kernel-ridge-regression topic

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with so...

elcorto

Amons-based quantum machine learning for quantum chemistry

binghuang2018

Self-Distillation with weighted ground-truth targets; ResNet and Kernel Ridge Regression

Kennethborup

AI-enhanced computational chemistry

dralgroup