arXiv subjects

George Biros

Publications and source records attributed to George Biros.

At least 37 records · Page 2Linked to original sources

arXiv2024

Numerical simulation of an extensible capsule using regularized Stokes kernels and overset finite differences

In this paper, we present a novel numerical scheme for simulating deformable and extensible capsules suspended in a Stokesian fluid. The main feature of our scheme is a partition-of-unity (POU) based representation of the surface that enables asymptotically faster computations compared to spherical-harmonics based representations. We use a boundary integral equation formulation to represent and discretize hydrodynamic interactions. The boundary integrals are weakly singular. We use the quadrature scheme based on the regularized Stokes kernels. We also use partition-of unity based finite differences that are required for the computational of interfacial forces. Given an N-point surface discretization, our numerical scheme has fourth-order accuracy and O(N) asymptotic complexity, which is an improvement over the O(N^2 log(N)) complexity of a spherical harmonics based spectral scheme that uses product-rule quadratures. We use GPU acceleration and demonstrate the ability of our code to simulate the complex shapes with high resolution. We study capsules that resist shear and tension and their dynamics in shear and Poiseuille flows. We demonstrate the convergence of the scheme and compare with the state of the art.

math.NA↗

arXiv2024

An O(N) distributed-memory parallel direct solver for planar integral equations

Boundary value problems involving elliptic PDEs such as the Laplace and the Helmholtz equations are ubiquitous in mathematical physics and engineering. Many such problems can be alternatively formulated as integral equations that are mathematically more tractable. However, an integral-equation formulation poses a significant computational challenge: solving large dense linear systems that arise upon discretization. In cases where iterative methods converge rapidly, existing methods that draw on fast summation schemes such as the Fast Multipole Method are highly efficient and well-established. More recently, linear complexity direct solvers that sidestep convergence issues by directly computing an invertible factorization have been developed. However, storage and computation costs are high, which limits their ability to solve large-scale problems in practice. In this work, we introduce a distributed-memory parallel algorithm based on an existing direct solver named ``strong recursive skeletonization factorization.'' Specifically, we apply low-rank compression to certain off-diagonal matrix blocks in a way that minimizes computation and data movement. Compared to iterative algorithms, our method is particularly suitable for problems involving ill-conditioned matrices or multiple right-hand sides. Large-scale numerical experiments are presented to show the performance of our Julia implementation.

math.NA↗

arXiv2024

GrainGNN: A dynamic graph neural network for predicting 3D grain microstructure

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically performed using multicomponent partial differential equations (PDEs) with moving interfaces. The inherent randomness of the PDE initial conditions (grain seeds) necessitates ensemble simulations to predict microstructure statistics, e.g., grain size, aspect ratio, and crystallographic orientation. Currently such ensemble simulations are prohibitively expensive and surrogates are necessary. In GrainGNN, we use a dynamic graph to represent interface motion and topological changes due to grain coarsening. We use a reduced representation of the microstructure using hand-crafted features; we combine pattern finding and altering graph algorithms with two neural networks, a classifier (for topological changes) and a regressor (for interface motion). Both networks have an encoder-decoder architecture; the encoder has a multi-layer transformer long-short-term-memory architecture; the decoder is a single layer perceptron. We evaluate GrainGNN by comparing it to high-fidelity phase field simulations for in-distribution and out-of-distribution grain configurations for solidification under laser power bed fusion conditions. GrainGNN results in 80\%--90\% pointwise accuracy; and nearly identical distributions of scalar quantities of interest (QoI) between phase field and GrainGNN simulations compared using Kolmogorov-Smirnov test. GrainGNN's inference speedup (PyTorch on single x86 CPU) over a high-fidelity phase field simulation (CUDA on a single NVIDIA A100 GPU) is 150$\times$--2000$\times$ for 100-initial grain problem. Further, using GrainGNN, we model the formation of 11,600 grains in 220 seconds on a single CPU core.

cs.CE↗

arXiv2022

CLAIRE -- Parallelized Diffeomorphic Image Registration for Large-Scale Biomedical Imaging Applications

