Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
FMRI time course processing is traditionally performed using linear regression followed by statistical hypothesis testing. While this analysis method is robust against noise, it relies strongly on the signal model. In this paper, we propose a non-parametri ...
FMRI time course processing is traditionally performed using linear regression followed by statistical hypothesis testing. While this analysis method is robust against noise, it relies strongly on the signal model. In this paper, we propose a non-parametri ...
Spie-Int Soc Optical Engineering, Po Box 10, Bellingham, Wa 98227-0010 Usa2007
A new connectionist model for the solution of piecewise lin- ear regression problems is introduced; it is able to reconstruct both con- tinuous and non continuous real valued mappings starting from a finite set of possibly noisy samples. The approximating ...
A regression problem amounts to the reconstruction of a multi-dimensional hypersurface from a finite number of noisy samples. In modern engineering regression algorithms play a fundamental role due to their capability of inferring mathematical models of ph ...
The purpose of this paper is to illustrate a method which can be used to select relevant input variables for non-linear regression. The proposed method is an extension to the concept of SOM such that the linear correlation coefficient is computed over a wh ...
Neutral and anionic Cu-n clusters (Cu-2, Cu-3, Cu-6 and Cu-7(-)) are studied within density functional theory via (a) the local-density approximation (LDA) and (b) the generalized-gradient approximation (GGA) of Perdew and Wang (GGA-PW) for exchange and co ...
The experimental electron density obtained from a multipole refinement of the synchrotron X-ray data for the title complex, together with theoretical ab initio calculations of the electron density at the molecular geometry obtained from neutron diffraction ...
Deals with the problem of worst-case parameter estimation in the presence of bounded uncertainties in a linear regression model. The problem has been formulated and solved in Chandrasekaran et al. (1997). It distinguishes itself from other estimation schem ...
The reactivity of phenolic compounds can be drastically affected by the electronic nature of substituents and by their positions in the aromatic ring. In this work, structure effect on the photoreactivity via TiO2 catalysis is studied using several substit ...
Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to des ...
