SCI Publications

Physics-informed machine learning (PIML) as a means of solving partial differential equations (PDE) has garnered much attention in the Computational Science and Engineering (CS&E) world. This topic encompasses a broad array of methods and models aimed at solving a single or a collection of PDE problems, called multitask learning. PIML is characterized by the incorporation of physical laws into the training process of machine learning models in lieu of large data when solving PDE problems. Despite the overall success of this collection of methods, it remains incredibly difficult to analyze, benchmark, and generally compare one approach to another. Using Kolmogorov n-widths as a measure of effectiveness of approximating functions, we judiciously apply this metric in the comparison of various multitask PIML architectures. We compute lower accuracy bounds and analyze the model's learned basis functions on various PDE problems. This is the first objective metric for comparing multitask PIML architectures and helps remove uncertainty in model validation from selective sampling and overfitting. We also identify avenues of improvement for model architectures, such as the choice of activation function, which can drastically affect model generalization to "worst-case" scenarios, which is not observed when reporting task-specific errors. We also incorporate this metric into the optimization process through regularization, which improves the models' generalizability over the multitask PDE problem.

Interactive visualization can support fluid exploration but is often limited to predetermined tasks. Scripting can support a vast range of queries but may be more cumbersome for free-form exploration. Embedding interactive visualization in scripting environments, such as computational notebooks, provides an opportunity to leverage the strengths of both direct manipulation and scripting. We investigate interactive visualization design methodology, choices, and strategies under this paradigm through a design study of calling context trees used in performance analysis, a field which exemplifies typical exploratory data analysis workflows with Big Data and hard to define problems. We first produce a formal task analysis assigning tasks to graphical or scripting contexts based on their specificity, frequency, and suitability. We then design a notebook-embedded interactive visualization and validate it with intended users. In a follow-up study, we present participants with multiple graphical and scripting interaction modes to elicit feedback about notebook-embedded visualization design, finding consensus in support of the interaction model. We report and reflect on observations regarding the process and design implications for combining visualization and scripting in notebooks.

Asynchronous task-based systems offer the possibility of making it easier to take advantage of scalable heterogeneous architectures. This paper extends the previous work, demonstrating how Hedgehog, a dataflow graph-based model developed at the National Institute of Standards and Technology, can be used to obtain high performance for numerical linear algebraic operations as a starting point for complex algorithms. While the results were promising, it was unclear how to scale them to larger matrices and compute node counts. The aim here is to show how the new, improved algorithm inspired by DPLASMA performs equally well using Hedgehog. The results are compared against the leading library DPLASMA to illustrate the performance of different asynchronous dataflow models. The work demonstrates that using general-purpose, high-level abstractions, such as Hedgehog’s dataflow graphs, makes it possible to achieve similar performance to the specialized linear algebra codes such as DPLASMA.

Over the past two decades Biomedical Engineering has emerged as a major discipline that bridges societal needs of human health care with the development of novel technologies. Every medical institution is now equipped at varying degrees of sophistication with the ability to monitor human health in both non-invasive and invasive modes. The multiple scales at which human physiology can be interrogated provide a profound perspective on health and disease. We are at the nexus of creating “avatars” (herein defined as an extension of “digital twins”) of human patho/physiology to serve as paradigms for interrogation and potential intervention. Motivated by the emergence of these new capabilities, the IEEE Engineering in Medicine and Biology Society, the Departments of Biomedical Engineering at Johns Hopkins University and Bioengineering at University of California at San Diego sponsored an interdisciplinary workshop to define the grand challenges that face biomedical engineering and the mechanisms to address these challenges. The Workshop identified five grand challenges with cross-cutting themes and provided a roadmap for new technologies, identified new training needs, and defined the types of interdisciplinary teams needed for addressing these challenges. The themes presented in this paper include: 1) accumedicine through creation of avatars of cells, tissues, organs and whole human; 2) development of smart and responsive devices for human function augmentation; 3) exocortical technologies to understand brain function and treat neuropathologies; 4) the development of approaches to harness the human immune system for health and wellness; and 5) new strategies to engineer genomes and cells.

