B.A. Orkild, J.A. Bergquist, E.N. Paccione, M. Lange, E. Kwan, B. Hunt, R. MacLeod, A. Narayan, R. Ranjan. A Grid Search of Fibrosis Thresholds for Uncertainty Quantification in Atrial Flutter Simulations, In Computing in Cardiology, 2023.
Atypical Atrial Flutter (AAF) is the most common cardiac arrhythmia to develop following catheter ablation for atrial fibrillation. Patient-specific computational simulations of propagation have shown promise in prospectively predicting AAF reentrant circuits and providing useful insight to guide successful ablation procedures. These patient-specific models require a large number of inputs, each with an unknown amount of uncertainty. Uncertainty quantification (UQ) is a technique to assess how variability in a set of input parameters can affect the output of a model. However, modern UQ techniques, such as polynomial chaos expansion, require a well-defined output to map to the inputs. In this study, we aimed to explore the sensitivity of simulated reentry to the selection of fibrosis threshold in patient-specific AAF models. We utilized the image intensity ratio (IIR) method to set the fibrosis threshold in the LGE-MRI from a single patient with prior ablation. We found that the majority of changes to the duration of reentry occurred within an IIR range of 1.01 to 1.39, and that there was a large amount of variability in the resulting arrhythmia. This study serves as a starting point for future UQ studies to investigate the nonlinear relationship between fibrosis threshold and the resulting arrhythmia in AAF models.
T. A. J. Ouermi, R. M Kirby, M. Berzins.
HiPPIS A High-Order Positivity-Preserving Mapping Software for Structured Meshes, In ACM Trans. Math. Softw, ACM, Nov, 2023.
Polynomial interpolation is an important component of many computational problems. In several of these computational problems, failure to preserve positivity when using polynomials to approximate or map data values between meshes can lead to negative unphysical quantities. Currently, most polynomial-based methods for enforcing positivity are based on splines and polynomial rescaling. The spline-based approaches build interpolants that are positive over the intervals in which they are defined and may require solving a minimization problem and/or system of equations. The linear polynomial rescaling methods allow for high-degree polynomials but enforce positivity only at limited locations (e.g., quadrature nodes). This work introduces open-source software (HiPPIS) for high-order data-bounded interpolation (DBI) and positivity-preserving interpolation (PPI) that addresses the limitations of both the spline and polynomial rescaling methods. HiPPIS is suitable for approximating and mapping physical quantities such as mass, density, and concentration between meshes while preserving positivity. This work provides Fortran and Matlab implementations of the DBI and PPI methods, presents an analysis of the mapping error in the context of PDEs, and uses several 1D and 2D numerical examples to demonstrate the benefits and limitations of HiPPIS.
Dynamic Data-Driven Application Systems for Reservoir Simulation-Based Optimization: Lessons Learned and Future Trends, In Handbook of Dynamic Data Driven Applications Systems: Volume 2, Springer International Publishing, pp. 287--330. 2023.
Since its introduction in the early 2000s, the Dynamic Data-Driven Applications Systems (DDDAS) paradigm has served as a powerful concept for continuously improving the quality of both models and data embedded in complex dynamical systems. The DDDAS unifying concept enables capabilities to integrate multiple sources and scales of data, mathematical and statistical algorithms, advanced software infrastructures, and diverse applications into a dynamic feedback loop. DDDAS has not only motivated notable scientific and engineering advances on multiple fronts, but it has been also invigorated by the latest technological achievements in artificial intelligence, cloud computing, augmented reality, robotics, edge computing, Internet of Things (IoT), and Big Data. Capabilities to handle more data in a much faster and smarter fashion is paving the road for expanding automation capabilities. The purpose of this chapter is to review the fundamental components that have shaped reservoir-simulation-based optimization in the context of DDDAS. The foundations of each component will be systematically reviewed, followed by a discussion on current and future trends oriented to highlight the outstanding challenges and opportunities of reservoir management problems under the DDDAS paradigm. Moreover, this chapter should be viewed as providing pathways for establishing a synergy between renewable energy and oil and gas industry with the advent of the DDDAS method.
Toward Democratizing Access to Science Data: Introducing the National Data Platform, In IEEE 19th International Conference on e-Science, IEEE, 2023.
