Chenru Duan

Ph.D. Candidate

Chemistry, Chemical Engineering





25 Ames Street
Cambridge, MA, 02142

About Me

Hello! My name is Chenru Duan and I hold a Bachelor's Degree in Physics at Zhejiang University and I am currently a Ph.D. candidate of Chemistry at MIT.

My current research interest is integrating machine learning models in quantum chemistry calculations to achieve autonomous workflow for computational high throughput screening. This workflow has been demonstrated to accelerate the chemical discovery of functional materials and molecules, such as redox couples in redox flow batteries, catalysts for methane-to-methanol conversion, and transition metal chromophores


Back in my undergrad, I worked on problems in condensed matter physics, specifically quantum dynamics for open quantum systems. I improved the numerical feasibility of applying hierarchical equation of motion on low-temperature spin-boson model and investigated the quantum phase transition and novel heat transport properties therein.

In my spare time, I enjoy playing basketball and electronic games, watching Japanese and Chinese anime, and hiking.

Honors and Awards

2022                   Excellence Award for Graduate Student, ACS Chemical Computing Group

                           MolSSI Software Fellow ($50,000 to support molecular science software development in MolSSI)

2021                   Best Poster Award, International Symposium on Machine Learning in Quantum Chemistry

                           Gold Award, MRS Graduate Student Award

                           Graduate Student Award, AIChE’s Computational Molecular Science and Engineering Forum


Ph.D. in Chemistry, MIT, Cambridge, MA

Doctoral advisor: Prof. Heather J. Kulik, GPA: 4.8/5.0, H-index: 14, Citations: 694                                  2017 - expected Nov. 2022


B.S. in Physics, Chu KoChen Honors college, Zhejiang University, Hangzhou, China

Honored degree, GPA: 3.92/4.00 (Overall), 3.95/4.00 (Major)                                                                                          2013 - 2017

Research Experience and Skills

Sept. 2017 - Present

July 2017 - Sept. 2017

July 2015 - June 2017

Department of Chemistry, MIT, Cambridge, MA

Graduate Research Assistant; Advisor: Prof. Heather J. Kulik

  • Developed the first set of machine learning classifiers that monitor quantum chemistry calculations on the fly in computational high throughput screening, saving more than half of the computational resources and time that would have beed wasted on failed calculations

  • Developed the first semi-supervised learning classifier to identify strong static correlation in materials, achieving state-of-the-art for this classification task

  • Integrated transfer learning and uncertainty quantification in computational high throughput screening, reducing the error of machine learning accelerated chemical discovery to 1 kcal/mol chemical accuracy

  • Discovered functional materials with multi-objective active learning, such as redox couples in redox flow battery, single-site catalysts for methane-to-methanol conversion, and robust transition metal chromophores

  • Developed proficiency with programming languages (Python and C), high performance computing, machine learning packages (Pytorch, Tensorflow, and PyG), quantum chemistry packages (TeraChem, Psi4, ORCA, and QChem) and software for working efficiency (Jupyter, Plotly, Docker, Colab, etc.)

  • Published over 20 papers in peer-reviewed journals (ten first-authored); Received five prestigious awards from five international professional associations; Gave 13 formal presentations at conferences (three invited)

SMART, National university of Singapore, Singapore

Research Engineer; Advisor: Prof. Jianshu Cao

  • Uncovered novel heat transport behaviors in non-commutative quantum heat engine with heat-flux extended hierarchical equation of motion

  • Developed proficiency with Fortran, Matplotlib, and LaTex

  • Published two papers in peer-reviewed journals (one first authored) and gave two departmental presentations

Department of Physics, Zhejiang University, Hangzhou, China

Undergraduate Research Assistant; Advisor: Prof. Jianlan Wu

  • Enabled numerical-exact calculations of open quantum dynamics via extending the domain of applicability of hierarchical equation of motion, and  studied the quantum phase transition of the spin-boson model

  • Developed proficiency with Matlab, Mathematica, and OriginLab

  • Published three papers in peer-reviewed journals (two first authored) and defended one bachelor thesis