Related papers: Automatic Refinement of Force Fields Based on Phas…
In this work we tackle the reconstruction of discontinuous coefficients in a semilinear elliptic equation from the knowledge of the solution on the boundary of the domain, an inverse problem motivated by biological application in cardiac…
In this paper, we propose an improved phase field model for interface capturing in simulating two-phase incompressible flows. The model incorporates a second-order diffusion term, which utilizes a nonlinear coefficient to assess the degree…
We derive a phase field crystal model that couples the diffusive evolution of a microscopic structure with the fast dynamics of a macroscopic velocity field, explicitly accounting for the relaxation of elastic excitations. This model…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
We present a one-dimensional shear-force-driven droplet formation model with a flux-based error estimator. The model is derived using asymptotic expansion and a front-tracking method to simulate the droplet interface. The model is then…
Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models remains a challenge. A widely used…
The extraction of aspect terms is a critical step in fine-grained sentiment analysis of text. Existing approaches for this task have yielded impressive results when the training and testing data are from the same domain. However, these…
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
We optimize a selection of eigenvalues of the Laplace operator with Dirichlet or Neumann boundary conditions by adjusting the shape of the domain on which the eigenvalue problem is considered. Here, a phase-field function is used to…
This paper discusses techniques for performing efficient decision-theoretic planning. We give an overview of the DRIPS decision-theoretic refinement planning system, which uses abstraction to efficiently identify optimal plans. We present…
In this Chapter we review our works on force fields for molecular simulations of protein systems. We first discuss the functional forms of the force fields and present some extensions of the conventional ones. We then present various…
Computational stress analysis is an important step in the design of material systems. Finite element method (FEM) is a standard approach of performing stress analysis of complex material systems. A way to accelerate stress analysis is to…
Machine-learned force fields have generated significant interest in recent years as a tool for molecular dynamics (MD) simulations, with the aim of developing accurate and efficient models that can replace classical interatomic potentials.…
This paper presents an overview of the theories and computer implementation aspects of phase field models (PFM) of fracture. The advantage of PFM over discontinuous approaches to fracture is that PFM can elegantly simulate complicated…
Particle-stabilised emulsions are a cornerstone of soft matter science due to their broad application and fundamental relevance. Computer simulations provide key insights into the formation and behaviour of these emulsions, yet current…
Point cloud upsampling focuses on generating a dense, uniform and proximity-to-surface point set. Most previous approaches accomplish these objectives by carefully designing a single-stage network, which makes it still challenging to…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
Structure aware graph generation aims to generate graphs that satisfy given topological properties. It has applications in domains such as drug discovery, social network modeling, and knowledge graph construction. Unlike existing methods…
The hybrid particle-field molecular dynamics method is an efficient alternative to standard particle-based coarse grained approaches. In this work, we propose an automated protocol for optimisation of the effective parameters that define…