A new approach to align an image of a textured object with a given prototype is proposed. Visual appearance of the images, after equalizing their signals, is modeled with a Markov-Gibbs random field with pairwise interaction. Similarity to the prototype is measured by a Gibbs energy of signal co-occurrences in a characteristic subset of pixel pairs derived automatically from the prototype. An o...

We propose an image segmentation algorithm under an expectation-maximum scheme using a Bethe approximation. In the stochastic image processing, the image data is usually modeled in terms of Markov random fields, which can be characterized by a Gibbs distribution. The Bethe approximation, which takes account of nearest-neighbor correlations, provides us with a better approximation to the Gibbs f...

A combined Monte Carlo and quantum mechanical study was carried out to analyze the tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution. Second- and fourth-order Møller-Plesset perturbation theory calculations indicate that in the gas phase thiol (Pym-SH) is more stable than the thione (Pym-NH) by ca. 8 kcal/mol. In aqueous solution, thermodynamic perturbation...

We present a new approximate learning algorithm for Boltzmann Machines, using a systematic expansion of the Gibbs free energy to second order in the weights. The linear response correction to the correlations is given by the Hessian of the Gibbs free energy. The computational complexity of the algorithm is cubic in the number of neurons. We compare the performance of the exact BM learning algor...

A comprehensive mixed-solvent electrolyte model has been applied to calculate phase equilibria and other thermodynamic properties of multicomponent solutions containing salts, acids and bases in wide concentration ranges. The model combines an excess Gibbs energy model with detailed speciation calculations. The excess Gibbs energy model consists of a long-range interaction contribution represen...

Metastable phase equilibria in the W-C system are presented in the vicinity of the metastable reactions involving W2C, WC1-x, and WC. Metastable phase boundaries were obtained by reproducing the stable boundaries using optimized Gibbs energy formulations and extrapolating them into regions of metastability. Four metastable reactions were obtained: a metastable congruent melting reaction of WC a...

The effect of macrocycle size on the structure-property relationships was studied for inclusion compounds of tert-butylcalix[n]arenes (n=4,5) with volatile organic guests having various molecular size and group composition. Vapor-sorption isotherms, guest-inclusion stoichiometry and Gibbs energy, thermostability parameters and decomposition enthalpies were determined for host-guest compounds (c...

MOTIVATION In flux balance analysis of genome scale stoichiometric models of metabolism, the principal constraints are uptake or secretion rates, the steady state mass conservation assumption and reaction directionality. Here, we introduce an algorithmic pipeline for quantitative assignment of reaction directionality in multi-compartmental genome scale models based on an application of the seco...

A mathematical model for the computation of the phase equilibrium and gas-particle partitioning in atmospheric organic aerosols is presented. The thermodynamic equilibrium is determined by the global minimum of the Gibbs free energy under equality and inequality constraints for a system that involves one gas phase and many liquid phases. A primal-dual interior-point algorithm is presented for t...

Recent experimental and theoretical work has demonstrated that certain anions can exhibit enhanced concentrations at aqueous interfaces and that the adsorption of bromide is particularly important for chemical reactions on atmospheric aerosols, including the depletion of ozone. UV second harmonic generation resonant with the bromide charge-transfer-to-solvent band and a Langmuir adsorption mode...