相关论文: On Divergence- and Gradient-Preserving Coarse-Grai…
Many approaches of coarse-graining have been developed under the names of Cosserat theory or polar-fluid theory, for those materials in which some component elements undergo non-affine deformations, such as elastic materials with inclusions…
A model reduction technique based on an optimization principle is employed to coarse-grain inviscid, incompressible fluid dynamics in two dimensions. In this reduction the spectrally-truncated vorticity equation defines the microdynamics,…
Bio-inspired composites are a great promise for mimicking the extraordinary and highly efficient properties of natural materials. Recent developments in voxel-by-voxel 3D printing have enabled extreme levels of control over the material…
By applying a hybrid Molecular dynamics and mesoscopic simulation technique, we study the classic convection-diffusion problem of Taylor dispersion for colloidal discs in confined flow. We carefully consider the time and length-scales of…
The combination of high-dimensionality and disparity of time scales encountered in many problems in computational physics has motivated the development of coarse-grained (CG) models. In this paper, we advocate the paradigm of data-driven…
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…
Robust fine-tuning aims to adapt large foundation models to downstream tasks while preserving their robustness to distribution shifts. Existing methods primarily focus on constraining and projecting current model towards the pre-trained…
Based on a nonsmooth coherence condition, we construct and prove the convergence of a forward-backward splitting method that alternates between steps on a fine and a coarse grid. Our focus is a total variation regularised inverse imaging…
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical…
Coarse-grained descriptions of dislocation motion in crystalline metals inherently represent a loss of information regarding dislocation-dislocation interactions. In the present work, we consider a coarse-graining framework capable of…
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…
We present a new approach to coarse-graining of variables describing dust flow in GR. It is based on assigning quasi-local shear, twist and expansion to 2-dimensional surfaces with the help of isometric embeddings into the 3-dimensional…
Context. High-resolution numerical methods have been developed for nonlinear, discontinuous problems as they appear in simulations of astrophysical objects. One of the strategies applied is the concept of artificial viscosity. Aims.…
The automated construction of coarse-grained models represents a pivotal component in computer simulation of physical systems and is a key enabler in various analysis and design tasks related to uncertainty quantification. Pertinent methods…
Gradient regularization (GR) is a method that penalizes the gradient norm of the training loss during training. While some studies have reported that GR can improve generalization performance, little attention has been paid to it from the…
We introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical…
Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system…
We present a novel linear solver that works well for large systems obtained from discretizing PDEs. It is robust and, for the examples we studied, the computational effort scales linearly with the number of equations. The algorithm is based…
Fine-grained image-text alignment is a pivotal challenge in multimodal learning, underpinning key applications such as visual question answering, image captioning, and vision-language navigation. Unlike global alignment, fine-grained…
Coarse-grained (CG) models facilitate an efficient exploration of complex systems by reducing the unnecessary degrees of freedom of the fine-grained (FG) system while recapitulating major structural correlations. Unlike structural…