Organometallic Chemistry

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Abstract

Machine learning models, including neural networks, Bayesian optimization, gradient boosting and Gaussian processes, were trained with DFT data for the accurate, affordable and explainable prediction of hydrogen activation barriers in the chemical space surrounding Vaska's complex.

Content

Thumbnail image of Learning_Barriers_MS_ChRx.pdf

Supplementary material

Thumbnail image of Learning_Barriers_SI_ChRx.pdf
Learning Barriers SI ChRx
Thumbnail image of Vaskas_Space_Data.zip
Vaskas Space Data