We study the performance of CLAIRE -- a diffeomorphic multi-node, multi-GPU image-registration algorithm, and software -- in large-scale biomedical imaging applications with billions of voxels. At such resolutions, most existing software packages for diffeomorphic image registration are prohibitively expensive. As a result, practitioners first significantly downsample the original images and then register them using existing tools. Our main contribution is an extensive analysis of the impact of downsampling on registration performance. We study this impact by comparing full-resolution registrations obtained with CLAIRE to lower-resolution registrations for synthetic and real-world imaging datasets. Our results suggest that registration at full resolution can yield a superior registration quality -- but not always. For example, downsampling a synthetic image from $1024^3$ to $256^3$ decreases the Dice coefficient from 92% to 79%. However, the differences are less pronounced for noisy or low-contrast high-resolution images. CLAIRE allows us not only to register images of clinically relevant size in a few seconds but also to register images at unprecedented resolution in a reasonable time. The highest resolution considered is CLARITY images of size $2816\times3016\times1162$. To the best of our knowledge, this is the first study on image registration quality at such resolutions.

cs.CV↗

arXiv2022

Overlapping Domain Decomposition Preconditioner for Integral Equations

The discretization of certain integral equations, e.g., the first-kind Fredholm equation of Laplace's equation, leads to symmetric positive-definite linear systems, where the coefficient matrix is dense and often ill-conditioned. We introduce a new preconditioner based on a novel overlapping domain decomposition that can be combined efficiently with fast direct solvers. Empirically, we observe that the condition number of the preconditioned system is $O(1)$, independent of the problem size. Our domain decomposition is designed so that we can construct approximate factorizations of the subproblems efficiently. In particular, we apply the recursive skeletonization algorithm to subproblems associated with every subdomain. We present numerical results on problem sizes up to $16\,384^2$ in 2D and $256^3$ in 3D, which were solved in less than 16 hours and three hours, respectively, on an Intel Xeon Platinum 8280M.

math.NA↗

arXiv2022

Shape dynamics of a red blood cell in Poiseuille flow

We use numerical simulations to study the dynamics of red blood cells (RBCs) in unconfined and confined Poiseuille flow. Previous numerical studies with 3D vesicles have indicated that the slipper shape observed in experiments at high capillary number can be attributed to the bistability due to the interplay of wall push and outward migration tendency at higher viscosity contrasts. In this paper, we study this outward migration and bistability using numerical simulations for 3D capsules and provide phase diagrams of RBC dynamics with and without viscosity contrast. We observe a bistability of slipper and croissants in confined Poiseuille flow with viscosity contrast as observed in experiments.

cond-mat.soft↗

arXiv2021

RCHOL: Randomized Cholesky Factorization for Solving SDD Linear Systems

We introduce a randomized algorithm, namely RCHOL, to construct an approximate Cholesky factorization for a given Laplacian matrix (a.k.a., graph Laplacian). From a graph perspective, the exact Cholesky factorization introduces a clique in the underlying graph after eliminating a row/column. By randomization, RCHOL only retains a sparse subset of the edges in the clique using a random sampling developed by Spielman and Kyng. We prove RCHOL is breakdown-free and apply it to solving large sparse linear systems with symmetric diagonally dominant matrices. In addition, we parallelize RCHOL based on the nested dissection ordering for shared-memory machines. We report numerical experiments that demonstrate the robustness and the scalability of RCHOL. For example, our parallel code scaled up to 64 threads on a single node for solving the 3D Poisson equation, discretized with the 7-point stencil on a $1024\times 1024 \times 1024$ grid, a problem that has one billion unknowns.

math.NA↗

arXiv2021

Ensemble inversion for brain tumor growth models with mass effect

We propose a method for extracting physics-based biomarkers from a single multiparametric Magnetic Resonance Imaging (mpMRI) scan bearing a glioma tumor. We account for mass effect, the deformation of brain parenchyma due to the growing tumor, which on its own is an important radiographic feature but its automatic quantification remains an open problem. In particular, we calibrate a partial differential equation (PDE) tumor growth model that captures mass effect, parameterized by a single scalar parameter, tumor proliferation, migration, while localizing the tumor initiation site. The single-scan calibration problem is severely ill-posed because the precancerous, healthy, brain anatomy is unknown. To address the ill-posedness, we introduce an ensemble inversion scheme that uses a number of normal subject brain templates as proxies for the healthy precancer subject anatomy. We verify our solver on a synthetic dataset and perform a retrospective analysis on a clinical dataset of 216 glioblastoma (GBM) patients. We analyze the reconstructions using our calibrated biophysical model and demonstrate that our solver provides both global and local quantitative measures of tumor biophysics and mass effect. We further highlight the improved performance in model calibration through the inclusion of mass effect in tumor growth models -- including mass effect in the model leads to 10% increase in average dice coefficients for patients with significant mass effect. We further evaluate our model by introducing novel biophysics-based features and using them for survival analysis. Our preliminary analysis suggests that including such features can improve patient stratification and survival prediction.

