most citedMolecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression

12 citations · 12 across the 1 of their papers we have counts for

collaborators

1 paper

physics.chem-ph2022★ 12 cited

Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression

Lixue Cheng, Jiace Sun, J. Emiliano Deustua +2

We introduce a novel machine learning strategy, kernel addition Gaussian process regression (KA-GPR), in molecular-orbital-based machine learning (MOB-ML) to learn the total correl…