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201.
202.
Rational drug design involves finding solutions to large combinatorial problems for which an exhaustive search is impractical. Genetic algorithms provide a novel tool for the investigation of such problems. These are a class of algorithms that mimic some of the major characteristics of Darwinian evolution. LEA has been designed in order to conceive novel small organic molecules which satisfy quantitative structure-activity relationship based rules (fitness). The fitness consists of a sum of constraints that are range properties. The algorithm takes an initial set of fragments and iteratively improves them by means of crossover and mutation operators that are related to those involved in Darwinian evolution. The basis of the algorithm, its implementation and parameterization, are described together with an application in de novo molecular design of new retinoids. The results may be promising for chemical synthesis and show that this tool may find extensive applications in de novo drug design projects. 相似文献
203.
Laura Masgrau Àngels González-Lafont José M. Lluch 《Theoretical chemistry accounts》2002,108(1):38-40
Variational transition state theory including tunneling corrections (as implemented in Polyrate 8.7) and using multilevel
energy calculations at the MCCM-CCSD(T)-1sc level for the CH4 + OH reaction and at the MCCM-CCSD(T)-2m level for the CD4 + OH process, reproduces very well the experimental rate constants. However, no single methodology was found that reproduces
equally well the experimental rate constants for both title reactions.
Received: 24 March 2002 / Accepted: 11 April 2002 / Published online: 4 July 2002 相似文献
204.
205.
Prilezhaeva I. N. Solov'ev N. P. Khramushin N. I. 《Russian Journal of Electrochemistry》2004,40(11):1223-1226
Transformation of impedance spectra into relaxation time spectra (RTS) is used for determining contributions of individual processes of the oxygen electroreduction reaction (OER) to the polarization resistance of the electrochemical cell. The transformation technique involves the solution of the convolution equation found with the aid of a modified Van Cittert iteration algorithm checked on model impedance spectra. The technique, when used to analyze impedance spectra of electrochemical cells air|Pt|YSZ|YSZ + Pt|air, shows that the conversion of a globular structure of the YSZ + Pt cermet layer to a columnar one is accompanied by a change of peak amplitudes in RTS. The revealed RTS dynamics when heated to 750°C is compared with peculiarities of individual processes in OER. 相似文献
206.
207.
Yinyu Ye 《Mathematical Programming》1991,52(1-3):405-414
We analyze several affine potential reduction algorithms for linear programming based on simplifying assumptions. We show that, under a strong probabilistic assumption regarding the distribution of the data in an iteration, the decrease in the primal potential function will be
with high probability, compared to the guaranteed(1). ( 2n is a parameter in the potential function andn is the number of variables.) Under the same assumption, we further show that the objective reduction rate of Dikin's affine scaling algorithm is
with high probability, compared to no guaranteed convergence rate.Research supported in part by NSF Grant DDM-8922636. 相似文献
208.
Finitely convergent algorithms for solving rank two and three bilinear programming problems are proposed. A rank k bilinear programming problem is a nonconvex quadratic programming problem with the following structure: % MathType!MTEF!2!1!+-% feaafeart1ev1aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn% hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr% 4rNCHbGeaGqiVu0Je9sqqrpepC0xbbL8F4baFfea0dXde9vqpa0lb9% cq0dXdb9IqFHe9FjuP0-iq0dXdbba9pe0lb9hs0dXda91qaq-xfr-x% fj-hmeGabaqaciGacaGaaeqabaWaaeaaeaaakeaaieaacaWFTbGaa8% xAaiaa-5gacaWFPbGaa8xBaiaa-LgacaWF6bGaa8xzaiaa-bcacaWF% 7bacbiGaa43yamaaDaaaleaacaGFWaaabaGaa4hDaaaakiaa+Hhaca% GFRaGaa4hzamaaDaaaleaacaGFWaaabaGaa4hDaaaakiaa+LhacaGF% RaWaaabuaeaacaGFJbWaa0baaSqaaiaa+PgaaeaacaGF0baaaOGaam% iEaiabl+y6NjaadsgadaqhaaWcbaGaamOAaaqaaiaadshaaaGccaWG% 5bGaaiiFaaWcbaGaa8NAaiaa-1dacaWFXaaabeqdcqGHris5aOGaa4% hEaiabgIGiolaa+HfacaGFSaGaa4xEaiabgIGiolaa+LfacaWF9bGa% a8hlaaaa!5D2E!\[minimize \{ c_0^t x + d_0^t y + \sum\limits_{j = 1} {c_j^t xd_j^t y|} x \in X,y \in Y\} ,\]where X Rn1 and Y R
n2 are non-empty and bounded polytopes. We show that a variant of parametric simplex algorithm can solve large scale rank two bilinear programming problems efficiently. Also, we show that a cutting-cake algorithm, a more elaborate variant of parametric simplex algorithm can solve medium scale rank three problems.This research was supported in part by Grant-in-Aid for Scientific Research of the Ministry of Education, Science and Culture, Grant No. 63490010. 相似文献
209.
We consider the following global optimization problems for a Lipschitz functionf implicitly defined on an interval [a, b]. Problem P: find a globally-optimal value off and a corresponding point; Problem Q: find a set of disjoint subintervals of [a, b] containing only points with a globally-optimal value and the union of which contains all globally optimal points. A two-phase algorithm is proposed for Problem P. In phase I, this algorithm obtains rapidly a solution which is often globally-optimal. Moreover, a sufficient condition onf for this to be the case is given. In phase II, the algorithm proves the-optimality of the solution obtained in phase I or finds a sequence of points of increasing value containing one with a globally-optimal value. The new algorithm is empirically compared (on twenty problems from the literature) with a best possible algorithm (for which the optimal value is assumed to be known), with a passive algorithm and with the algorithms of Evtushenko, Galperin, Shen and Zhu, Piyavskii, Timonov and Schoen. For small, the new algorithm requires only a few percent more function evaluations than the best possible one. An extended version of Piyavskii's algorithm is proposed for problem Q. A sufficient condition onf is given for the globally optimal points to be in one-to-one correspondance with the obtained intervals. This result is achieved for all twenty test problems.The research of the authors has been supported by AFOSR grants 0271 and 0066 to Rutgers University. Research of the second author has been also supported by NSERC grant GP0036426, FCAR grant 89EQ4144 and partially by AFOSR grant 0066. We thank Nicole Paradis for her help in drawing the figures. 相似文献
210.
On affine scaling algorithms for nonconvex quadratic programming 总被引:8,自引:0,他引:8
Yinyu Ye 《Mathematical Programming》1992,56(1-3):285-300
We investigate the use of interior algorithms, especially the affine-scaling algorithm, to solve nonconvex — indefinite or negative definite — quadratic programming (QP) problems. Although the nonconvex QP with a polytope constraint is a hard problem, we show that the problem with an ellipsoidal constraint is easy. When the hard QP is solved by successively solving the easy QP, the sequence of points monotonically converge to a feasible point satisfying both the first and the second order optimality conditions.Research supported in part by NSF Grant DDM-8922636 and the College Summer Grant, College of Business Administration, The University of Iowa. 相似文献