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Shunyang Wang

Machine Learning and Computational Chemistry Scientist

Genentech

👋 Hi, there! I’m Shunyang, a computational scientist at Genentech.

Check out my resumé and portfolio below

Recent Posts

Jun 7, 2026 Lab Automation Lab Automation Learnings

How to Automate the Last Mile in the Lab

Lessons from finding real laboratory bottlenecks, working closely with scientists, and automating toward the big picture in small steps.

May 25, 2026 AI and Coding Learnings

A Chemist's Notes on Agentic Coding using Claude

Six weeks of adopting agentic coding as a computational chemist — from skeptic to 12× weekly output, with numbers, unlocks, and lessons for scientists starting today.

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Dissertation: Theoretical and experimental explorations on compound identification in metabolomics

Chapter 1-4 describes computational studies, using molecular dynamics, on in-silico mass spectra of small molecules generation. Chapter 5 provides another routine from experimental side to help unknown metabolites identification with methane chemical ionization and quadrupole-time of flight mass spectrometry.

Gas chromatography with methane chemical ionization and quadrupole-time of flight mass spectrometry obtains molecular ion species to automatically assign elemental formulas

We tested methane chemical ionization on 367 trimethylsilylated (TMS) derivatized metabolites using quadrupole time-of-flight detector (QTOF). We developed an algorithm to automatically detect molecular ion species and tested SIRIUS software on how accurate the determination of molecular formulas.

Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics

We provide an algorithm that introduces excited states into the molecular dynamics prediction of the 70 eV electron ionization mass spectra. We recommend adding excited-state calculations for predicting the electron ionization mass spectra of small molecules in metabolomics.

Quantum Chemical Prediction of Electron Ionization Mass Spectra of Trimethylsilylated Metabolites

We chose 816 trimethylsilyl derivatives of organic acids, alcohols, amides, amines, and thiols to compare in silico-generated spectra against the experimental EI mass spectra from the NIST17 library, suggesting that QCEIMS methods can be extended to compounds that are not present in experimental databases.

Quantum Chemistry Calculations for Metabolomics

We expect this review will inspire researchers in the field of small-molecule identification to accelerate adoption of in silico methods for generation of reference libraries and to add quantum chemistry calculations as another tool at their disposal to characterize complex samples.

Predicting in silico electron ionization mass spectra using quantum chemistry

We test quantum chemistry methods to generate in silico EI mass spectra by combining molecular dynamics with statistical methods.