Simplified,interpretable graph convolutional neural networks for small molecule activity prediction

Journal of Computer-Aided Molecular Design - We here present a streamlined, explainable graph convolutional neural network (gCNN) architecture for small molecule activity prediction. We first...     

η-π0 mixing and ψ′ → ψπ0 decay

The ψ′ → ψπ⁰ decay rate is studied in a chiral symmetry breaking scheme by including effects from π⁰-η mixing only. The result obtained is in very good agreement with the experiment.     

Vibrational phase relaxation along the critical isochore of nitrogen: the role of local density fluctuations in the rate enhancement

Vibrational dephasing of the nitrogen molecule is known to show highly interesting anomalies near its gas-liquid critical point. Here we present theoretical and computational studies of the Raman linewidth of nitrogen along the critical isochore. The linewidth is found to have a lambda-shaped temperature dependence near the critical point. As observed in experimental studies, the calculated line shape becomes Gaussian as the critical temperature (T(c)) is approached. Both the present simulation and a mode coupling theory analysis show that the slow decay of the enhanced density fluctuations near the critical point, probed at the subpicosecond time scales by vibrational frequency modulation, along with an enhanced vibration-rotation coupling, are the main causes of the observed anomalies.     

Bestimmung der Halogene

Ohne Zusammenfassung     

Dynamics of Logamediate and Intermediate Scenarios in the Dark Energy Filled Universe

We have considered a model of two component mixture i.e., mixture of Chaplygin gas and barotropic fluid with tachyonic field. In the case, when they have no interaction then both of them retain their own properties. Let us consider an energy flow between barotropic and tachyonic fluids. In both the cases we find the exact solutions for the tachyonic field and the tachyonic potential and show that the tachyonic potential follows the asymptotic behavior. We have considered an interaction between these two fluids by introducing a coupling term. Finally, we have considered a model of three component mixture i.e., mixture of tachyonic field, Chaplygin gas and barotropic fluid with or without interaction. The coupling functions decays with time indicating a strong energy flow at the initial period and weak stable interaction at later stage. To keep the observational support of recent acceleration we have considered two particular forms (i) Logamediate Scenario and (ii) Intermediate Scenario, of evolution of the Universe. We have examined the natures of the recent developed statefinder parameters and slow-roll parameters in both scenarios with and without interactions in whole evolution of the universe.     

On the formation of shock and soliton in a dense quantum dusty plasma with cylindrical geometry

Excitation of nonlinear waves in a quantum dusty plasma with various effects is analyzed when the geometry is cylindrical.This introduces the effect of finite boundary conditions on the solitary waves so generated. it is observed that the nonlinear equation deduced is cylindrical KP–Burger type leading to the generation of Shock Wave. Different situations which arises in various parameter regions are considered separately and the form of the nonlinear excitations are obtained explicitly.     

A unified view of interior point methods for linear programming

The paper shows how various interior point methods for linear programming may all be derived from logarithmic barrier methods. These methods include primal and dual projective methods, affine methods, and methods based on the method of centers. In particular, the paper demonstrates that Karmarkar's algorithm is equivalent to a classical logarithmic barrier method applied to a problem in standard form.Invited paper presented at the Workshop on Supercomputers in Optimization, Minneapolis, Minn., May 1988.The work of this author was supported by the Air Force Office of Scientific Research, Air Force Systems Command, USA, under Grants AFOSR-87-0215 and AFOSR-85-0271. The US Government is authorized to reproduce and distribute reprints for Governmental purposes not withstanding any copyright notation thereon.     

Non-exponentiality in electron transfer kinetics: Static versus dynamic disorder models

Non-exponential electron transfer kinetics in complex systems are often analyzed in terms of a quenched, static disorder model. In this work we present an alternative analysis in terms of a simple dynamic disorder model where the solvent is characterized by highly non-exponential dynamics. We consider both low and high barrier reactions. For the former, the main result is a simple analytical expression for the survival probability of the reactant. In this case, electron transfer, in the long time, is controlled by the solvent polarization relaxation—in agreement with the analyses of Rips and Jortner and of Nadler and Marcus. The short time dynamics is also non-exponential, but for different reasons. The high barrier reactions, on the other hand, show an interesting dynamic dependence on the electronic coupling element,V _el.     

Flow of non-Newtonian fluid contained in a fixed circular cylinder due to the longitudinal oscillation of a concentric circular cylinder

Summary The flow of a Reiner-Rivlin fluid between two coaxial porous circular cylinders has been studied. The inner cylinder performs a steady oscillation while the outer one is fixed.The exact solution of this problem has been obtained and approximate solutions for the two extreme cases, very small and very high frequencies, have been derived.