin T. Nebgen, Roman Zubatyuk, Nicholas Lubbers, Christian Devereux, Kipton Barros, Sergei Tretiak, Olexandr Isayev, Adrian E. Roitberg
Published 2019