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Soft nanocomposites represent both a theoretical and an experimental challenge due to the high number of the microscopic constituents that strongly influence the behaviour of the systems. An effective theoretical description of such systems…
The MACE architecture represents the state of the art in the field of machine learning force fields for a variety of in-domain, extrapolation and low-data regime tasks. In this paper, we further evaluate MACE by fitting models for published…
The techniques of data-driven backmapping from coarse-grained (CG) to fine-grained (FG) representation often struggle with accuracy, unstable training, and physical realism, especially when applied to complex systems such as proteins. In…
The recently proposed excitonic renormalization framework presents an alternative ansatz to elec- tronic structure theory of weakly interacting fragments. It makes use of absolutely localized orbitals and correlated states evaluated on…
A novel phase-field for ductile fracture model is presented. The model is developed within a consistent variational framework in the context of finite-deformation kinematics. A novel coalescence dissipation introduces a new coupling…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to…
An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is…
Real-world applications of computational fluid dynamics often involve the evaluation of quantities of interest for several distinct geometries that define the computational domain or are embedded inside it. For example, design optimization…
Representing a 3D shape with a set of primitives can aid perception of structure, improve robotic object manipulation, and enable editing, stylization, and compression of 3D shapes. Existing methods either use simple parametric primitives…
We investigate the role of microstructural bridging on the fracture toughness of composite materials. To achieve this, a new computational framework is presented that integrates phase field fracture and cohesive zone models to simulate…
In this paper, we study a hydrodynamic phase-field system modeling the deformation of functionalized membranes in incompressible viscous fluids. The governing PDE system consists of the Navier-Stokes equations coupled with a convective…
Many algorithms for the computation of correspondences between deformable shapes rely on some variant of nearest neighbor matching in a descriptor space. Such are, for example, various point-wise correspondence recovery algorithms used as a…
We propose a novel phase-field model to predict elastic microphase separation in polymer gels. To this end, we extend the Cahn-Hilliard free-energy functional to incorporate an elastic strain energy and a coupling term. These contributions…
We introduce Canonical Consolidation Fields (CanFields). This novel method interpolates arbitrary-length sequences of independently sampled 3D point clouds into a unified, continuous, and coherent deforming shape. Unlike prior methods that…
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learning models for molecular simulation. Starting from Density…
We propose a variational phase-field model of fracture capable of accounting for arbitrary closed convex strength domains. Unlike traditional models based on Ambrosio and Tortorelli regularization, the phase-field variable does not affect…
In engineering crystal plasticity inelastic mechanisms correspond to tensorial zero-energy valleys in the space of macroscopic strains. The flat nature of such valleys is in contradiction with the fact that plastic slips, mimicking…
We derive a mesoscopic modeling and simulation technique that is very close to the technique known as dissipative particle dynamics. The model is derived from molecular dynamics by means of a systematic coarse-graining procedure. Thus the…
Numerous cell types relate to their immediate environment by exerting a three-dimensional pressure field on their environment, with components both longitudinal and transverse to the cell membrane. This pressure field can in principle be…