2 papers
physics.chem-ph2023
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…
physics.chem-ph2021
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…