Regression Machine Learning Models Used to Predict DFT-Computed NMR Parameters of Zeolites

Regression Machine Learning Models Used to Predict DFT-Computed NMR Parameters of Zeolites

Machine learning approaches can drastically decrease the computational time for the predictions of spectroscopic properties in materials, while preserving the quality of the computational approaches. We studied the performance of kernel-ridge regression (KRR) and gradient boosting regressor (GBR) mo...

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Bibliographic Details
Main Authors: Robin Gaumard, Dominik Dragún, Jesús N. Pedroza-Montero, Bruno Alonso, Hazar Guesmi, Irina Malkin Ondík, Tzonka Mineva
Format: Article
Language:English
Published: MDPI AG 2022-05-01
Series:Computation
Subjects:
NMR
machine learning
zeolites
Online Access:https://www.mdpi.com/2079-3197/10/5/74

Internet

https://www.mdpi.com/2079-3197/10/5/74

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