Open and equitable access to scientific data is essential to addressing important scientific and societal grand challenges, and to research enterprise more broadly. This paper discusses the importance and urgency of open and equitable data access, and explores the barriers and challenges to such access. It then introduces the vision and architecture of the National Data Platform, a recently launched project aimed at catalyzing an open, equitable and extensible data ecosystem.
This article summarizes the vision, roadmap, and implementation plan for a National Artificial Intelligence Research Resource that aims to provide a widely accessible cyberinfrastructure for artificial intelligence R&D, with the overarching goal of bridging the resource–access divide.
Physics-informed neural networks (PINNs) as a means of discretizing partial differential equations (PDEs) are garnering much attention in the Computational Science and Engineering (CS&E) world. At least two challenges exist for PINNs at present: an understanding of accuracy and convergence characteristics with respect to tunable parameters and identification of optimization strategies that make PINNs as efficient as other computational science tools. The cost of PINNs training remains a major challenge of Physics-informed Machine Learning (PiML) – and, in fact, machine learning (ML) in general. This paper is meant to move towards addressing the latter through the study of PINNs on new tasks, for which parameterized PDEs provides a good testbed application as tasks can be easily defined in this context. Following the ML world, we introduce metalearning of PINNs with application to parameterized PDEs. By introducing metalearning and transfer learning concepts, we can greatly accelerate the PINNs optimization process. We present a survey of model-agnostic metalearning, and then discuss our model-aware metalearning applied to PINNs as well as implementation considerations and algorithmic complexity. We then test our approach on various canonical forward parameterized PDEs that have been presented in the emerging PINNs literature.
M. Penwarden, A.D. Jagtap, S. Zhe, G.E. Karniadakis, R.M. Kirby. A unified scalable framework for causal sweeping strategies for Physics-Informed Neural Networks (PINNs) and their temporal decompositions, Subtitled arXiv:2302.14227v1, 2023.
Physics-informed neural networks (PINNs) as a means of solving partial differential equations (PDE) have garnered much attention in the Computational Science and Engineering (CS&E) world. However, a recent topic of interest is exploring various training (i.e., optimization) challenges – in particular, arriving at poor local minima in the optimization landscape results in a PINN approximation giving an inferior, and sometimes trivial, solution when solving forward time-dependent PDEs with no data. This problem is also found in, and in some sense more difficult, with domain decomposition strategies such as temporal decomposition using XPINNs. To address this problem, we first enable a general categorization for previous causality methods, from which we identify a gap (e.g., opportunity) in the previous approaches. We then furnish examples and explanations for different training challenges, their cause, and how they relate to information propagation and temporal decomposition. We propose a solution to fill this gap by reframing these causality concepts into a generalized information propagation framework in which any prior method or combination of methods can be described. This framework is easily modifiable via user parameters in the open-source code accompanying this paper. Our unified framework moves toward reducing the number of PINN methods to consider and the reimplementation and retuning cost for thorough comparisons rather than increasing it. Using the idea of information propagation, we propose a new stacked-decomposition method that bridges the gap between time-marching PINNs and XPINNs. We also introduce significant computational speed-ups by using transfer learning concepts to initialize subnetworks in the domain and loss tolerance-based propagation for the subdomains. Finally, we formulate a new time-sweeping collocation point algorithm inspired by the previous PINNs causality literature, which our framework can still describe, and provides a significant computational speed-up via reduced-cost collocation point segmentation. The proposed methods overcome training challenges in PINNs and XPINNs for time-dependent PDEs by respecting the causality in multiple forms and improving scalability by limiting the computation required per optimization iteration. Finally, we provide numerical results for these methods on baseline PDE problems for which unmodified PINNs and XPINNs struggle to train.
C. Peters, T. Patel, W. Usher, C R. Johnson.
Ray Tracing Spherical Harmonics Glyphs, In Vision, Modeling, and Visualization, The Eurographics Association, 2023.
Spherical harmonics glyphs are an established way to visualize high angular resolution diffusion imaging data. Starting from a unit sphere, each point on the surface is scaled according to the value of a linear combination of spherical harmonics basis functions. The resulting glyph visualizes an orientation distribution function. We present an efficient method to render these glyphs using ray tracing. Our method constructs a polynomial whose roots correspond to ray-glyph intersections. This polynomial has degree 2k + 2 for spherical harmonics bands 0, 2, . . . , k. We then find all intersections in an efficient and numerically stable fashion through polynomial root finding. Our formulation also gives rise to a simple formula for normal vectors of the glyph. Additionally, we compute a nearly exact axis-aligned bounding box to make ray tracing of these glyphs even more efficient. Since our method finds all intersections for arbitrary rays, it lets us perform sophisticated shading and uncertainty visualization. Compared to prior work, it is faster, more flexible and more accurate.
