Machine Learning and Quantum Calculation for Predicting Yield in Cu-Catalyzed P–H Reactions

Machine Learning and Quantum Calculation for Predicting Yield in Cu-Catalyzed P–H Reactions

The paper discussed the use of machine learning (ML) and quantum chemistry calculations to predict the transition state and yield of copper-catalyzed P–H insertion reactions. By analyzing a dataset of 120 experimental data points, the transition state was determined using density functional theory (...

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Bibliographic Details
Main Authors: Youfu Ma, Xianwei Zhang, Lin Zhu, Xiaowei Feng, Jamal A. H. Kowah, Jun Jiang, Lisheng Wang, Lihe Jiang, Xu Liu
Format: Article
Language:English
Published: MDPI AG 2023-08-01
Series:Molecules
Subjects:
machine learning
quantum chemistry
SVM
transition state
copper catalysts
Online Access:https://www.mdpi.com/1420-3049/28/16/5995

Internet

https://www.mdpi.com/1420-3049/28/16/5995

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