53 citations · 167 across the 9 of their papers we have counts for
4 papers · 1 filter
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…
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning
Jiace Sun, Lixue Cheng, Thomas F. Miller
This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments a…
New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with Example of OH + CH_4
Xiongfei Gui, Wenbin Fan, Jiace Sun +1
The accurate and efficient calculation of the rate coefficients of chemical reactions is a key issue in the research of chemical dynamics. In this work, by applying the dimension-f…
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space
Lixue Cheng, Jiace Sun, Thomas F. Miller
We introduce an unsupervised clustering algorithm to improve training efficiency and accuracy in predicting energies using molecular-orbital-based machine learning (MOB-ML). This w…