17th International Conference on Organic Electronics (ICOE 2025) — Coimbra, Portugal
Unraveling the Influence of Side-Chain Design on Semiconducting Polymer Assembly: Insights from Multiscale Modeling
Conference page →
Zhihao Feng
Founding Engineer in San Francisco · Physics-informed ML & simulation, from research to systems
I build physics-grounded ML and multiscale simulation — from DFT to coarse-grained MD — and turn it into working systems. I recently joined a San Francisco startup as a founding engineer. Before that, a Georgia Tech Ph.D.: an ML closure for polymer theory (SANS-validated, >90% benchmark wins) and force-field tooling that cut binding-energy error 46%.
ACS PMSE Emerging Professionals Scholar 2026 — 1 of 15 selected
Physics-informed ML
Multiscale Simulation
Force-Field Tooling
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
- Co-first-author paper published in ACS Nano: programming intraparticle ordering in organic photocatalyst nanoparticles.
- Joined a San Francisco startup as a Founding Engineer.
- Named an ACS PMSE Emerging Professionals Scholar — 1 of 15 selected.
- Co-first-author paper published in Materials Horizons: redefining molecular design and exciton dynamics in single-component organic photocatalysts.
Publications
Google Scholar →-
Programming Intraparticle Ordering in Y6-Derived Organic Photocatalyst Nanoparticles for Efficient Solar Hydrogen Evolution
-
Redefining Molecular Design and Exciton Dynamics in Single-Component Organic Photocatalysts for Efficient Solar-to-Hydrogen Conversion
-
Synthesis and properties of colored waterborne polyurethanes containing a uracil azo moiety: Experimental and computational study
-
Revealing the Crystallization Pathways of Mixed‐Halide Low‐Dimensional Perovskites: A First Step Toward Solar Cell Applications
-
A Machine Learning Closure for Polymer Integral Equation Theory
-
Virtual High-Throughput Screening of Vapor-Deposited Amphiphilic Polymers for Inhibiting Biofilm Formation
-
Reduced Holey Graphene Oxide Membranes for Desalination with Improved Water Permeance
Awards & Honors
- ACS PMSE Emerging Professionals Scholar — 1 of 15 selected2026
- Amyn S. Teja International Research Endowment Fund2025
- National Renewable Energy Laboratory Allocation Awardee2025
- Center for Organic Photonics and Electronics Best Poster Award2024
- Paul Scherrer Institute Proposal Awardee2024
- 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 Award2019
- North American Membrane Society Travel Award2019
- School of Engineering and Applied Sciences Scholarship2019
- Excellent Student Association Leader2017
- Dean’s List2018–2019
- 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
-
Ph.D. Chemical Engineering • Minor: Data Science for the Chemical IndustryGeorgia Institute of Technology; Advisors: Seung Soon Jang & Natalie Stingelin -
M.S. Chemical Engineering • Focus: Machine LearningCornell University; Advisors: Rong Yang & Jeffrey D. Varner -
B.S. / B.A. Chemical Engineering & Chemistry (Summa Cum Laude)University at Buffalo, SUNY; Advisor: Haiqing Lin
Presentations & Conferences
ACS Fall 2024 — Denver, CO, USA
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
Investigating the effect of sidechains on self-assembly of semiconducting polymer using a multiscale modeling approach
APS March Meeting 2024 — Minneapolis, MN, USA
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
Development of a machine learning-based closure relation for polymer integral equation theory
APS March Meeting 2023 — Las Vegas, NV, USA
Development of a machine learning-based closure relation for polymer integral equation theory
Abstract →
AIChE Annual Meeting 2021 — Boston, MA, USA
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
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.
zfeng77@gatech.edu