Teaching a neural network to attach and detach electrons from molecules
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.
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-08-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-021-24904-0 |