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Featured Co-authors

Shengyu Zhang
48 publications
ZiYi Yang
26 publications
Thomas F. Miller III
12 publications
Benben Liao
9 publications
Nikola B. Kovachki
8 publications
Matthew Welborn
5 publications
Shi-Xin Zhang
4 publications
Jiace Sun
4 publications
Matthew Welbon
1 publication
Changyu Hsieh
1 publication
Yu-Qin Chen
1 publication

∙ 03/27/2023

Error-mitigated Quantum Approximate Optimization via Learning-based Adaptive Optimization

Combinatorial optimization problems are ubiquitous and computationally h...

0 Lixue Cheng, et al. ∙

∙ 07/17/2022

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

We introduce a novel machine learning strategy, kernel addition Gaussian...

0 Lixue Cheng, et al. ∙

∙ 05/31/2022

Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning

This study extends the accurate and transferable molecular-orbital-based...

0 Jiace Sun, et al. ∙

∙ 05/19/2022

ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution

Directed evolution is a versatile technique in protein engineering that ...

4 Lixue Cheng, et al. ∙

∙ 04/21/2022

Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space

We introduce an unsupervised clustering algorithm to improve training ef...

0 Lixue Cheng, et al. ∙

∙ 09/20/2021

Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process

We present an application of the blackbox matrix-matrix multiplication (...

0 Jiace Sun, et al. ∙

∙ 09/04/2019

Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning

Machine learning (ML) in the representation of molecular-orbital-based (...

0 Lixue Cheng, et al. ∙

∙ 09/04/2019

Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-BasedMachine Learning

Machine learning (ML) in the representation of molecular-orbital-based (...

0 Lixue Cheng, et al. ∙

∙ 01/10/2019

A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules

We address the degree to which machine learning can be used to accuratel...

0 Lixue Cheng, et al. ∙

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