Yahya Saleh

Center for Free-Electron Laser Science and Universität Hamburg · Deparment of mathematics

We establish empirical risk minimization principles for active learning by deriving a family of upper bounds on the generalization error. Aligning with empirical observations, the bounds suggest that superior query algorithms can be obtained by combining both informativeness and representativeness query strategies, where the latter is assessed usin...

We investigate perturbations of orthonormal bases of $L^2$ via a composition operator $C_h$ induced by a mapping $h$. We provide a comprehensive characterization of the mapping $h$ required for the perturbed sequence to form an orthonormal or Riesz basis. Restricting our analysis to differentiable mappings, we reveal that all Riesz bases of the giv...

We present a new nonlinear variational framework for simultaneously computing ground and excited states of quantum systems. Our approach is based on approximating wavefunctions in the linear span of basis functions that are augmented and optimized \emph{via} composition with normalizing flows. The accuracy and efficiency of our approach are demonst...

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...

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...