相关论文: Estimating Solvation Free Energies with Boltzmann …

We present a family of alchemical perturbation potentials that enable the calculation of hydration free energies of small to medium-sized molecules in a concerted single alchemical coupling step instead of the commonly used sequence of two…

We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…

A recently developed statistical mechanical Quasi-Chemical Theory (QCT) has led to significant insights into solvation phenomena for both hydrophilic and hydrophobic solutes. The QCT exactly partitions solvation free energies into three…

The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in determining the excess free energy of the solute. We introduce…

A modified lattice Boltzmann model with a stochastic relaxation mechanism mimicking "virtual'' collisions between free-streaming particles and solid walls is introduced. This modified scheme permits to compute plane channel flows in…

Simulation-free training frameworks have been at the forefront of the generative modelling revolution in continuous spaces, leading to large-scale diffusion and flow matching models. However, such modern generative models suffer from…

Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…

Normalizing flows are a class of generative models that enable exact likelihood evaluation. While these models have already found various applications in particle physics, normalizing flows are not flexible enough to model many of the…

Recent progress in simulation methodologies and in computer power allow first principle simulations of condensed systems with Born-Oppenheimer electronic energies obtained by Quantum Monte Carlo methods. Computing free energies and…

A procedure is introduced which allows to represent the dynamics of a non-equilibrium system violating detailed balance by its steady state loop fluxes. It is shown that detailed balance is restored in this representation, such that the…

Slurry transportation via pipelines is essential for global industries, offering efficiency and environmental benefits. Specifically, the precise calibration of physical parameters for transporting raw phosphate material to fertilizer…

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with…

We present a detailed comparison of computational efficiency and precision for several free energy difference ($\Delta F$) methods. The analysis includes both equilibrium and non-equilibrium approaches, and distinguishes between…

Generating a Boltzmann distribution in high dimension has recently been achieved with Normalizing Flows, which enable fast and exact computation of the generated density, and thus unbiased estimation of expectations. However, current…

Under low-collisionality conditions the isotropic part of the electron velocity distribution function in a plasma becomes non-local and the electrons can be described by a single global distribution function . This is also the regime…

This paper presents a model for the simulation of liquid-gas-solid flows by means of the lattice Boltzmann method. The approach is built upon previous works for the simulation of liquid-solid particle suspensions on the one hand, and on a…

A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…

When the flow is sufficiently rarefied, a temperature gradient, for example, between two walls separated by a few mean free paths, induces a gas flow---an observation attributed to the thermo-stress convection effects at microscale. The…

In contrast to the commonly used lattice Boltzmann method, off-lattice Boltzmann methods decouple the velocity discretization from the underlying spatial grid, thus allowing for more efficient geometric representations of complex…

The collisionless Boltzmann equation, also called free-streaming, is a convenient approximation. It is rather simple to implement numerically, and and it is effective at reducing the irregularities of rough initial conditions. It can be…