Guillaume Fraux
Research Software Engineer at EPFL
Lausanne, Vaud, Switzerland
Summary
👤
Senior🎓
Top SchoolGuillaume Fraux is a research software engineer and former postdoc at EPFL with 12 years’ experience at the intersection of physics, chemistry and computer science, specializing in molecular simulation and physics-informed machine learning for atomistic systems. He designs and implements high-performance libraries and data formats—such as Chemfiles, rascaline (Rust), and metatensor—that power reproducible workflows and cross-language interoperability across C/C++/Python/Rust/Julia ecosystems. His contributions span from low-level NetCDF and build-system fixes in LAMMPS and BinaryBuilder recipes to front-end improvements in the widely used 3Dmol.js visualizer, reflecting both scientific rigor and practical software craftsmanship. Based in Lausanne, he develops most work in public on GitHub, emphasizing testability, cross-platform builds, and performance on modern hardware—an unusual blend of theoretical research and production-grade engineering.
11 years of coding experience
4 years of employment as a software developer
Master's degree, Theoretical Chemistry, Master's degree, Theoretical Chemistry at Ecole normale supérieureClasse Préparatoire aux Grandes Écoles, Chemistry, Physics, Mathematics, Classe Préparatoire aux Grandes Écoles, Chemistry, Physics, Mathematics at Lycée Sainte-GenevièveDoctor of Philosophy - PhD, Theoretical Chemistry, Doctor of Philosophy - PhD, Theoretical Chemistry at Chimie ParisTech - PSL
French, English, Spanish
Github Skills (42)
dependency-management10
molecule10
simulation10
conda-forge10
javascript10
c-language10
molecular-simulation10
python10
django10
simulations10
testing10
lammps10
packaging10
bash10
cmake10
Programming languages (23)
Github contributions (5)
JuliaPackaging/Yggdrasil
Jan 2020 - Aug 2022
Collection of builder repositories for BinaryBuilder.jl
Role in this project:
Backend Developer
Backend DeveloperContributions:2 reviews, 7 commits, 8 PRs in 2 years 7 months
Contributions summary:Guillaume primarily contributed to building recipes for the BinaryBuilder.jl tool, focused on the Chemfiles library. Their work involved updating Chemfiles versions, modifying the build process with CMake, and integrating patches to address platform-specific issues (endianness). The user demonstrated expertise in cross-platform compilation and dependency management, ensuring compatibility across various operating systems.
repositoriesbinarybuildermonorepobuilderjulia
3dmol/3Dmol.js
Aug 2020 - Sep 2021
WebGL accelerated JavaScript molecular graphics library
Role in this project:Front-end Developer
Front-end DeveloperContributions:5 reviews, 15 commits, 9 PRs in 1 year
Contributions summary:Guillaume primarily contributed to the documentation and functionality of the 3Dmol.js library, with a focus on user interface elements and the viewing experience. They added documentation for features like fog and slab options, and for styling elements like opacity. Furthermore, the user implemented improvements to selection functionalities, including enabling more complex selections using "and," "or," and "within" operators. These changes improve the documentation and provide more advanced control over the visual rendering of molecular models.
webglpdb-filesgraphics-libraryjavascriptaccelerated
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