Teaching a neural network to attach and detach electrons from molecules

oleh: Roman Zubatyuk, Justin S. Smith, Benjamin T. Nebgen, Sergei Tretiak, Olexandr Isayev

Format: Article
Diterbitkan: Nature Portfolio 2021-08-01

Deskripsi

Quantum mechanical calculations of molecular ionized states are computationally quite expensive. This work reports a successful extension of a previous deep-neural networks approach towards transferable neural-network models for predicting multiple properties of open shell anions and cations.