physics.med-ph↗

arXiv2021

Quantitative in vivo imaging to enable tumor forecasting and treatment optimization

Current clinical decision-making in oncology relies on averages of large patient populations to both assess tumor status and treatment outcomes. However, cancers exhibit an inherent evolving heterogeneity that requires an individual approach based on rigorous and precise predictions of cancer growth and treatment response. To this end, we advocate the use of quantitative in vivo imaging data to calibrate mathematical models for the personalized forecasting of tumor development. In this chapter, we summarize the main data types available from both common and emerging in vivo medical imaging technologies, and how these data can be used to obtain patient-specific parameters for common mathematical models of cancer. We then outline computational methods designed to solve these models, thereby enabling their use for producing personalized tumor forecasts in silico, which, ultimately, can be used to not only predict response, but also optimize treatment. Finally, we discuss the main barriers to making the above paradigm a clinical reality.

q-bio.TO↗

arXiv2020

Calibration of Biophysical Models for tau-Protein Spreading in Alzheimer's Disease from PET-MRI

Aggregates of misfolded tau proteins (or just 'tau' for brevity) play a crucial role in the progression of Alzheimer's disease (AD) as they correlate with cell death and accelerated tissue atrophy. Longitudinal positron emission tomography (PET) scans can be used quantify the extend of abnormal tau spread. Such PET-based image biomarkers are a promising technology for AD diagnosis and prognosis. Here, we propose to calibrate an organ-scale biophysical mathematical model using longitudinal PET scans to extract characteristic growth patterns and spreading of tau. The biophysical model is a reaction-advection-diffusion partial differential equation (PDE) with only two scalar unknown parameters, one representing the spreading (the diffusion part of the PDE) and the other one the growth of tau (the reaction part of the PDE). The advection term captures tissue atrophy and is obtained from diffeomorphic registration of longitudinal magnetic resonance imaging (MRI) scans. We describe the method, present a numerical scheme for the calibration of the growth and spreading parameters, perform a sensitivity study using synthetic data, and we perform a preliminary evaluation on clinical scans from the ADNI dataset. We study whether such model calibration is possible and investigate the sensitivity of such calibration to the time between consecutive scans and the presence of atrophy. Our findings show that despite using only two calibration parameters, the model can reconstruct clinical scans quite accurately. We discovered that small time intervals between scans and the presence of background noise create difficulties. Our reconstructed model fits the data well, yet the study on clinical data also reveals shortcomings of the simplistic model. Interestingly, the parameters show significant variability across patients, an indication that these parameters could be useful biomarkers.

q-bio.QM↗

arXiv2020

Fast Approximation of the Gauss-Newton Hessian Matrix for the Multilayer Perceptron

We introduce a fast algorithm for entry-wise evaluation of the Gauss-Newton Hessian (GNH) matrix for the fully-connected feed-forward neural network. The algorithm has a precomputation step and a sampling step. While it generally requires $O(Nn)$ work to compute an entry (and the entire column) in the GNH matrix for a neural network with $N$ parameters and $n$ data points, our fast sampling algorithm reduces the cost to $O(n+d/ε^2)$ work, where $d$ is the output dimension of the network and $ε$ is a prescribed accuracy (independent of $N$). One application of our algorithm is constructing the hierarchical-matrix (H-matrix) approximation of the GNH matrix for solving linear systems and eigenvalue problems. It generally requires $O(N^2)$ memory and $O(N^3)$ work to store and factorize the GNH matrix, respectively. The H-matrix approximation requires only $O(N r_o)$ memory footprint and $O(N r_o^2)$ work to be factorized, where $r_o \ll N$ is the maximum rank of off-diagonal blocks in the GNH matrix. We demonstrate the performance of our fast algorithm and the H-matrix approximation on classification and autoencoder neural networks.

