# Renke Huang

> CompChem Software Engineer@SES; PhD in Quantum Chemistry/Quantum Computing

Location: New York, New York, United States
Profile: https://flows.cv/renke

- A quantum chemist by training, PhD alumnus of https://evangelistalab.org.
- Ex-scientific developer at Schrodinger, contributed to Schrödinger’s suites for computer-aided drug discovery and drug formulation design; software products I've worked on: Crystal Structure Prediction (main contributor that wrote the first end-to-end production-ready CSP workflow), wrote many major features for FEP+, Absolute-binding FEP, FEP Solubility, FEP residue scanning.
- Worked on digital quantum simulation of molecules during my doctoral research, developed several resource-efficient quantum algorithms for simulating strong-correlated chemical systems on quantum computers; implemented and tested many sophisticated quantum algorithms from literature, wrote and optimized workflows to run simulations on superconducting quantum devices, and performed data analysis and visualization.

## Work Experience
### Computational Chemistry Software Engineer @ SES AI
Jan 2025 – Present

### Scientific Software Developer (Postdoctoral Fellow) @ Schrödinger
Jan 2023 – Jan 2025 | New York City Metropolitan Area
Scientific developer postdoc in Desmond Team, developing workflows for computer-aided drug discovery and drug development:
- Main contributor of Crystal Structure Prediction (CSP) product: developed the first end-to-end massively distributed CSP workflow pipelines using Apache Beam infrastructure, contributed to many challenging parts of the code base, refactored prototype CSP code into well-documented, tested and reusable production-ready modules, profiled and optimized workflow performance to improve its accuracy and efficiency.
- Served as engineering subject matter expert for CSP software, translating complex feature requests into actionable JIRA tickets. Efficiently resolved technical issues under tight production deadlines while providing innovative solutions that improved system performance and challenged existing standards.
- Contributed new features, optimized performance, improved test coverage and speed (unit tests, system tests, integration tests) for FEP+, Absolute-binding FEP, FEP Solubility, FEP residue scan workflows.

### Graduate Research Fellow @ Emory University
Jan 2018 – Jan 2023 | Atlanta, Georgia, United States
Contributed to two open-source C++/python libraries for scientific computations in quantum chemistry: Qforte (quantum computing for quantum chemistry), Forte (Psi4 plugin program for multireference quantum chemical methods for molecules, as published in J. Chem. Phys. 2024):
- Implemented and benchmarked state-of-art quantum algorithms for digital quantum chemical simulation (including VQE, ADAPT-VQE, QITE, phase estimation) in Python.
- Collaborated in the development and optimization of C++ backend for efficient emulations of quantum circuits using OpenMP pragma directives. Developed Python bindings for C++ codes using pybind11, enabling efficient computations using numerically-expensive quantum chemical methods.
- Managed version control of project codebases on GitHub, wrote detailed documentation and user-friendly Jupyter-notebook tutorials for the libraries' APIs.

### Graduate Teaching Assistant @ Emory University
Jan 2022 – Jan 2022 | Atlanta, Georgia, United States
Teaching assistant for undergraduate "Quantum Chemistry Lab": 
1) Co-designed and implemented computational labs; 
2) Delivered lectures on scientific programming using Python; 
3) Mentored students on lab assignments, supported grading and record-keeping.

### Graduate Teaching Assistant @ Emory University
Jan 2018 – Jan 2019 | Atlanta, Georgia, United States
Teaching assistant for undergraduate "Physical Chemistry I - Quantum Chemistry" and "Physical Chemistry Lab"

### Research Assistant @ South University of Science and Technology of China
Jan 2017 – Jan 2018 | Shenzhen, Guangdong, China
Computational Studies on Organometallic catalysis, Asymmetric Organocatalysis:
1. Investigated the reaction mechanism of bi-nickel catalyzed nitrogen-nitrogen coupling: (i). Performed extensive saddle point (transition state) optimization in density functional theory (DFT) using Gaussian to produce geometries and frequencies with reasonable quality; (ii). Improved accuracy of the predicted reaction barriers by applying DLPNO-CCSD(T) method in ORCA to correct electronic energy of all stationary points. 2. Studied regio-selectivity and enantio-selectivity in cobalt-catalyzed 1,6-Addition reaction of Triisopropylsilyl-acetylene: (i). Performed transition-state (TS) search with the Nudged Elastic Band with TS optimization (NEB-TS) method in ORCA; (ii). Conducted Intrinsic Reaction Coordinate (IRC) scans from transition state geometries to identify and analyze intermediate stationary points, enabling better understanding of the full reaction energetics.
3. Applied time-dependent DFT (TD-DFT) to predict Electronic Circular Dichroism (ECD) spectra to enable characterization of conformational enantiomers and assessment of enantio-selectivity in the final product.


## Education
### Doctor of Philosophy - PhD in Theoretical Chemistry, Quantum Computing for Quantum Chemistry
Emory University
Jan 2018 – Jan 2023

### Bachelor of Science - BS in Chemistry
Southern University of Science and Technology
Jan 2014 – Jan 2018


## Contact & Social
- LinkedIn: https://linkedin.com/in/renke-huang-a88b9715b
- Website: https://renkehuang.github.io

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Source: https://flows.cv/renke
JSON Resume: https://flows.cv/renke/resume.json
Last updated: 2026-04-01