Cheng Zeng

Computational Materials Scientist at Northeastern University.

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Postdoctoral Fellow

Email:cheng_zeng1 [at] alumni [dot] brown [dot] edu

or c.zeng [at] northeastern [dot] edu

Hi! I am a postdoctoral fellow working at the Instutite for Experiential AI and Roux institute of Northeastern University, mentored by Prof. Nathan Post and Prof. Jack Lesko. I am interested in solving complex engineering problems with machine learning, physical simulations and numerical methods. My research interests spans a multitude of topics including materials design, machine learning, electrochemistry, computational catalysis, corrosion protection and additive manufacturing. Prior to joining Roux, I received a PhD in Engineering at Brown University. En route to my PhD degree, I also received a secondary Master’s degree in Data Science via Brown’s Open Graduate Education Program. At Brown, I worked at the Catalyst Design Lab under the direction of Andrew Peterson. My PhD research focused on machine learning potentials and force–displacement phenomenological models for rational catalyst design. A key highlight of my work is that a combination of simulation techniques—including machine learning potential, the phenomenological model, a geometric descriptor and a microkinetic analysis—generates trends of surface catalytic activity of nanoparticle electrocatalysts in various sizes and alloy compositions. Prior to Brown, I got a Bachelor and Master in Materials Science and Engineering from Tsinghua University. At Tsinghua, I worked with Yunhan Ling on oxide films resistant to hydrogen permeation.

Recent news [archive]

2024/09 I am thrilled to announce that our preprint for inverse materials design using a disentangled variational autoencoder is available at arXiv.
2024/07 I attended the NIST AI for Materials Science (AIMS) 2024 workshop in Rockville, MD and presented a poster for our work “machine learning accelerated discovery of corrosion-resistant high-entropy alloys”.
2024/07 Our paper “Dynamic stability of Pt-based alloys for fuel-cell catalysts calculated from atomistics” is accepted into Catalysis Science & Technology. It is out here.

Selected publications [full list]

  1. xai-inverse-materials.png
    Data-efficient and Interpretable Inverse Materials Design using a Disentangled Variational Autoencoder
    Cheng Zeng, Zulqarnain Khan, and Nathan L. Post
    Sep 2024
  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
  3. 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
  4. 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
  5. 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