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Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...
Additive models are regression methods which model the response variable as the sum of univariate transfer functions of the input variables. Key benefits of additive models are their accuracy and interpretability on many real-world tasks. Additive models a ...
Institute of Electrical and Electronics Engineers2016
We study generalization properties of distributed algorithms in the setting of nonparametric regression over a reproducing kernel Hilbert space (RKHS). We investigate distributed stochastic gradient methods (SGM), with mini-batches and multi-passes over th ...
A data-driven reduced basis (RB) method for parametrized time-dependent problems is proposed. This method requires the offline preparation of a database comprising the time history of the full-order solutions at parameter locations. Based on the full-order ...
Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...
In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...
Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wave function or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in ...
This study aims towards an improved estimation of annual heat demand of the building stock for an entire region. This requires the holistic representation of aspects influencing the heat demand of buildings, namely their geometry, fabric, users and surroun ...
We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a str ...
Water temperature is a hydrological factor which affects the habitat suitability of many aquatic (fish) species, and is therefore of great concern in the actual context of climate change. Two types of models are currently used to simulate stream temperatur ...
