Xiaoliang Pan

20PUBLICATIONS

27CO-AUTHORS

Deep learningTheoretical quantum chemistryPhotochemistrySemi- and unsupervised learningProcess control and simulation

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Publications (20)

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|Aug 31, 2026

Accurate and Time-Efficient Condensed-Phase Free Energy Simulations with Reaction Specific Δ-Machine Learning Potentials in CHARMM.

|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

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Frequent Collaborators

19 joint publications

Yihan Shao

Ye Mei

Jingzhi Pu

Kwangho Nam

Yan Mo

Yuezhi Mao

Abdul Raafik Arattu Thodika