Chemical space-informed machine learning models for rapid predictions of x-ray photoelectron spectra of organic molecules
We present machine learning models based on kernel-ridge regression for predicting x-ray photoelectron spectra of organic molecules originating from the K -shell ionization energies of carbon (C), nitrogen (N), oxygen (O), and fluorine (F) atoms. We constructed the training dataset through high-thro...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2024-01-01
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| Series: | Machine Learning: Science and Technology |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2632-2153/ad871d |
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