Xuyang Liu

16PUBLICATIONS
18CO-AUTHORS
Statistical mechanics in chemistryComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Data structures and algorithmsPolymerisation mechanismsNatural language processing
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Publications (16)

|Jul 15, 2026
A Tutorial on Dimensionality Reduction and Clustering for Molecular Dynamics Trajectories: From Linear Algorithms to Deep Learning.

|Mar 26, 2026
Proline-mediated conformational rigidity governs the ice-binding behavior of antifreeze glycopeptides.

Jingwen Zhang, Haipeng Wang, Xuyang Liu

|Mar 06, 2026
Unveiling hidden intermediate states in protein folding with AI-based conditional transition clustering.

Xuyang Liu, Wensheng Cai, Haohao Fu

|Dec 22, 2025
One for All, All for One: A Unified Framework for Free-Energy Calculations.

Mengchen Zhou, Xuyang Liu, Xueguang Shao

|Oct 28, 2025
Conformation-Activity Relationship of Amphiphilic l-Alanine and l-Lysine Block Copolymers: From Dynamic Ice-Inhibition Mechanisms to Rational Molecular Design.

Haipeng Wang, Xuyang Liu, Wensheng Cai

|Aug 11, 2025
SpeLL: An Agent for Natural Language-Driven Intelligent Spectral Modeling.

Jiashun Fu, Xuyang Liu, Wensheng Cai

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Frequent Collaborators

15 joint publications

Wensheng Cai

15 joint publications

Xueguang Shao

8 joint publications

Haohao Fu

2 joint publications

Hongle An