Publications

An up-to-date full publication list lives at Google Scholar.

2026

  1. propmolflow.png
    PropMolFlow: property-guided molecule generation with geometry-complete flow matching
    Cheng Zeng, Jirui Jin, Connor Ambrose, George Karypis, Mark Transtrum, Ellad B. Tadmor, Richard G. Hennig, Adrian Roitberg, Stefano Martiniani, and Mingjie Liu
    Nature Computational Science, Jan 2026
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2025

    2024

    1. d_vae_hea.png
      Data-efficient and Interpretable Inverse Materials Design using a Disentangled Variational Autoencoder
      Cheng Zeng, Zulqarnain Khan, and Nathan L. Post
      AI & Materials, Dec 2024
      HTML PDF SI
    2. ml-hea-corr.png
      Machine learning accelerated discovery of corrosion-resistant high-entropy alloys
      Cheng Zeng, Andrew Neils, Jack Lesko, and Nathan Post
      Computational Materials Science, Mar 2024
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    3. dynamic_stability.png
      Dynamic stability of Pt-based alloys for fuel-cell catalysts calculated from atomistics
      Shubham Sharma, Cheng Zeng, and Andrew A. Peterson
      Catal. Sci. Technol., Jul 2024
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    2023

    1. copt-np-structures.png
      Phase Stability of Large-Size Nanoparticle Alloy Catalysts at Ab Initio Quality Using a Nearsighted Force-Training Approach
      Cheng Zeng, Sushree Jagriti Sahoo, Andrew J. Medford, and Andrew A. Peterson
      J. Phys. Chem. C, Dec 2023
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    2022

    1. strain-trends.png
      Strain in Catalysis: Rationalizing Material, Adsorbate, and Site Susceptibilities to Biaxial Lattice Strain
      Cheng Zeng, Tuhina Adit Maark, and Andrew A. Peterson
      J. Phys. Chem. C, Dec 2022
      HTML PDF SI
    2. nft.png
      A nearsighted force-training approach to systematically generate training data for the machine learning of large atomic structures
      Cheng Zeng, Xi Chen, and Andrew A. Peterson
      The Journal of Chemical Physics, Feb 2022
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    2020

    1. ternary-orr.gif
      Anisotropic Strain Tuning of L10 Ternary Nanoparticles for Oxygen Reduction
      Junrui Li, Shubham Sharma, Kecheng Wei, Zitao Chen, David Morris, Honghong Lin, Cheng Zeng, Miaofang Chi, Zhouyang Yin, Michelle Muzzio, Mengqi Shen, Peng Zhang, Andrew A. Peterson, and Shouheng Sun
      J. Am. Chem. Soc., Nov 2020
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    2019

    1. al2o3-electric.jpg
      Adsorption of lithium polysulfides on an anatase (1 0 1) and an α-Al2O3 (0 0 0 1) surface under external electric field with first principles calculations
      Dengxin Yan, Qin Liu, Cheng Zeng, Ningbo Dong, Yudai Huang, and Wei Xiao
      Applied Surface Science, Jan 2019
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    2018

    1. fct-orr.png
      Face-centered tetragonal (FCT) Fe and Co alloys of Pt as catalysts for the oxygen reduction reaction (ORR): A DFT study
      Shubham Sharma, Cheng Zeng, and Andrew A. Peterson
      The Journal of Chemical Physics, Nov 2018
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    2. iodine-in-zr.jpg
      First principles study of point defect effects on iodine diffusion in zirconium
      Rui Tu, Qin Liu, Cheng Zeng, Yingying Li, and Wei Xiao
      Nuclear Materials and Energy, Aug 2018
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    2017

    1. h-on-zr.jpg
      Chemisorption of a hydrogen adatom on metal doped α-Zr (0 0 0 1) surfaces in a vacuum and an implicit solvation environment
      Cheng Zeng, Ben Wang, Lian Wang, Yingying Li, Yifan Nie, and Wei Xiao
      Nuclear Materials and Energy, Dec 2017
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    2. selective-oxidation.jpg
      Hydrogen interaction characteristic of nanoscale oxide films grown on iron–nickel based stainless steel by selective thermal oxidation
      Cheng Zeng, Yakui Bai, Yunhan Ling, Zhiyuan Xin, Hao Liang, and Xiukun Deng
      International Journal of Hydrogen Energy, Aug 2017
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    2016

    1. co-doping-vacuum.jpg
      Coupling effect of chromia doping and vacuum on the phase transition of alumina prepared by co-precipitation process
      Cheng Zeng, Yunhan Ling, Yakui Bai, Weifeng Liu, and Yixiang Chen
      Powder Technology, Jun 2016
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    2. zr-alloys.jpg
      Hydrogen permeation characteristic of nanoscale passive films formed on different zirconium alloys
      Cheng Zeng, Yunhan Ling, Yakui Bai, Ruiqian Zhang, Xun Dai, and Yixiang Chen
      International Journal of Hydrogen Energy, May 2016
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    3. few-phase-trans.jpg
      Phase transformations and electrochemical characterizations of electrodeposited amorphous Fe–W coatings
      Song Wang, Cheng Zeng, Yunhan Ling, Jianjun Wang, and Guiying Xu
      Surface and Coatings Technology, May 2016
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    2015

    1. ss-al2o3-cmad.jpg
      The effect of chromium on the gamma to alpha phase transition of alumina coating formed on 316L SS by a cathodic micro arc deposition (CMAD) process
      Cheng Zeng, Yunhan Ling, Shantong Li, Yongchu Rao, and Yixiang Chen
      Surface and Coatings Technology, May 2015
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