jwa7
PhD candidate @lab-cosmo, EPFL in ML for atomistic simulations. Currently machine learning real-space densities of electronic states.
Lab COSMO, EPFLLausanne
Pinned Repositories
abFlow
A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.
ExpressYeaself
An open source predictive model of protein expression in yeast, written in Python.
jwa7
ppchem
Example repository as a teaching aid for class "CH-200: Practical Programming in Chemistry" at EPFL.
practical-programming-in-chemistry-exercises
practical-programming-in-chemistry-milestones
quantum_HEOM
A tool to model the bath relaxation dynamics of open quantum systems by Lindblad and Hierarchical Equations of Motion (HEOM) approaches.
rholearn
Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy
rascaline
Computing representations for atomistic machine learning
metatensor
Self-describing sparse tensor data format for atomistic machine learning and beyond
jwa7's Repositories
jwa7/quantum_HEOM
A tool to model the bath relaxation dynamics of open quantum systems by Lindblad and Hierarchical Equations of Motion (HEOM) approaches.
jwa7/abFlow
A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.
jwa7/ExpressYeaself
An open source predictive model of protein expression in yeast, written in Python.
jwa7/jwa7
jwa7/ppchem
Example repository as a teaching aid for class "CH-200: Practical Programming in Chemistry" at EPFL.
jwa7/practical-programming-in-chemistry-exercises
jwa7/practical-programming-in-chemistry-milestones
jwa7/SPEEDCOM
Spectra prediction software and GUI for anyone to use.
jwa7/scikit-matter
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities