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cond-mat.dis-nn2023
Feature Selection for High-Dimensional Neural Network Potentials with the Adaptive Group Lasso
Johannes Sandberg, Thomas Voigtmann, Emilie Devijver +1
Neural network potentials are a powerful tool for atomistic simulations, allowing to accurately reproduce \textit{ab initio} potential energy surfaces with computational performanc…
cond-mat.other2023
An Artificial Neural Network-based Density Functional Approach for Adiabatic Energy Differences in Transition Metal Complexes
Joao Paulo Almeida de Mendonca, Lorenzo A. Mariano, Emilie Devijver +2
During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the predicti…