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


Jul 17, 2022
Lixue Cheng, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla, Thomas F. Miller III

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* 9 pages, 7 figures 
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Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning


May 31, 2022
Jiace Sun, Lixue Cheng, Thomas F. Miller III

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* 11 pages,6 figures 
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ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution


May 20, 2022
Lixue Cheng, Ziyi Yang, Benben Liao, Changyu Hsieh, Shengyu Zhang

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* 25 pages, 11 figures 
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Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space


Apr 21, 2022
Lixue Cheng, Jiace Sun, Thomas F. Miller III

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* 28 pages, 7 figures 
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Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process


Sep 20, 2021
Jiace Sun, Lixue Cheng, Thomas F. Miller III

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* Preprint, under review 
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Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning


Sep 09, 2019
Lixue Cheng, Nikola B. Kovachki, Matthew Welborn, Thomas F. Miller III

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* 30 pages, 9 figures, with an SI 
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A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules


Jan 10, 2019
Lixue Cheng, Matthew Welborn, Thomas F. Miller III

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* 7 pages, 3 figures 
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