Predicting Infrared Spectra with Message Passing Neural Networks
Infrared (IR) spectroscopy remains an important tool for chemical characterization and identification. Chemprop-IR has been developed as a software package for the prediction of IR spectra through the use of machine learning. This work serves the dual purpose of providing a trained general-purpose m...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
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American Chemical Society (ACS)
2021
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| Online Access: | https://hdl.handle.net/1721.1/131020 |