Yahya Saleh

Center for Free-Electron Laser Science

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 of approximation methods are well-posed and convergent, by provable approximation orders. On the down side, however, these methods often suffer from the curse of dimension...

Several pool-based active learning (AL) algorithms were employed to model potential-energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical and empirical results suggest that superior strategies can be obtained by sampling molecular structures corresponding to large uncertainties in their predictions while at...

Several pool-based active learning algorithms were employed to model potential energy surfaces (PESs) with a minimum number of electronic structure calculations. Among these algorithms, the class of uncertainty-based algorithms are popular. Their key principle is to query molecular structures corresponding to high uncertainties in their predictions...