922 citations · 3.5k across the 16 of their papers we have counts for
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Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning
Marcel F. Langer, Alex Goeßmann, Matthias Rupp
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise…
Understanding Kernel Ridge Regression: Common behaviors from simple functions to density functionals
Kevin Vu, John Snyder, Li Li +5
Accurate approximations to density functionals have recently been obtained via machine learning (ML). By applying ML to a simple function of one variable without any random samplin…
Finding Density Functionals with Machine Learning
John C. Snyder, Matthias Rupp, Katja Hansen +2
Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on…