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» Nonparametric clustering using quantum mechanics
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ICPR
2008
IEEE
14 years 6 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»
13 years 3 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»
13 years 5 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»
13 years 5 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. ...