43,431 research outputs found

    Optimizing the geometrical accuracy of curvilinear meshes

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    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

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    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 Q2−Q1Q_2-Q_1 mixed discretizations of the Navier-Stokes equations

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    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 Q2−Q1Q_2-Q_1 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 Q2−Q1Q_2-Q_1 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

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    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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