Ruiyan Wang

rywang42 at stanford dot edu • https://rywang42.github.io/ • Stanford, CA 94305, USA


Education

Stanford University Stanford, CA, USA

PhD in Theoretical Chemistry (Sept 2023 – Present) Advisor: Professor Todd J. Martínez

  • GPA: 4.075
  • Coursework: computational chemistry basics (CHEM261), machine learning (CHEM263), statistical inference (STATS200), parallel computing (CME/EE213), linear dynamical systems (CME/EE263), convex optimization (CME/EE364a)

University of Cambridge, Trinity College Cambridge, UK

Class I, BA Degree (Hons 3 yrs), Natural Sciences Tripos (Chemistry) (Oct 2020 – June 2023)

  • Part II (year 3): Chemistry (ranked 2/111 in the cohort)
  • Part IB (year 2): Chemistry A, Chemistry B, Pharmacology (ranked 10/575 in the cohort)
  • Part IA (year 1): Maths B, Physics, Chemistry, Materials Science (ranked 10/627 in the cohort)
  • Elected to Junior (2021) and Senior (2022) Scholarship at Trinity College
  • Received the examination prize from Yusuf Hamied Department of Chemistry for three years


Research Experience

Stanford University, Martínez Group Stanford, CA, USA

Graduate Research Assistant (February 2024 – Present)

  • GPU-native CASSCF (TeraChem) — develop GPU-native density-fitting and tensor-hypercontraction algorithms for complete active space self-consistent field methods; designed and implemented density-fitting ERI construction and GPU kernels (McMurchie–Davidson integrals, 2/3-center routines).
  • Kernel engineering & performance — recast electron-repulsion-integral operations as BLAS-friendly tensor contractions; optimize GPU kernels, memory movement, and numerical bottlenecks using NVIDIA Nsight; experimented with TF32/FP16 emulation and precision-binning of integrals on AI-optimized tensor units.
  • Nanoreactor / AI + simulation integration — build automated Nanoreactor analysis workflows and benchmark density-functional methods against machine-learned potentials.
  • Software engineering & tooling — refactored and modularized TeraChem components (C/C++), maintained and upgraded the Nanoreactor codebase (Python), and added testing/CI-friendly interfaces.

Graduate Teaching Assistant (September 2023 – June 2024) General chemistry (CHEM31M, Fall 2023) and organic chemistry (CHEM33, Winter & Spring 2024)

Knowles Lab & Klenerman Lab, Yusuf Hamied Department of Chemistry Cambridge, UK

Summer Research Student (July 2023 – August 2023)

  • Developed image-processing, modeling, and visualization workflows for spatial patterns of tau aggregation (e.g., scikit-image, lmfit, streamlit)
  • Contributed to the publication: A Mathematical Model of Cellular Aggregation Predicts Patterns of Tau Accumulation in Neurodegenerative Disease. Advanced Science (2026)

Blouet Lab, Wellcome-MRC Institute of Metabolic Science Cambridge, UK

Summer Research Student, Amgen Scholar (June 2022 – Sept 2022)

  • Performed immunohistochemistry, cryosectioning, confocal microscopy, and image analysis (ImageJ) of neuronal nutrient sensing
  • Funded by the Amgen Foundation through the Amgen Scholars Program
  • Contributed to a publication in Cell Metabolism (2026)

Centre for Climate Repair at Cambridge Cambridge, UK

Summer Research Student (June 2021 – Sept 2021)

  • Evaluated greenhouse-gas-removal approaches and developed Excel/VBA tools for quantitative comparison
  • Funded by a Cambridge Engineering UROP


Selected Publications

  • 2026: Wang, R., Wang, Y., Lu, L., Hait, D., & Martínez, T. J. “Complete Active Space Self-Consistent Field with GPU-Accelerated Density Fitting.” J. Chem. Theory Comput. 22, 3398–3414.
  • In preparation: Two first-author manuscripts on tensor hypercontraction and Cholesky grid pruning for large-scale CASSCF.


Presentations

International Congress of Quantum Chemistry (ICQC) (2026)

American Conference on Theoretical Chemistry (ACTC) Chapel Hill, NC (June 2024)

West Coast Theoretical Chemistry (WCTC) Merced, CA (May 2024)

More efficient ab initio methods: GPU-accelerated density fitting and functionals support from libxc DFT functional library

Amgen Scholar Annual Symposium (European) Cambridge, UK (Sept 2022)

Characterisation of the role Cav3.1 T-type calcium channel in leucine sensing in the mediobasal hypothalamus with immunofluorescence


Honors & Additional Distinctions

Research funding: Trinity College Summer Studentship (2023); Amgen Scholar (2022); Cambridge Engineering UROP (2021)

Academic honors: Trinity College Senior Scholarship (2022), Junior Scholarship (2021), and Yusuf Hamied Department of Chemistry examination prizes (2021–2023)

Scientific illustration: Original watercolor illustrations selected for four published scientific journal covers


Skills

Programming: Python, C/C++, CUDA, Julia; MATLAB, MySQL, HTML, CSS

Scientific computing: GPU programming, numerical linear algebra, profiling, software testing, CI; TeraChem, Q-Chem, PySCF, Psi4, Gaussian

Imaging and design: ImageJ, Krita, Adobe Photoshop, Illustrator, InDesign, Blender, Figma

Natural languages: Chinese Mandarin (Native), English (Fluent), French (Basic)

Interests and Hobbies: Painting, 3D Modelling, Calligraphy, Photography, Reading