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» Nonparametric clustering using quantum mechanics
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ICPR
2008
IEEE
15 years 10 months ago
Kernel bandwidth estimation in methods based on probability density function modelling
In kernel density estimation methods, an approximation of the data probability density function is achieved by locating a kernel function at each data location. The smoothness of ...
Adrian G. Bors, Nikolaos Nasios
TSP
2008
167views more  TSP 2008»
14 years 8 months ago
Multi-Task Learning for Analyzing and Sorting Large Databases of Sequential Data
A new hierarchical nonparametric Bayesian framework is proposed for the problem of multi-task learning (MTL) with sequential data. The models for multiple tasks, each characterize...
Kai Ni, John William Paisley, Lawrence Carin, Davi...
IJHPCA
2008
131views more  IJHPCA 2008»
14 years 9 months ago
De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers
We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and ...
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, ...
JCC
2007
79views more  JCC 2007»
14 years 9 months ago
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...
H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. ...