Related papers: Free Energy Surface Sampling via Reduced Flow Matc…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
We reconstruct the velocity field of incompressible flows given a finite set of measurements. For the spatial approximation, we introduce the Sparse Fourier divergence-free (SFdf) approximation based on a discrete $L^2$ projection. Within…
Electrospray tandem mass spectrometry (ESI-MS/MS) is commonly used in high throughput metabolomics. One of the key obstacles to the effective use of this technology is the difficulty in interpreting measured spectra to accurately and…
Conditioning diffusion and flow models have proven effective for super-resolving small-scale details in natural images.However, in physical sciences such as weather, super-resolving small-scale details poses significant challenges due to:…
Eigenvector spatial filtering (ESF) is a spatial modeling approach, which has been applied in urban and regional studies, ecological studies, and so on. However, it is computationally demanding, and may not be suitable for large data…
In this paper, we propose a randomized generalized multiscale finite element method (Randomized GMsFEM) for flow problems with parameterized inputs and high-contrast heterogeneous media. The method employs a data-driven predictor to…
Generative models based on dynamical equations such as flows and diffusions offer exceptional sample quality, but require computationally expensive numerical integration during inference. The advent of consistency models has enabled…
Flux sampling is an analysis that, based on a distribution, picks randomly an efficient number of points from the solution space of a metabolic model. Unlike most constraint-based analyses, flux sampling does not require an objective…
We propose a new method for the problems of computing free energy and surface pressure for various statistical mechanics models on a lattice $\Z^d$. Our method is based on representing the free energy and surface pressure in terms of…
The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioEmu have emerged as powerful equilibrium samplers that…
In this paper, we develop an iterative scheme to construct multiscale basis functions within the framework of the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for the mixed formulation. The…
Reducing acquisition time is a crucial challenge for many imaging techniques. Compressed Sensing (CS) theory offers an appealing framework to address this issue since it provides theoretical guarantees on the reconstruction of sparse…
We develop a model based on the fractional exclusion statistics (FES) applicable to non-homogeneous interacting particle systems. Here the species represent elementary volumes in an (s+1)-dimensional space, formed by the direct product…
In fluid flow simulation, the multi-continuum model is a useful strategy. When the heterogeneity and contrast of coefficients are high, the system becomes multiscale, and some kinds of reduced-order methods are demanded. Combining these…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
Standard flow matching scales well but typically relies on an unstructured source distribution, limiting its ability to learn interpretable latent structure. Latent-variable models, by contrast, capture structure but often sacrifice…
The growing demand for text-to-image generation has led to rapid advances in generative modeling. Recently, text-to-image diffusion models trained with flow matching algorithms, such as FLUX, have achieved remarkable progress and emerged as…
Estimating free energy differences, an important problem in computational drug discovery and in a wide range of other application areas, commonly involves a computationally intensive process of sampling a family of high-dimensional…
Reducing the fuel consumption within a power network is crucial to enhance the overall system efficiency and minimize operating costs. Fuel consumption minimization can be achieved through different optimization techniques where the output…
In this chapter we focus on slack reclamation and propose a new slack reclamation technique, Multiple Frequency Selection DVFS (MFS-DVFS). The key idea is to execute each task with a linear combination of more than one frequency such that…