Related papers: Free Energy Surface Sampling via Reduced Flow Matc…
Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for molecular sampling because they are often slower than molecular…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
While generative modeling has achieved remarkable success on tasks like natural language-conditioned image generation, enabling model adaptation from example data points remains a relatively underexplored and challenging problem. To this…
Flow matching (FM) is a general framework for defining probability paths via Ordinary Differential Equations (ODEs) to transform between noise and data samples. Recent approaches attempt to straighten these flow trajectories to generate…
Flow Matching (FM) is a recent generative modelling technique: we aim to learn how to sample from distribution $\mathfrak{X}_1$ by flowing samples from some distribution $\mathfrak{X}_0$ that is easy to sample from. The key trick is that…
Current auto-regressive (AR) LLMs, diffusion-based text/image generative models, and recent flow matching (FM) algorithms are capable of generating premium quality text/image samples. However, the inference or sample generation in these…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
We propose Functional Flow Matching (FFM), a function-space generative model that generalizes the recently-introduced Flow Matching model to operate in infinite-dimensional spaces. Our approach works by first defining a path of probability…
Generating high-quality time-series data is challenging because real-world signals often exhibit multimodal patterns and multiscale dynamics, including oscillations and high-frequency variations. Flow Matching (FM) offers an efficient…
Flow matching has recently emerged as a promising alternative to diffusion-based generative models, offering faster sampling and simpler training by learning continuous flows governed by ordinary differential equations. Despite growing…
Biased enhanced sampling methods utilizing collective variables (CVs) are powerful tools for sampling conformational ensembles. Due to high intrinsic dimensions, efficiently generating conformational ensembles for complex systems requires…
Nonequilibrium, ``fast switching'' estimates of equilibrium free energy differences, Delta F, are often plagued by poor convergence due to dissipation. We propose a method to improve these estimates by generating trajectories with reduced…
The free energetics of water density fluctuations in bulk water, at interfaces, and in hydrophobic confinement inform the hydration of hydrophobic solutes as well as their interactions and assembly. The characterization of such free…
We introduce COT-FM, a general framework that reshapes the probability path in Flow Matching (FM) to achieve faster and more reliable generation. FM models often produce curved trajectories due to random or batchwise couplings, which…
The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to…
Diffusion model (DM)-based channel estimation, which generates channel samples via a posteriori sampling stepwise with denoising process, has shown potential in high-precision channel state information (CSI) acquisition. However, slow…
The purpose of this communication is to discuss the simulation of a free surface compressible flow between two fluids, typically air and water. We use a two fluid model with the same velocity, pressure and temperature for both phases. In…
We consider a randomised implementation of the finite element method (FEM) for elliptic partial differential equations on high-dimensional models. This is motivated by applications where model predictions are essential for real-time process…
The frequency-domain approach (FDA) to transient analysis of the boundary element method, although is appealing for engineering applications, is computationally expensive. This paper proposes a novel adaptive frequency sampling (AFS)…
Sampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach useless. A popular strategy is to identify a…