43,431 research outputs found
Optimizing the geometrical accuracy of curvilinear meshes
This paper presents a method to generate valid high order meshes with
optimized geometrical accuracy. The high order meshing procedure starts with a
linear mesh, that is subsequently curved without taking care of the validity of
the high order elements. An optimization procedure is then used to both
untangle invalid elements and optimize the geometrical accuracy of the mesh.
Standard measures of the distance between curves are considered to evaluate the
geometrical accuracy in planar two-dimensional meshes, but they prove
computationally too costly for optimization purposes. A fast estimate of the
geometrical accuracy, based on Taylor expansions of the curves, is introduced.
An unconstrained optimization procedure based on this estimate is shown to
yield significant improvements in the geometrical accuracy of high order
meshes, as measured by the standard Haudorff distance between the geometrical
model and the mesh. Several examples illustrate the beneficial impact of this
method on CFD solutions, with a particular role of the enhanced mesh boundary
smoothness.Comment: Submitted to JC
Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening
This work introduces a number of algebraic topology approaches, such as
multicomponent persistent homology, multi-level persistent homology and
electrostatic persistence for the representation, characterization, and
description of small molecules and biomolecular complexes. Multicomponent
persistent homology retains critical chemical and biological information during
the topological simplification of biomolecular geometric complexity.
Multi-level persistent homology enables a tailored topological description of
inter- and/or intra-molecular interactions of interest. Electrostatic
persistence incorporates partial charge information into topological
invariants. These topological methods are paired with Wasserstein distance to
characterize similarities between molecules and are further integrated with a
variety of machine learning algorithms, including k-nearest neighbors, ensemble
of trees, and deep convolutional neural networks, to manifest their descriptive
and predictive powers for chemical and biological problems. Extensive numerical
experiments involving more than 4,000 protein-ligand complexes from the PDBBind
database and near 100,000 ligands and decoys in the DUD database are performed
to test respectively the scoring power and the virtual screening power of the
proposed topological approaches. It is demonstrated that the present approaches
outperform the modern machine learning based methods in protein-ligand binding
affinity predictions and ligand-decoy discrimination
An algebraic multigrid method for mixed discretizations of the Navier-Stokes equations
Algebraic multigrid (AMG) preconditioners are considered for discretized
systems of partial differential equations (PDEs) where unknowns associated with
different physical quantities are not necessarily co-located at mesh points.
Specifically, we investigate a mixed finite element discretization of
the incompressible Navier-Stokes equations where the number of velocity nodes
is much greater than the number of pressure nodes. Consequently, some velocity
degrees-of-freedom (dofs) are defined at spatial locations where there are no
corresponding pressure dofs. Thus, AMG approaches leveraging this co-located
structure are not applicable. This paper instead proposes an automatic AMG
coarsening that mimics certain pressure/velocity dof relationships of the
discretization. The main idea is to first automatically define coarse
pressures in a somewhat standard AMG fashion and then to carefully (but
automatically) choose coarse velocity unknowns so that the spatial location
relationship between pressure and velocity dofs resembles that on the finest
grid. To define coefficients within the inter-grid transfers, an energy
minimization AMG (EMIN-AMG) is utilized. EMIN-AMG is not tied to specific
coarsening schemes and grid transfer sparsity patterns, and so it is applicable
to the proposed coarsening. Numerical results highlighting solver performance
are given on Stokes and incompressible Navier-Stokes problems.Comment: Submitted to a journa
A fast and robust patient specific Finite Element mesh registration technique: application to 60 clinical cases
Finite Element mesh generation remains an important issue for patient
specific biomechanical modeling. While some techniques make automatic mesh
generation possible, in most cases, manual mesh generation is preferred for
better control over the sub-domain representation, element type, layout and
refinement that it provides. Yet, this option is time consuming and not suited
for intraoperative situations where model generation and computation time is
critical. To overcome this problem we propose a fast and automatic mesh
generation technique based on the elastic registration of a generic mesh to the
specific target organ in conjunction with element regularity and quality
correction. This Mesh-Match-and-Repair (MMRep) approach combines control over
the mesh structure along with fast and robust meshing capabilities, even in
situations where only partial organ geometry is available. The technique was
successfully tested on a database of 5 pre-operatively acquired complete femora
CT scans, 5 femoral heads partially digitized at intraoperative stage, and 50
CT volumes of patients' heads. The MMRep algorithm succeeded in all 60 cases,
yielding for each patient a hex-dominant, Atlas based, Finite Element mesh with
submillimetric surface representation accuracy, directly exploitable within a
commercial FE software
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