math.NA↗

arXiv2020

An efficient method for modeling flow in porous media with immersed faults

Modeling flow in geosystems with natural fault is a challenging problem due to low permeability of fault compared to its surrounding porous media. One way to predict the behavior of the flow while taking the effects of fault into account is to use the mixed finite element method. However, the mixed method could be time consuming due to large number of degree of freedom since both pressure and velocity are considered in the system. A new modeling method is presented in this paper. First, we introduce approximations of pressure based on the relation of pressure and velocity. We furthure decouple the approximated pressure from velocity so that it can be solved independently by continuous Galerkin finite element method. The new problem involves less degree of freedom than the mixed method for a given mesh . Moreover, local problem associated with a small subdomain around the fault is additionally solved to increase the accuracy of approximations around fault. Numerical experiments are conducted to examine the accuracy and efficiency of the new method. Results of three-dimensional tests show that our new method is up to 30$\times$ faster than the the mixed method at given $L^2$ pressure error.

math.NA↗

arXiv2020

Multi-Node Multi-GPU Diffeomorphic Image Registration for Large-Scale Imaging Problems

We present a Gauss-Newton-Krylov solver for large deformation diffeomorphic image registration. We extend the publicly available CLAIRE library to multi-node multi-graphics processing unit (GPUs) systems and introduce novel algorithmic modifications that significantly improve performance. Our contributions comprise ($i$) a new preconditioner for the reduced-space Gauss-Newton Hessian system, ($ii$) a highly-optimized multi-node multi-GPU implementation exploiting device direct communication for the main computational kernels (interpolation, high-order finite difference operators and Fast-Fourier-Transform), and ($iii$) a comparison with state-of-the-art CPU and GPU implementations. We solve a $256^3$-resolution image registration problem in five seconds on a single NVIDIA Tesla V100, with a performance speedup of 70% compared to the state-of-the-art. In our largest run, we register $2048^3$ resolution images (25 B unknowns; approximately 152$\times$ larger than the largest problem solved in state-of-the-art GPU implementations) on 64 nodes with 256 GPUs on TACC's Longhorn system.

cs.DC↗

arXiv2020

Multiatlas Calibration of Biophysical Brain Tumor Growth Models with Mass Effect

We present a 3D fully-automatic method for the calibration of partial differential equation (PDE) models of glioblastoma (GBM) growth with mass effect, the deformation of brain tissue due to the tumor. We quantify the mass effect, tumor proliferation, tumor migration, and the localized tumor initial condition from a single multiparameteric Magnetic Resonance Imaging (mpMRI) patient scan. The PDE is a reaction-advection-diffusion partial differential equation coupled with linear elasticity equations to capture mass effect. The single-scan calibration model is notoriously difficult because the precancerous (healthy) brain anatomy is unknown. To solve this inherently ill-posed and ill-conditioned optimization problem, we introduce a novel inversion scheme that uses multiple brain atlases as proxies for the healthy precancer patient brain resulting in robust and reliable parameter estimation. We apply our method on both synthetic and clinical datasets representative of the heterogeneous spatial landscape typically observed in glioblastomas to demonstrate the validity and performance of our methods. In the synthetic data, we report calibration errors (due to the ill-posedness and our solution scheme) in the 10\%-20\% range. In the clinical data, we report good quantitative agreement with the observed tumor and qualitative agreement with the mass effect (for which we do not have a ground truth). Our method uses a minimal set of parameters and provides both global and local quantitative measures of tumor infiltration and mass effect.

q-bio.QM↗

arXiv2020

Stable shapes of three-dimensional vesicles in unconfined and confined Poiseuille flow

We use numerical simulations to study the dynamics of three dimensional vesicles in unconfined and confined Poiseuille flow. Previous numerical studies have shown that when the fluid viscosity inside and outside the vesicle is same (no viscosity contrast), a transition from asymmetric slippers to symmetric parachutes takes place as viscous forcing or capillary number is increased. At higher viscosity contrast, an outward migration tendency has also been observed in unconfined flow simulations. In this paper, we study how the presence of viscosity contrast and confining walls affect the dynamics of vesicles and present phase diagrams for confined Poiseuille flow with and without viscosity contrast. To our knowledge, this is the first study that provides a phase diagram for 3D vesicles with viscosity contrast in confined Poiseuille flow. The confining walls push the vesicle towards the center while the viscosity contrast has the opposite effect. This interplay leads to important differences in the dynamics like bistability at high capillary numbers.

