134 citations · 437 across the 17 of their papers we have counts for
Showing 2024Show all
2 papers · 1 filter
physics.chem-ph2024★ 2 cited
The Bigger the Better? Accurate Molecular Potential Energy Surfaces from Minimalist Neural Networks
Silvan Käser, Debasish Koner, Markus Meuwly
Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, howe…
physics.chem-ph2024
Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces
Luis Itza Vazquez-Salazar, Silvan Käser, Markus Meuwly
Uncertainty quantification (UQ) to detect samples with large expected errors (outliers) is applied to reactive molecular potential energy surfaces (PESs). Three methods - Ensembles…