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1.
Phys Rev Lett ; 112(14): 143401, 2014 Apr 11.
Article in English | MEDLINE | ID: mdl-24765958

ABSTRACT

The effective moment of inertia of a CO impurity molecule in 4HeN and p-(H2)N solvent clusters initially increases with N but then commences a nonclassical decrease at N=4 (4He) or N=6 (p-H2). This suggests molecule-solvent decoupling and a transition to microscopic superfluidity. However, the quantum decoupling mechanism has not been elucidated. To understand the decoupling mechanism, a one-dimensional model is introduced in which the 4He atoms are confined to a ring. This model captures the physics and shows that decoupling happens primarily because of bosonic solvent-solvent repulsion. Quantum Monte Carlo and basis set calculations suggest that the system can be modeled as a stirred Tonks-Girardeau gas. This allows the N-particle time-dependent Schrödinger equation to be solved directly. Computations of the integrated particle current reveal a threshold for stirring and current generation, indicative of superfluidity.


Subject(s)
Helium/chemistry , Models, Theoretical , Monte Carlo Method , Quantum Theory
2.
Comb Chem High Throughput Screen ; 12(5): 514-9, 2009 Jun.
Article in English | MEDLINE | ID: mdl-19519331

ABSTRACT

Feature selection is an important challenge in many classification problems, especially if the number of features greatly exceeds the number of examples available. We have developed a procedure--GenForest--which controls feature selection in random forests of decision trees by using a genetic algorithm. This approach was tested through our entry into the Comparative Evaluation of Prediction Algorithms 2006 (CoEPrA) competition (accessible online at: http://www.coepra.org). CoEPrA was a modeling competition organized to provide an objective testing for various classification and regression algorithms via the process of blind prediction. In the competition GenForest ranked 10/23, 5/16 and 9/16 on CoEPrA classification problems 1, 3 and 4, respectively, which involved the classification of type I MHC nonapeptides i.e. peptides containing nine amino acids. These problems each involved the classification of different sets of nonapeptides. Associated with each amino acid was a set of 643 features for a total of 5787 features per peptide. The method, its application to the CoEPrA datasets, and its performance in the competition are described.


Subject(s)
Algorithms , Decision Trees , Genes, MHC Class I , Histocompatibility Antigens Class I/genetics , Peptides/chemistry , Amino Acids/chemistry , Amino Acids/immunology , Humans
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