cond-mat.soft↗

arXiv2020

Fast GPU 3D Diffeomorphic Image Registration

3D image registration is one of the most fundamental and computationally expensive operations in medical image analysis. Here, we present a mixed-precision, Gauss--Newton--Krylov solver for diffeomorphic registration of two images. Our work extends the publicly available CLAIRE library to GPU architectures. Despite the importance of image registration, only a few implementations of large deformation diffeomorphic registration packages support GPUs. Our contributions are new algorithms to significantly reduce the run time of the two main computational kernels in CLAIRE: calculation of derivatives and scattered-data interpolation. We deploy (i) highly-optimized, mixed-precision GPU-kernels for the evaluation of scattered-data interpolation, (ii) replace Fast-Fourier-Transform (FFT)-based first-order derivatives with optimized 8th-order finite differences, and (iii) compare with state-of-the-art CPU and GPU implementations. As a highlight, we demonstrate that we can register $256^3$ clinical images in less than 6 seconds on a single NVIDIA Tesla V100. This amounts to over 20$\times$ speed-up over the current version of CLAIRE and over 30$\times$ speed-up over existing GPU implementations.

cs.DC↗

arXiv2020

Integrated Biophysical Modeling and Image Analysis: Application to Neuro-Oncology

Central nervous system (CNS) tumors come with the vastly heterogeneous histologic, molecular and radiographic landscape, rendering their precise characterization challenging. The rapidly growing fields of biophysical modeling and radiomics have shown promise in better characterizing the molecular, spatial, and temporal heterogeneity of tumors. Integrative analysis of CNS tumors, including clinically-acquired multi-parametric magnetic resonance imaging (mpMRI) and the inverse problem of calibrating biophysical models to mpMRI data, assists in identifying macroscopic quantifiable tumor patterns of invasion and proliferation, potentially leading to improved (i) detection/segmentation of tumor sub-regions, and (ii) computer-aided diagnostic/prognostic/predictive modeling. This paper presents a summary of (i) biophysical growth modeling and simulation, (ii) inverse problems for model calibration, (iii) their integration with imaging workflows, and (iv) their application on clinically-relevant studies. We anticipate that such quantitative integrative analysis may even be beneficial in a future revision of the World Health Organization (WHO) classification for CNS tumors, ultimately improving patient survival prospects.

q-bio.QM↗

arXiv2020

Automatic MRI-Driven Model Calibration for Advanced Brain Tumor Progression Analysis

Our objective is the calibration of mathematical tumor growth models from a single multiparametric scan. The target problem is the analysis of preoperative Glioblastoma (GBM) scans. To this end, we present a fully automatic tumor-growth calibration methodology that integrates a single-species reaction-diffusion partial differential equation (PDE) model for tumor progression with multiparametric Magnetic Resonance Imaging (mpMRI) scans to robustly extract patient specific biomarkers i.e., estimates for (i) the tumor cell proliferation rate, (ii) the tumor cell migration rate, and (iii) the original, localized site(s) of tumor initiation. Our method is based on a sparse reconstruction algorithm for the tumor initial location (TIL). This problem is particularly challenging due to nonlinearity, ill-posedeness, and ill conditioning. We propose a coarse-to-fine multi-resolution continuation scheme with parameter decomposition to stabilize the inversion. We demonstrate robustness and practicality of our method by applying the proposed method to clinical data of 206 GBM patients. We analyze the extracted biomarkers and relate tumor origin with patient overall survival by mapping the former into a common atlas space. We present preliminary results that suggest improved accuracy for prediction of patient overall survival when a set of imaging features is augmented with estimated biophysical parameters. All extracted features, tumor initial positions, and biophysical growth parameters are made publicly available for further analysis. To our knowledge, this is the first fully automatic scheme that can handle multifocal tumors and can localize the TIL to a few millimeters.

physics.med-ph↗