相关论文: Identifying Reaction Pathways in Phase Space via A…

We derive the adjoint path-kernel method for computing parameter-gradients (linear responses) of SDEs. Its cost is almost independent of the number of parameters, and it works for non-hyperbolic systems with parameter-controlled…

We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states and continuous…

We present a simple protocol which allows fully automated discovery of elementary chemical reaction steps using in cooperation single- and double-ended transition-state optimization algorithms - the freezing string and Berny optimization…

For a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theory is commonly used for modeling chemical reactions, it is…

We demonstrate an alternative method for calculating the asymptotic behaviour of the discrete one-coin quantum walk on the infinite line, via the Jacobi polynomials that arise in the path integral representation. This is significantly…

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…

The long-time behavior of a reaction-diffusion front between one static (e.g. porous solid) reactant A and one initially separated diffusing reactant B is analyzed for the mean-field reaction-rate density R(\rho_A,\rho_B) =…

Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when…

Dynamic Positron Emission Tomography (dPET) imaging and Time-Activity Curve (TAC) analyses are essential for understanding and quantifying the biodistribution of radiopharmaceuticals over time and space. Traditional compartmental modeling,…

Biochemical signalling cascades transduce extracellular stimuli into cellular responses through sequences of discrete, node-to-node activations. While signal fidelity depends critically on local interaction kinetics, the mechanisms…

We present a computational procedure to characterize the signs of sensitivities of steady states to parameter perturbations in chemical reaction networks.

Algorithms for video action recognition should consider not only spatial information but also temporal relations, which remains challenging. We propose a 3D-CNN-based action recognition model, called the blockwise temporal-spatial path-way…

In a complex road traffic scene, illegal lane intrusion of pedestrians or cyclists constitutes one of the main safety challenges in autonomous driving application. In this paper, we propose a novel object-level phase space reconstruction…

A method to generate reactive trajectories, namely equilibrium trajectories leaving a metastable state and ending in another one is proposed. The algorithm is based on simulating in parallel many copies of the system, and selecting the…

As a model to provide a hands-on, elementary understanding of "vortex dynamics", we introduce a piecewise linear non-invertible map called a twisted baker map. We show that the set of hyperbolic repelling periodic points with complex…

We study the non-equilibrium dynamics of a symmetry restoring phase transition in a scalar field theory, the ``system'', linearly coupled to another scalar field taken as a ``heat bath''. The ``system'' is initially in an ordered low…

In this paper, we propose a general framework for designing numerical schemes that have both well-balanced (WB) and asymptotic preserving (AP) properties, for various kinds of kinetic models. We are interested in two different parameter…

A method to obtain all-order asymptotic results for the coefficients of perturbative expansions in zero-dimensional quantum field is described. The focus is on the enumeration of the number of skeleton or primitive diagrams of a certain QFT…

The search for pathways that optimize the formation of a particular target molecule in a reaction network is a key problem in many settings, including reactor systems. Chemical reaction networks are mathematically well represented as…

We present a unified description of interface kinetic effects in phase field models for isothermal transformations in binary alloys and steps dynamics in molecular-beam-epitaxy. The phase field equations of motion incorporate a kinetic…