Peikun Zheng

9PUBLICATIONS
26CO-AUTHORS
Biomolecular modelling and designChemical and thermal processes in energy and combustionSemi- and unsupervised learningFormal methods for softwareComputational chemistry
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Publications (9)

|Jun 24, 2026
Exploring celecoxib polymorph landscape using AIMNet2 machine learning interatomic potential.

|Oct 09, 2025
High-throughput electronic property prediction of cyclic molecules with 3D-enhanced machine learning.

Peikun Zheng, Olexandr Isayev

|Jan 03, 2025
ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies.

Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou

|Apr 16, 2024
Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine.

Fuchun Ge, Ran Wang, Chen Qu

|Jan 25, 2024
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows.

Pavlo O Dral, Fuchun Ge, Yi-Fan Hou

|Feb 22, 2023
Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights.

Yuxinxin Chen, Yanchi Ou, Peikun Zheng

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Frequent Collaborators

6 joint publications

Pavlo O Dral

4 joint publications

Olexandr Isayev

4 joint publications

Fuchun Ge

2 joint publications

Wei Wu