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Xiaoliang Pan

19PUBLICATIONS

26CO-AUTHORS

Theoretical quantum chemistryPhotochemistrySemi- and unsupervised learningProcess control and simulationReinforcement learning

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Publications (19)

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|Mar 18, 2026

Enhancing Gaussian process regression-accelerated QM/MM free energy simulations using atomic environment descriptors.

Ryan Snyder, Dongru Li, Tinh Ho

|Feb 10, 2025

On the entanglement of chromophore and solvent orbitals.

Xinwei Ji, Zheng Pei, Kim Ngan Huynh

|Jan 15, 2025

Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions.

Abdul Raafik Arattu Thodika, Xiaoliang Pan, Yihan Shao

|Dec 16, 2024

Exploring CRISPR-Cas9 HNH-Domain-Catalyzed DNA Cleavage Using Accelerated Quantum Mechanical Molecular Mechanical Free Energy Simulation.

Richard Van, Xiaoliang Pan, Saadi Rostami

|Dec 12, 2023

Training machine learning potentials for reactive systems: A Colab tutorial on basic models.

Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang

|Nov 09, 2023

Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions.

Xiaoliang Pan, Richard Van, Jingzhi Pu

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Frequent Collaborators

19 joint publications

Yihan Shao

9 joint publications

Ye Mei

8 joint publications

Jingzhi Pu

4 joint publications

Yan Mo

4 joint publications

Kwangho Nam

4 joint publications

Yuezhi Mao

2 joint publications

Ryan Snyder

1 joint publications

Edina Rosta

1 joint publications

Bryant Kim

1 joint publications

David A Colby

Frequent Collaborators

19 joint publications

Yihan Shao

9 joint publications

Ye Mei

8 joint publications

Jingzhi Pu

4 joint publications

Yan Mo

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