Teaching a neural network to attach and detach electrons from molecules

por Roman Zubatyuk, Justin S. Smith, Benjamin T. Nebgen, Sergei Tretiak, Olexandr Isayev
Publicado 2021

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

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