ZF
Portrait of Zhihao Feng

Zhihao Feng

Founding Engineer in San Francisco · Physics-informed ML & simulation, from research to systems

I am building a San Francisco startup as a founding engineer. Computational researcher building physics-grounded ML and simulation workflows spanning DFT, TDDFT, atomistic MD, and coarse-grained MD, especially for polymer semiconductors and sustainable polymers. Developed a physics-informed PRISM surrogate from 370+ GB CGMD data (∼400 systems; SANS-validated; >90% benchmark wins; 60% less training data) and built pyForceTune to optimize force fields against DFT reference data (46% lower binding-energy error; <0.1 kcal/mol dihedral error).

ACS PMSE Emerging Professionals Scholar 2026 — 1 of 15 selected

Physics-informed ML Multiscale Simulation Force-Field Development
Skills — Agentic AI, simulation stack, HPC
  • Agentic AIMulti-agent LLM systems (Claude), closed-loop experiment orchestration, agent harness engineering, structured group debate, knowledge graphs, LLM tool use & MCP
  • LanguagesPython, R, Bash, Git
  • Key LibrariesTensorFlow, scikit-learn, XGBoost, Optuna, RDKit, Pyomo, SciPy, MDAnalysis, MatterTune
  • InfrastructureHPC/Slurm, GPU computing
  • SoftwareSchrödinger/Maestro/Jaguar, Gaussian, VASP, Materials Studio, LAMMPS, 2PT
  • DomainsPhysics-informed ML, DFT, TDDFT, force-field development, MLIP (UMA & MACE), molecular dynamics (atomistic & coarse-grained), PRISM theory, polymer semiconductors, sustainable polymers

News

Publications

Google Scholar →

  1. Disentangling Degradation of Non-Fullerene Organic Solar Cells Operated in Air

    Published Joule · 2026 Co-first author Corresponding author
    P. Wang, Z. Feng (Co-first, corresponding), F. Zimmermann, S. D. Öz, C. Chen, W. Li, A. Kadid, M. Schiffer, N. Kurahashi, H. Ping, Y. Liu, D. Coenen, G. He, T. Maschwitz, C. Tückmantel, F. Lang, W. Maes, Y. Zhou, T. Wang, S. Olthof, S. S. Jang, K. O. Brinkmann, T. Riedl
    Paper Preprint

  2. Programming Intraparticle Ordering in Y6-Derived Organic Photocatalyst Nanoparticles for Efficient Solar Hydrogen Evolution

    Published ACS Nano · 2026 Co-first author
    M. G. Kang, R. Newman, Z. Feng (Co-first), J. H. Son, C. Jeffreys, J.-W. Lee, L. Zhao, S. Cazaly, F. Eisner, B. H. Lee, M. H. Jee, D. W. Kang, M. Heeney, T. M. Clarke, S. S. Jang, J. R. Durrant, H. Y. Woo
    Paper

  3. Redefining Molecular Design and Exciton Dynamics in Single-Component Organic Photocatalysts for Efficient Solar-to-Hydrogen Conversion

    Published Mater. Horiz. · 2026 Co-first author
    J. H. Son, K. Ai, J. Kim, Z. Feng (Co-first), R. Newman, Y. Lee, S. Cazaly, J. Han, M. H. Song, F. Eisner, S. S. Jang, J. Y. Kim, J. R. Durrant, H. Y. Woo
    Paper

  4. Synthesis and properties of colored waterborne polyurethanes containing a uracil azo moiety: Experimental and computational study

    Published Prog. Org. Coatings · 2025
    M. Kim, M. M. Rahman, S. H. Kwon, Z. Feng, N. Hsan, I. Hong, S. S. Jang, J. Koh
    Paper

  5. Revealing the Crystallization Pathways of Mixed‐Halide Low‐Dimensional Perovskites: A First Step Toward Solar Cell Applications

    Published 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

  6. A Machine Learning Closure for Polymer Integral Equation Theory

    Accepted J. Chem. Phys. · 2026 First author
    Z. Feng, C. T. Randolph, T. Martin, T. E. Gartner III
    Preprint

  7. Virtual High-Throughput Screening of Vapor-Deposited Amphiphilic Polymers for Inhibiting Biofilm Formation

    Published Adv. Mater. Technol. · 2023 First author
    Z. Feng, Y. Cheng, A. Khlyustova, A. Wani, T. Franklin, J. D. Varner, A. L. Hook, R. Yang
    Paper

  8. Reduced Holey Graphene Oxide Membranes for Desalination with Improved Water Permeance

    Published ACS Appl. Mater. Interfaces · 2020
    X. Chen, Z. Feng, J. Gohil, C. M. Stafford, N. Dai, L. Huang, H. Lin
    Paper

Awards & Honors

  • ACS PMSE Emerging Professionals Scholar — 1 of 15 selected2026
  • Amyn S. Teja International Research Endowment Fund2025
  • National Renewable Energy Laboratory Computational Allocation Award2025
  • Center for Organic Photonics and Electronics Best Poster Award2024
  • Paul Scherrer Institute Beamtime Allocation Award2024
  • Student Polymer Network Poster Runner-up2023
  • Ph.D. Student Exemplary Achievement Award2022
More awards
  • College of Engineering Travel Award2024
  • Dean’s Achievement Award2019
  • Academic Excellence in Chemistry Award2019
  • North American Membrane Society Travel Award2019
  • School of Engineering and Applied Sciences Scholarship2019
  • Dean’s List2018–2019
  • Excellent Student Association Leader2017
  • Campus Tennis Runner-up2015

Professional Services

  • Student Leader, National Science Foundation DMREF (GT, NCSU, and NIST)2024–2026
  • Maintainer, Natalie Stingelin Group Website2024–2025
  • Member, SPIE Student Chapter2024–2025
  • Member, School of Chemical and Biomolecular Engineering Safety Council2022–2023
  • Student Chair, Student Association2016–2017

Education

Presentations & Conferences

ACS Fall 2026 — Chicago, IL, USA

PMSE Emerging Professionals Symposium • Invited Talk • Aug 26, 2026
Deciphering side-chain-functionalized polymer semiconductors: Insights on structure and thermal phase behavior from multiscale modeling
Symposium page →

17th International Conference on Organic Electronics (ICOE 2025) — Coimbra, Portugal

Poster Session • July 7, 2025
Unraveling the Influence of Side-Chain Design on Semiconducting Polymer Assembly: 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
6 more talks

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 →

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-holey graphene oxide (r-HGO) membranes with enhanced water permeance for water purification

Get in touch

Contact

Currently a founding engineer at a San Francisco startup — happy to compare notes with builders, founders, and people working on hard ML problems.

zf99@cornell.edu