Catalytic Activity of 2-Imino-1,10-phenthrolyl Fe/Co Complexes via Linear Machine Learning

Catalytic Activity of 2-Imino-1,10-phenthrolyl Fe/Co Complexes via Linear Machine Learning

Blog Article

In anticipation of the correlations between catalyst structures and their properties, the catalytic activities of 2-imino-1,10-phenanthrolyl iron and cobalt metal complexes are quantitatively voyage et cie quartier latin santal investigated via linear machine learning (ML) algorithms.Comparatively, the Ridge Regression (RR) model has captured more robust predictive performance compared with other linear algorithms, with a correlation coefficient value of R2 = 0.952 and a cross-validation value of Q2 = 0.871.It shows that different algorithms select distinct types of descriptors, depending on the importance of descriptors.

Through car mackwell the interpretation of the RR model, the catalytic activity is potentially related to the steric effect of substituents and negative charged groups.This study refines descriptor selection for accurate modeling, providing insights into the variation principle of catalytic activity.