Optimized parametrization

Computerized Optimized Parametric Analysis of Chemical Toxicity... 

MultiCASE) (Dearden et al., 1997 Klopman and Rosenkranz, 1994). A further system is Computerized Optimized Parametric Analysis of Chemical Toxicity (COMPACT) (Lewis et al., 1994). The latter analyses the ability of a molecule to fit into the active site of the CYP1A1 isozyme of cytochrome P450 (CYP) (and some other CYP isozymes), by modeling molecular shape (planarity or area/depth) and chemical reactivity (covalent bond formation). The use of COMPACT is limited to molecules that are activated by these CYP enzymes. 

Table 8.2 The Optimal Parametric Physical Requirements Higher productivity (higher MRR) Setting for Linear MicroChannel Optimal Combination 110 g/1, 10 V, 25 kHz, 45%, 31.25 pm/s...

Fechtel, S.A. and Meyer, H. 1994. Optimal parametric feedforward estimation of frequency-selective fading radio channels. IEEE Trans. Commun. 42(2) 1639-1650. 

For truncated expansions of U the optimal parametrization behaves significantly better than all other choices for the coefficients flj., as is clearly demonstrated by the deviations of U from unitarity presented in Table 11.2. Truncation of any power series applied in decoupling transformations necessarily requires that the operator norm of W is smaller than unity to guarantee convergence, since otherwise the higher-order terms in W would dominate the expansion. This implies that an even better performance of the optimum unitary parametrization as compared to all other choices for the coefficients is gained than the data in Table 11.2 suggest. 

An alternative strategy was to develop methods wherein the two-electron integrals are parameterized to reproduce experimental heats of formation. As such, these are semi-empirical molecular orbital methods—they make use of experimental data. Beginning first with modified INDO (MINDO/1, MlNDO/2, and MINDO/3, early methods that are now little used), the methodological development moved on to modified neglect of diatomic differential overlap (MNDO). A second MNDO parameterization was created by Dewar and termed Austin method 1 (AMI), and finally, an "optimized" parametrization termed PM3 (for MNDO, parametric method 3) was formulated. These methods include very efficient and fairly accurate geometry optimization. The results they produce are in many respects comparable to low-level ab initio calculations (such as HF and STO-3G), but the calculations are much less expensive. 

Gosavi, A. 2003. Simulation-Based Optimization Parametric Optimization Techniques and Reinforcement Learning, Springer London. 

La sensibilite aux defauts et autres parametres de controle peut etre amelioree par le choix optimal de la sonde. II apparait, apres etudes des differents types de sondes (ferritiques, acier doux, isolant) avec des geometries differentes (plate, conique,. ..), necessaires de souligner que le succes d une recherche de faisabilite depend en grande partie de la bonne definition des capteurs de mesure, de telle sorte que ceux-ci soient adaptes au probleme considere. 

Whereas there is extensive Hterature on design methods for azeotropic and extractive distillation, much less has been pubUshed on operabiUty and control. It is, however, widely recognized that azeotropic distillation columns are difficult to operate and control because these columns exhibit complex dynamic behavior and parametric sensitivity (2—11). In contrast, extractive distillations do not exhibit such complex behavior and even highly optimized columns are no more difficult to control than ordinary distillation columns producing high purity products (12). 

Zecchin AC, Simpson AR, Maier HR, Nixon JB (2005) Parametric study for an ant algorithm applied to water distribution system optimization, IEEE Trans. Evol Comput 9 175-190... 

There are two approaches for strueture optimization de-sign> parametric optimization and topology optimization. The parametric optimization aims at attaining the best set of geometric or structural parameters defining the configura-... 

The COMPACT (computer-optimized molecular parametric analysis of chemical toxicity) procedure, developed by Lewis and co-workers [92], uses a form of discriminant analysis based on two descriptors, namely, molecular planarity and electronic activation energy (the difference between the energies of the highest occupied and lowest unoccupied molecular orbitals), which predict the potential of a compound to act as a substrate for one of the cytochromes P450. Lewis et al. [93] found 64% correct predictions for 100 compounds tested by the NTP for mutagenicity. 

The minimization of this functional presents a problem which for many component mixtures can be quite timeconsuming if the truly optimal form of the interface and free energy is to be found. One may use an iterative method of solution much like the famous scheme used to solve for the Hartree-Fock wave function in electronic structure calculations [4]. An alternative, much to be preferred when sufficiently accurate, is to use a simple parametrized form for the particle densities through the interface and then determine the optimal values of these parameters. The simplest possible scheme is, of course, to take the profile to be a step function. 

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