ZF Zhihao Feng
Portrait of Zhihao Feng

Zhihao Feng

Machine Learning and Simulation for Materials & Molecule Discovery (DFT/MD/ML)

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Polymer Semiconductors Sustainable Polymers Force-Field Development

About

I build physics-grounded ML workflows and simulations spanning across DFT/TDDFT, atomistic MD, and coarse-graining MD, especially for polymer semiconductors and sustainable polymers. I developed a physics-informed ML surrogate for the polymer integral equation theory from 370+ GB CGMD data (~400 systems; SANS-validated; >90% benchmark wins) and built pyForceTune to optimize force fields against DFT reference data (46% lower binding-energy error; <0.1 kcal/mol dihedral error) for multiscale modeling to guide thin-film processing decisions.

Skills
  • LanguagesPython, R, Bash, Git
  • Key LibrariesTensorFlow, RDKit, Pyomo, SciPy, MDAnalysis, MatterTune
  • SoftwareSchrödinger/Maestro/Jaguar, Gaussian, VASP, Materials Studio, LAMMPS, 2PT
  • InfrastructureHPC/Slurm, GPU computing
  • Research AreasPolymer semiconductors, sustainable polymers, physics-informed ML, DFT, TDDFT, force-field development, MLIP (UMA & MACE), molecular dynamics (atomistic & coarse-grained), PRISM theory

Education

Publications

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  1. Cyclic Imine-Containing Large-Gap Thienopyridine-Fused Benzodithiophene Enhances Energy Level Alignment, Co-Catalyst Deposition, and Exciton Separation for Efficient Single-Component Photocatalysts
    Mater. Horiz. (2026)
    J. H. Son, K. Ai, J. Kim, Z. Feng (Co-first), R. Newman, Y. Lee, J. Han, M. H. Song, S. S. Jang, J. Y. Kim, J. R. Durrant, H. Y. Woo
    Paper
  2. Synthesis and properties of colored waterborne polyurethanes containing a uracil azo moiety: Experimental and computational study
    Prog. Org. Coatings (2025)
    M. Kim, M. M. Rahman, S. H. Kwon, Z. Feng, N. Hsan, I. Hong, S. S. Jang, J. Koh
    Paper
  3. Revealing the Crystallization Pathways of Mixed‐Halide Low‐Dimensional Perovskites: A First Step Toward Solar Cell Applications
    Solar RRL (2025)
    M. Guaita, R. Szostak, F. da Silva, Z. Feng, L. Scalon, V. Teixeira, T. Kodalle, C. Sutter-Fella, S. S. Jang, H. Tolentino, A. Nogueira
    Paper
  4. A Machine Learning Closure for Polymer Integral Equation Theory
    Peer-reviewed by NIST (2025)
    Z. Feng, C. T. Randolph, T. Martin, T. E. Gartner III
    Preprint
  5. Virtual High-Throughput Screening of Vapor-Deposited Amphiphilic Polymers for Inhibiting Biofilm Formation
    Adv. Mater. Technol. (2023)
    Z. Feng, Y. Cheng, A. Khlyustova, A. Wani, T. Franklin, J. D. Varner, A. L. Hook, R. Yang
    Paper
  6. Reduced Holey Graphene Oxide Membranes for Desalination with Improved Water Permeance
    ACS Appl. Mater. Interfaces (2020)
    X. Chen, Z. Feng, J. Gohil, C. M. Stafford, N. Dai, L. Huang, H. Lin
    Paper

Presentations & Conferences

17th International Conference on Organic Electronics (ICOE 2025) — Coimbra, Portugal
Poster Session • July 7, 2025
Insights into structural behaviors of conjugated polymers with side-chain functionalization: insights from multiscale modeling
Conference page →
ACS Fall 2024 — Denver, CO, USA
Chemistry and Physics of Polymer Interlayers for Solar Cells • Aug 18, 2024
Unraveling the influence of side chain architectures on semiconducting polymer assembly: insights from multiscale modeling
GT Center for Organic Photonics and Electronics Spring Workshop (COPE) — Atlanta, GA, USA
Poster Session • Apr 4, 2024 • Best Poster Award
Investigating the effect of sidechains on self-assembly of semiconducting polymer using a multiscale modeling approach
APS March Meeting 2024 — Minneapolis, MN, USA
Surfaces, Interfaces, Thin Films, and Coatings • Mar 6, 2024
Investigating the effect of sidechains on self-assembly of semiconducting polymer using a multiscale modeling approach
Abstract →
More talks
GT 9th Annual Research Symposium 2023 — Atlanta, GA, USA
SPN Poster Session • Apr 7, 2023 • Runner-up Award
Development of a machine learning-based closure relation for polymer integral equation theory
APS March Meeting 2023 — Las Vegas, NV, USA
Poster Session II • Mar 8, 2023
Development of a machine learning-based closure relation for polymer integral equation theory
Abstract →
AIChE Annual Meeting 2021 — Boston, MA, USA
Applications of Data Science to High Throughput Experimentation • Nov 8, 2021
Virtual high-throughput screening of vapor-deposited amphiphilic polymers for biofilm reduction with machine/deep learning
Abstract →
North American Membrane Society Annual Meeting 2019 — Pittsburgh, PA, USA
Undergraduate Travel Award Ceremony • May 14, 2019
Reduced-holy graphene oxide (r-HGO) membranes with enhanced water permeance for water purification

Awards & Honors

  • Amyn S. Teja International Research Endowment Fund (2025)
  • National Renewable Energy Laboratory Allocation Awardee (2025)
  • Center for Organic Photonics and Electronics Best Poster Award (2024)
  • Paul Scherrer Institute Proposal Awardee (2024)
  • Student Polymer Network Poster Runner-up (2023)
  • Ph.D. Student Exemplary Achievement Award (2022)
More awards
  • College of Engineering Travel Award (2024)
  • Best Ph.D. Proposal Nominee (2023)
  • Dean’s Achievement Award (2019)
  • Academic Excellence Award (2019)
  • North American Membrane Society Travel Award (2019)
  • School of Engineering and Applied Sciences Scholarship (2019)
  • Excellent Student Association Leader (2017)
  • Dean’s List (2015–2019)
  • Campus Tennis Runner-up (2015)

Professional Services

  • Student Leader, National Science Foundation DMREF (GT, NCSU, and NIST) (2024–2025)
  • Maintainer, Natalie Stingelin Group Website (2024–2025)
  • Member, SPIE Student Chapter (2024–2025)
  • Member, School of Chemical and Biomolecular Engineering Safety Council (2022–2023)
  • Student Chair, Student Association (2016–2017)

Contact

Best way to reach me: zfeng77@gatech.edu