This letter proposes multitask learning as a regularization method for segmentation tasks in seismic images. We examine application-specific auxiliary tasks, such as the estimation/detection of horizons, dip angle, and amplitude that geophysicists consider relevant for identification of channels (a geological feature), which is currently done through painstaking outlining by qualified experts. We show that multitask training helps in better generalization on test datasets with very similar and different structure/statistics. In such settings, we also show that multitask learning performs better on unseen datasets relative to the baseline.
M. Shao, T. Tasdizen, S. Joshi. Analyzing the Domain Shift Immunity of Deep Homography Estimation, Subtitled arXiv:2304.09976v1, 2023.
Homography estimation is a basic image-alignment method in many applications. Recently, with the development of convolutional neural networks (CNNs), some learning based approaches have shown great success in this task. However, the performance across different domains has never been researched. Unlike other common tasks (e.g., classification, detection, segmentation), CNN based homography estimation models show a domain shift immunity, which means a model can be trained on one dataset and tested on another without any transfer learning. To explain this unusual performance, we need to determine how CNNs estimate homography. In this study, we first show the domain shift immunity of different deep homography estimation models. We then use a shallow network with a specially designed dataset to analyze the features used for estimation. The results show that networks use low-level texture information to estimate homography. We also design some experiments to compare the performance between different texture densities and image features distorted on some common datasets to demonstrate our findings. Based on these findings, we provide an explanation of the domain shift immunity of deep homography estimation.
N. Shingde, M. Berzins, T. Blattner, W. Keyrouz, A. Bardakoff. Extending Hedgehog’s dataflow graphs to multi-node GPU architectures, In Workshop on Asynchronous Many-Task Systems and Applications (WAMTA23), 2023.
Asynchronous task-based systems offer the possibility of making it easier to take advantage of scalable heterogeneous architectures.
This paper extends the National Institute of Standards and Technology’s Hedgehog dataflow graph models, which target a single high-end
compute node, to run on a cluster by borrowing aspects of Uintah’s cluster-scale task graphs and applying them to a sample implementation
of matrix multiplication. These results are compared to implementations using the leading libraries, SLATE and DPLASMA, for illustrative purposes only. The motivation behind this work is to demonstrate that using general purpose high-level abstractions, such as Hedgehog’s dataflow graphs, does not negatively impact performance.
K. Shukla, V. Oommen, A. Peyvan, M. Penwarden, L. Bravo, A. Ghoshal, R.M. Kirby, G. Karniadakis. Deep neural operators can serve as accurate surrogates for shape optimization: A case study for airfoils, Subtitled arXiv:2302.00807v1, 2023.
Deep neural operators, such as DeepONets, have changed the paradigm in high-dimensional nonlinear regression from function regression to (differential) operator regression, paving the way for significant changes in computational engineering applications. Here, we investigate the use of DeepONets to infer flow fields around unseen airfoils with the aim of shape optimization, an important design problem in aerodynamics that typically taxes computational resources heavily. We present results which display little to no degradation in prediction accuracy, while reducing the online optimization cost by orders of magnitude. We consider NACA airfoils as a test case for our proposed approach, as their shape can be easily defined by the four-digit parametrization. We successfully optimize the constrained NACA four-digit problem with respect to maximizing the lift-to-drag ratio and validate all results by comparing them to a high-order CFD solver. We find that DeepONets have low generalization error, making them ideal for generating solutions of unseen shapes. Specifically, pressure, density, and velocity fields are accurately inferred at a fraction of a second, hence enabling the use of general objective functions beyond the maximization of the lift-to-drag ratio considered in the current work.
K. Shukla, V. Oommen, A. Peyvan, M. Penwarden, N. Plewacki, L. Bravo, A. Ghoshal, R.M. Kirby, G. Karniadakis.
Deep neural operators as accurate surrogates for shape optimization, In Engineering Applications of Artificial Intelligence, Vol. 129, pp. 107615. 2023.
