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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.