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Boosting methods

Miron, R.A., Fichthorn, K.A. Accelerated molecular dynamics with the bond-boost method. J. Chem. Phys. 2003, 119(12), 6210-6. [Pg.98]

Similar in spirit is the method of conformational flooding, which is used to study and to predict large-scale conformational motions in maaomolecular systems on a microsecond timescale. In this approach, the bias (flooding) potential can be applied to one intramolecular energy term only (e.g., torsional terms) so as not to destroy solvent stmcture around the maciomolecule. The bias potential dynamics, the bond-boost method, and the state-bridging bond-boost method are also variants of Voter s hyperdynamics. [Pg.451]

Similarly to other adaptive boosting methods, each of the training pairs (jri,yi),.., (JCp,yp) is in the first iteration of AdaBoost.R2 used exactly once. This corresponds to resampling them according to the uniform probability distribution Pi with Pi(Xk,yi) = p for k =... [Pg.139]

The main difficulty, therefore, lies in the construction of a suitable and cheap bias potential. Fichthorn et al. [44] developed a so-called bond-boost method, in which the boost potential is derived from the concept of bond breaking events in a solid. Thus, the boost potential in this approach is a function of all nearest-neighbor bond lengths associated with the atoms of interest. Using this technique, these authors studied the diffusion of Cu adatoms, dimers and vacancies on a Cu(OOl) surface [44]. In these simulations, average boost factors in the range lO -lO were obtained in the temperature range 230-600 K. [Pg.268]

EichthOTn KA, Miron RA, Wang YS, Tiwary Y (2009) Accelerated molecular dynamics simulation of thin-film growth with the bond-boost method. J Phys Condens Matter 21(8) 084212... [Pg.276]

Svetnik et al. performed a large-scale evaluation of the stochastic gradient boosting method (SGB), which implements a jury of classification and... [Pg.373]

The study of metastable ions concerns substances that have been ionized by electrons and have undergone fragmentation. The stable molecular ions that are formed by soft ionization methods (chemical ionization. Cl field ionization, FI) need a boost of extra energy to make them fragment, but in such cases other methods of investigation than linked scanning are generally used. [Pg.237]

The seleetion of the eontrol IC is very important. If the wrong ehoiee is made, it eould result in supply instability and waste valuable time. The designer should understand the subtle differenee between the various forms of eontrol. In general, forward-mode topologies usually have voltage-mode eontrollers, and boost-mode topologies usually have eurrent-mode eontrol. This is not a roek-solid rule sinee every method of eontrol ean be used for every topology, with mixed results. [Pg.72]

Another form current-mode control is called hysteretic current-mode control. Here both the peak and the valley currents are controlled. This is obviously better for continuous-mode forward for boost converters. It is somewhat complicated to set-up, but it does offer very fast response times. It is not a very common method of control and its frequency varies. [Pg.74]

The method performed above with the plaeement of the poles and zeroes will yield a minimum value for the exeess phase of 45 degrees, whieh is satisfaetory. If other pole and zero loeations are attempted, then loeate the maximum phase lag point of the L-C filter at the geometrie mean frequency between/ez2 and/epi. This will guarantee the best phase performance. The amount of phase boost of the compensation design will be... [Pg.219]

AFS instruments are mainly used to detect the vapour-forming elements, such as those that form hydrides (As, Bi, Ge, Pb, Se, Sb, Sn and Te). AFS is less prone to spectral interferences than either AES or A AS. Detection limits in AFS are low, especially for elements with high excitation energies, such as Cd, Zn, As, Pb, Se and Tl. In recent years, the use of AFS has been boosted by the production of specialist equipment that is capable of determining individual analytes at very low concentrations (at the ng L-1 level). The analytes have tended to be introduced in a gaseous form. AFS methods and instrumentation have been reviewed [214-216], see also ref. [17]. [Pg.625]

The synthesis of mononuclear molecular complexes, in which a single ion is wrapped by a shell of organic ligands, provides an alternative method for creating arrays of nearly isolated lanthanide spin qubits. The study of these materials was boosted by Ishikawa and coworkers [94] discovery of magnetic hysteresis in... [Pg.199]

To quickly screen antibodies under consideration for use, an indirect method would be fine. However, once a reagent has been shown to be promising, a more powerful PAP or ABC system should be used to decrease potential background problems and boost sensitivity. [Pg.189]


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See also in sourсe #XX -- [ Pg.75 ]




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