Deep neural operators, such as DeepONet, have changed the paradigm in high-dimensional nonlinear regression, paving the way for significant generalization and speed-up in computational engineering applications. Here, we investigate the use of DeepONet to infer flow fields around unseen airfoils with the aim of shape constrained optimization, an important design problem in aerodynamics that typically taxes computational resources heavily. We present results that display little to no degradation in prediction accuracy while reducing the online optimization cost by orders of magnitude. We consider NACA airfoils as a test case for our proposed approach, as the four-digit parameterization can easily define their shape. We successfully optimize the constrained NACA four-digit problem with respect to maximizing the lift-to-drag ratio and validate all results by comparing them to a high-order CFD solver. We find that DeepONets have a low generalization error, making them ideal for generating solutions of unseen shapes. Specifically, pressure, density, and velocity fields are accurately inferred at a fraction of a second, hence enabling the use of general objective functions beyond the maximization of the lift-to-drag ratio considered in the current work. Finally, we validate the ability of DeepONet to handle a complex 3D waverider geometry at hypersonic flight by inferring shear stress and heat flux distributions on its surface at unseen angles of attack. The main contribution of this paper is a modular integrated design framework that uses an over-parametrized neural operator as a surrogate model with good generalizability coupled seamlessly with multiple optimization solvers in a plug-and-play mode.
TEMA project is a Horizon Europe funded project that aims at addressing Natural Disaster Management by the use of sophisticated Cloud-Edge Continuum infrastructures by means of data analysis algorithms wrapped in Serverless functions deployed on a distributed infrastructure according to a Federated Learning scheduler that constantly monitors the infrastructure in search of the best way to satisfy required QoS constraints. In this paper, we discuss the advantages of Serverless workflow and how they can be used and monitored to natively trigger complex algorithm pipelines in the continuum, dynamically placing and relocating them taking into account incoming IoT data, QoS constraints, and the current status of the continuum infrastructure. Therefore we presented the Urgent Function Enabler (UFE) platform, a fully distributed architecture able to define, spread, and manage FaaS functions, using local IOT data managed using the Fiware ecosystem and a computing infrastructure composed of mobile and stable nodes.
K.M.A. Sultan, B. Orkild, A. Morris, E. Kholmovski, E. Bieging, E. Kwan, R. Ranjan, E. DiBella, s. Elhabian. Two-Stage Deep Learning Framework for Quality Assessment of Left Atrial Late Gadolinium Enhanced MRI Images, Subtitled arXiv:2310.08805v1, 2023.
Accurate assessment of left atrial fibrosis in patients with atrial fibrillation relies on high-quality 3D late gadolinium enhancement (LGE) MRI images. However, obtaining such images is challenging due to patient motion, changing breathing patterns, or sub-optimal choice of pulse sequence parameters. Automated assessment of LGE-MRI image diagnostic quality is clinically significant as it would enhance diagnostic accuracy, improve efficiency, ensure standardization, and contributes to better patient outcomes by providing reliable and high-quality LGE-MRI scans for fibrosis quantification and treatment planning. To address this, we propose a two-stage deep-learning approach for automated LGE-MRI image diagnostic quality assessment. The method includes a left atrium detector to focus on relevant regions and a deep network to evaluate diagnostic quality. We explore two training strategies, multi-task learning, and pretraining using contrastive learning, to overcome limited annotated data in medical imaging. Contrastive Learning result shows about 4%, and 9% improvement in F1-Score and Specificity compared to Multi-Task learning when there’s limited data.
T. Sun, D. Li, B. Wang. On the Decentralized Stochastic Gradient Descent with Markov Chain Sampling, In IEEE Transactions on Signal Processing, IEEE, July, 2023.
The decentralized stochastic gradient method emerges as a promising solution for solving large-scale machine learning problems. This paper studies the decentralized Markov chain gradient descent (DMGD), a variant of the decentralized stochastic gradient method, which draws random samples along the trajectory of a Markov chain. DMGD arises when obtaining independent samples is costly or impossible, excluding the use of the traditional stochastic gradient algorithms. Specifically, we consider the DMGD over a connected graph, where each node only communicates with its neighbors by sending and receiving the intermediate results. We establish both ergodic and nonergodic convergence rates of DMGD, which elucidate the critical dependencies on the topology of the graph that connects all nodes and the mixing time of the Markov chain. We further numerically verify the sample efficiency of DMGD.
