相关论文: Perturbative Interpretation of Adaptive Thouless-A…
We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunction with strongly damped Langevin $\lambda$-dynamics.…
This article is concerned with the mathematical analysis of a family of adaptive importance sampling algorithms applied to diffusion processes. These methods, referred to as Adaptive Biasing Potential methods, are designed to efficiently…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
Graph-based transforms have been shown to be powerful tools in terms of image energy compaction. However, when the support increases to best capture signal dependencies, the computation of the basis functions becomes rapidly untractable.…
This paper is committed to investigate an extension of the classical adaptive biasing force method, which is used to compute the free energy related to the Boltzmann-Gibbs measure and a reaction coordinate function. The issue of this…
Transition path sampling (TPS) is a powerful technique for investigating rare transitions, especially when the mechanism is unknown and one does not have access to the reaction coordinate. Straightforward application of TPS does not…
We consider a stationary process (with either discrete or continuous time) and find an adaptive approximating stationary process combining approximation quality and supplementary good properties that can be interpreted as additional…
We present an Adaptively Biased Molecular Dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using non-equilibrium dynamics. The ABMD method belongs to the general category of umbrella sampling…
Controlling energy transfer through vibronic resonance is an interesting possibility. Exact treatment of non-adiabatic vibronic coupling is necessary to fully capture its role in driving energy transfer. However, exact treatment of…
In this paper, adaptive non-uniform compressive sampling (ANCS) of time-varying signals, which are sparse in a proper basis, is introduced. ANCS employs the measurements of previous time steps to distribute the sensing energy among…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
A collisionless plasma possesses a certain amount of "available energy", which is that part of the thermal energy that can be converted into field energy. Here, a calculation is presented of the available energy carried by trapped electrons…
The linear $\delta$ expansion is used to obtain corrections up to O$(\delta^2)$ to the self-energy for a complex scalar field theory with a $\lambda (\phi^{\star}\phi)^2$ interaction at high temperature and non-zero charge density. The…
We propose a proof of convergence of an adaptive method used in molecular dynamics to compute free energy profiles. Mathematically, it amounts to studying the long-time behavior of a stochastic process which satisfies a non-linear…
The Complexity of the Thouless-Anderson-Palmer (TAP) solutions of the Ising $p$-spin is investigated in the temperature regime where the equilibrium phase is one step Replica Symmetry Breaking. Two solutions of the resulting saddle point…
Variational inference in probabilistic graphical models aims to approximate fundamental quantities such as marginal distributions and the partition function. Popular approaches are the Bethe approximation, tree-reweighted, and other types…
Free energy perturbation (FEP) was proposed by Zwanzig more than six decades ago as a method to estimate free energy differences, and has since inspired a huge body of related methods that use it as an integral building block. Being an…
The free energy of a nonabelian gauge theory at high temperature $T$ can be calculated to order $g^5$ using resummed perturbation theory, but the method breaks down at order $g^6$. A new method is developed for calculating the free energy…
Using the linear Gaussian latent variable model as a starting point we relax some of the constraints it imposes by deriving a nonparametric latent feature Gaussian variable model. This model introduces additional discrete latent variables…
A modification of the Adaptive Biasing Force method is introduced, in which the free energy is approximated by a sum of tensor products of one-dimensional functions. This enables to handle a larger number of reaction coordinates than the…