相关论文: Accurate Free Energy Estimations of Molecular Syst…

In this paper, a dual estimation methodology is developed for both time-varying parameters and states of a nonlinear stochastic system based on the Particle Filtering (PF) scheme. Our developed methodology is based on a concurrent…

Standard attention stores keys/values losslessly but reads them via a per-head convex average, blocking channel-wise selection. We propose the Free Energy Mixer (FEM): a free-energy (log-sum-exp) read that applies a value-driven,…

In the context of wireless communications, we propose a deep learning approach to learn the mapping from the instantaneous state of a frequency selective fading channel to the corresponding frame error probability (FEP) for an arbitrary set…

This paper introduces BFEMP, a new approach for monolithically coupling the Material Point Method (MPM) with the Finite Element Method (FEM) through barrier energy-based particle-mesh frictional contact using a variational time-stepping…

When a system is driven out of equilibrium by a time-dependent protocol that modifies the Hamiltonian, it follows a nonequilibrium path. Samples of these paths can be used in nonequilibrium work theorems to estimate equilibrium quantities,…

This work develops a polygonal finite element method (PFEM) for the analysis of steady-state and transient thermal stresses in two dimensional continua. The method employs Wachspress rational basis functions to construct conforming…

Traffic flow prediction is an important research issue to avoid traffic congestion in transportation systems. Traffic congestion avoiding can be achieved by knowing traffic flow and then conducting transportation planning. Achieving traffic…

The maximum entropy principle (MEP) apparently allows us to derive, or justify, fundamental results of equilibrium statistical mechanics. Because of this, a school of thought considers the MEP as a powerful and elegant way to make…

We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…

The $hp$-adaptive finite element method (FEM) - where one independently chooses the mesh size ($h$) and polynomial degree ($p$) to be used on each cell - has long been known to have better theoretical convergence properties than either $h$-…

Metriplectic systems are learned from data in a way that scales quadratically in both the size of the state and the rank of the metriplectic data. Besides being provably energy conserving and entropy stable, the proposed approach comes with…

We characterize different cell states, related to cancer and ageing phenotypes, by a measure of entropy of network ensembles, integrating gene expression values and protein interaction networks. The entropy measure estimates the parameter…

In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using…

In this paper, we propose and develop a methodology for nonlinear systems health monitoring by modeling the damage and degradation mechanism dynamics as "slow" states that are augmented with the system "fast" dynamical states. This…

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…

Strong semantic representations improve the convergence and generation quality of diffusion and flow models. Existing approaches largely rely on external models, which require separate training, operate on misaligned objectives, and exhibit…

Alchemical binding free energy (BFE) calculations offer an efficient and thermodynamically rigorous approach to in silico binding affinity predictions. As a result of decades of methodological improvements and recent advances in computer…

Language-queried audio source separation (LASS) focuses on separating sounds using textual descriptions of the desired sources. Current methods mainly use discriminative approaches, such as time-frequency masking, to separate target sounds…

We study the exact nuclear time-dependent potential energy surface (TDPES) for laser-induced electron localization with a view to eventually developing a mixed quantum-classical dynamics method for strong-field processes. The TDPES is…

Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark of these methods is the use of "bridging" potential energy…