J. Tate, Z. Liu, J.A. Bergquist, S. Rampersad, D. White, C. Charlebois, L. Rupp, D. Brooks, R. MacLeod, A. Narayan. UncertainSCI: A Python Package for Noninvasive Parametric Uncertainty Quantification of Simulation Pipelines, In Journal of Open Source Software, Vol. 8, No. 90, 2023.
We have developed UncertainSCI (UncertainSCI, 2020) as an open-source tool designed to make modern uncertainty quantification (UQ) techniques more accessible in biomedical simulation applications. UncertainSCI is implemented in Python with a noninvasive interface to meet our software design goals of 1) numerical accuracy, 2) simple application programming interface (API), 3) adaptability to many applications and methods, and 4) interfacing with diverse simulation software. Using a Python implementation in UncertainSCI allowed us to utilize the popularity and low barrier-to-entry of Python and its common packages and to leverage the built-in integration and support for Python in common simulation software packages and languages. Additionally, we used noninvasive UQ techniques and created a similarly noninvasive interface to external modeling software that can be called in diverse ways, depending on the complexity and level of Python integration in the external simulation pipeline. We have developed and included examples applying UncertainSCI to relatively simple 1D simulations implemented in Python, and to bioelectric field simulations implemented in external software packages, which demonstrate the use of UncertainSCI and the effectiveness of the architecture and implementation in achieving our design goals. UnceratainSCI differs from similar software, notably UQLab, Uncertainpy, and Simnibs, in that it can be efficiently and non-invasively used with external simulation software, specifically with high resolution 3D simulations often used in Bioelectric field simulations. Figure 1 illustrates the use of UncertainSCI in computing UQ with modeling pipelines for bioelectricity simulations
Separating algorithms from their computation schedule has become a de facto solution to tackle the challenges of developing high performance code on modern heterogeneous architectures. Common approaches include Domain-specific languages (DSLs) which provide familiar APIs to domain experts, code generation frameworks that automate the generation of fast and portable code, and runtime systems that manage threads for concurrency and parallelism. In this paper, we present the Halide code generation framework for Phylanx distributed array processing platform. This extension enables compile-time optimization of Phylanx primitives for target architectures. To accomplish this, (1) we implemented new Phylanx primitives using Halide, and (2) partially exported Halide's thread pool API to carry out parallelism on HPX (Phylanx's runtime) threads. (3) showcased HPX performance analysis tools made available to Halide applications. The evaluation of the work has been done in two steps. First, we compare the performance of Halide applications running on its native runtime with that of the new HPX backend to verify there is no cost associated with using HPX threads. Next, we compare performances of a number of original implementations of Phylanx primitives against the new ones in Halide to verify performance and portability benefits of Halide in the context of Phylanx.
Z. Wang, T. M. Athawale, K. Moreland, J. Chen, C. R. Johnson, D. Pugmire.
FunMC2: A Filter for Uncertainty Visualization of Marching Cubes on Multi-Core Devices, In Eurographics Symposium on Parallel Graphics and Visualization, 2023.
Visualization is an important tool for scientists to extract understanding from complex scientific data. Scientists need to understand the uncertainty inherent in all scientific data in order to interpret the data correctly. Uncertainty visualization has been an active and growing area of research to address this challenge. Algorithms for uncertainty visualization can be expensive, and research efforts have been focused mainly on structured grid types. Further, support for uncertainty visualization in production tools is limited. In this paper, we adapt an algorithm for computing key metrics for visualizing uncertainty in Marching Cubes (MC) to multi-core devices and present the design, implementation, and evaluation for a Filter for uncertainty visualization of Marching Cubes on Multi-Core devices (FunMC2). FunMC2 accelerates the uncertainty visualization of MC significantly, and it is portable across multi-core CPUs and GPUs. Evaluation results show that FunMC2 based on OpenMP runs around 11× to 41× faster on multi-core CPUs than the corresponding serial version using one CPU core. FunMC2 based on a single GPU is around 5× to 9× faster than FunMC2 running by OpenMP. Moreover, FunMC2 is flexible enough to process ensemble data with both structured and unstructured mesh types. Furthermore, we demonstrate that FunMC2 can be seamlessly integrated as a plugin into ParaView, a production visualization tool for post-processing.