9 citations · 9 across the 3 of their papers we have counts for
4 papers
Computing excited states of molecules using normalizing flows
Yahya Saleh, Álvaro Fernández Corral, Emil Vogt +3
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describin…
Augmenting Basis Sets by Normalizing Flows
Yahya Saleh, Armin Iske, Andrey Yachmenev +1
Approximating functions by a linear span of truncated basis sets is a standard procedure for the numerical solution of differential and integral equations. Commonly used concepts o…
Dimensionality Reduction and Wasserstein Stability for Kernel Regression
Stephan Eckstein, Armin Iske, Mathias Trabs
In a high-dimensional regression framework, we study consequences of the naive two-step procedure where first the dimension of the input variables is reduced and second, the reduce…
Active learning of potential-energy surfaces of weakly-bound complexes with regression-tree ensembles
Yahya Saleh, Vishnu Sanjay, Armin Iske +2
Several pool-based active learning algorithms (AL) were employed to model potential energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical a…