A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules. - Lixue Cheng; Matthew Welborn; Thomas F. Miller III (CoRR, 2019)

Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning. - Lixue Cheng; Nikola B. Kovachki; Matthew Welborn; Thomas F. Miller III (CoRR, 2019)

Framework Design and Application of Enterprise Intranet Automation Operation and Maintenance. - Zhiwen Chen; Guihua Wang; Lixue Cheng (EITCE, 2021)

Object Bounding Box-Aware Embedding for Point Cloud Instance Segmentation. - Lixue Cheng; Taihai Yang; Lizhuang Ma (PRICAI (3), 2021)

Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process. - Jiace Sun; Lixue Cheng; Thomas F. Miller III (CoRR, 2021)

Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space. - Lixue Cheng; Jiace Sun; Thomas F. Miller III (CoRR, 2022)

ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution. - Lixue Cheng; Ziyi Yang; Benben Liao; Chang-Yu Hsieh; Shengyu Zhang 002 (CoRR, 2022)

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 III (CoRR, 2022)

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; Vignesh C. Bhethanabotla; Thomas F. Miller III (CoRR, 2022)

Error-mitigated Quantum Approximate Optimization via Learning-based Adaptive Optimization. - Lixue Cheng; Yu-Qin Chen; Shi-Xin Zhang; Shengyu Zhang 002 (CoRR, 2023)

Highly Accurate Real-space Electron Densities with Neural Networks. - Lixue Cheng; P. Bernát Szabó; Zeno Schätzle; Derk P. Kooi; Jonas Köhler 001; Klaas J. H. Giesbertz; Frank Noé; Jan Hermann; Paola Gori-Giorgi; Adam Foster 001 (CoRR, 2024)

Stabilizer ground states for simulating quantum many-body physics: theory, algorithms, and applications. - Jiace Sun; Lixue Cheng; Shi-Xin Zhang (Quantum, 2025)

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking. - Adam Foster 001; Zeno Schätzle; P. Bernát Szabó; Lixue Cheng; Jonas Köhler 001; Gino Cassella; Nicholas Gao; Jiawei Li; Frank Noé; Jan Hermann (CoRR, 2025)