Publications

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

2026

  1. cofflow.png
    COFFlow: Building-Block-Based Generative Modeling for Two-Dimensional Covalent Organic Framework Discovery
    Yuanhui Pan, Yunrui Yan, Cheng Zeng, Jirui Jin, and Mingjie Liu
    Chemistry of Materials, Sep 2026
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  2. Prog. Addit. Manuf. 2026
    Additive Manufacturing of Refractory Niobium Alloys: A Review of Processing, Properties, Modeling, and Applications
    Thomas Keller, Cheng Zeng, Nathan Post, Jack Lesko, and Andrew Neils
    Progress in Additive Manufacturing, Sep 2026
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  3. molcrystalflow.png
    MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
    Cheng Zeng, Harry W. Sullivan, Thomas Egg, Maya M. Martirossyan, Philipp Höllmer, Jirui Jin, Richard G. Hennig, Adrian Roitberg, Stefano Martiniani, Ellad B. Tadmor, and Mingjie Liu
    Feb 2026
    arXiv:2602.16020 [cs]
    HTML PDF SI
  4. molguidance.png
    MolGuidance: Advanced Guidance Strategies for Conditional Molecular Generation with Flow Matching
    Jirui Jin, Cheng Zeng, Pawan Prakash, Ellad B. Tadmor, Adrian Roitberg, Richard G. Hennig, Stefano Martiniani, and Mingjie Liu
    Journal of Chemical Information and Modeling, Feb 2026
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  5. 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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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
    HTML PDF SI
  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
    HTML PDF SI

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
    HTML PDF SI

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
    HTML PDF SI

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
    HTML PDF SI
  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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