In this perspective paper, we introduce a paradigm-shifting approach that combines the power of FAIR Digital Objects (FDO) with the National Science Data Fabric (NSDF), defining a new era of data accessibility, scientific discovery, and education. Integrating FDOs into the NSDF opens doors to overcoming substantial data access barriers and facilitating the extraction of machine-actionable metadata aligned with FAIR principles. Our augmented NSDF empowers the exchange of massive climate simulations and streamlines materials science workflows. This paper lays the foundation for an inclusive, web-centric, and network-first design, democratizing data access and fostering unprecedented opportunities for research and collaboration within the scientific community.

Statistical Shape Modeling (SSM) is an effective method for quantitatively analyzing anatomical variations within populations. However, its utility is limited by the need for manual segmentations of anatomies, a task that relies on the scarce expertise of medical professionals. Recent advances in deep learning have provided a promising approach that automatically generates statistical representations from unsegmented images. Once trained, these deep learning-based models eliminate the need for manual segmentation for new subjects. Nonetheless, most current methods still require manual pre-alignment of image volumes and specifying a bounding box around the target anatomy prior for inference, resulting in a partially manual inference process. Recent approaches facilitate anatomy localization but only estimate statistical representations at the population level. However, they cannot delineate anatomy directly in images and are limited to modeling a single anatomy. Here, we introduce MASSM, a novel end-to-end deep learning framework that simultaneously localizes multiple anatomies in an image, estimates population-level statistical representations, and delineates each anatomy. Our findings emphasize the crucial role of local correspondences, showcasing their indispensability in providing superior shape information for medical imaging tasks.

Visualization design studies bring together visualization researchers and domain experts to address yet unsolved data analysis challenges stemming from the needs of the domain experts. Typically, the visualization researchers lead the design study process and implementation of any visualization solutions. This setup leverages the visualization researchers' knowledge of methodology, design, and programming, but the availability to synchronize with the domain experts can hamper the design process. We consider an alternative setup where the domain experts take the lead in the design study, supported by the visualization experts. In this study, the domain experts are computer architecture experts who simulate and analyze novel computer chip designs. These chips rely on a Network-on-Chip (NOC) to connect components. The experts want to understand how the chip designs perform and what in the design led to their performance. To aid this analysis, we develop Vis4Mesh, a visualization system that provides spatial, temporal, and architectural context to simulated NOC behavior. Integration with an existing computer architecture visualization tool enables architects to perform deep-dives into specific architecture component behavior. We validate Vis4Mesh through a case study and a user study with computer architecture researchers. We reflect on our design and process, discussing advantages, disadvantages, and guidance for engaging in a domain expert-led design studies.

The state of the melt region as well as the temperature field are critical indicators reflecting the stability of the process and subsequent product quality in selective laser sintering (SLS). The present study compares various simulation models for analyzing melt pool morphologies, specifically considering their complex transient evolution. While thermal fluid dynamic simulations offer comprehensive insights into melt regions, their inherent high computational time demand is a drawback. In SLS, the polymer's high viscosity and low conductivity limit liquid flow, thereby promoting a slow evolution of the melt region formation. Based on this observation, utilizing low-complexity pure heat conduction simulation can be adequate for describing melt region morphologies as compared to the more complex thermal fluid dynamic simulations. In the present work, we propose such a purely conduction based finite element (FE) model and use it in combination with an AI-powered partial differential equation (PDE) solver based on a parametric physics-informed neural network (PINN). We specifically conduct the simulations for the sintering process, where large thermal gradients are present, with the parametric PINN based model, whereas we employ the finite element method (FEM) for the cooling phase in which gradients and cooling rates are several orders lower, thus enabling the prediction of sintering temperature and melt region morphology under various configurations. The combined hybrid model demonstrates less than 7% deviation in temperatures and less than 1% in melt pool sizes as compared to the pure FEM-based models, with faster computational times of 0.7 s for sintering and 20 min for cooling. Moreover, the hybrid model is utilized for multi-track simulation with parametric variations with the purpose of optimizing the manufacturing process. Our model provides an approach to determine the most suitable combinations of settings that enhance manufacturing speed while preventing issues such as lack of fusion and material degradation.

Nine in 10 road traffic deaths occur in low- and middle-income countries (LMICs). Despite this disproportionate burden, few studies have examined built environment correlates of road traffic injury in these settings, including in Latin America. We examined road traffic collisions in Bogotá, Colombia, occurring between 2015 and 2019, and assessed the association between neighborhood-level built environment features and pedestrian injury and death. We used descriptive statistics to characterize all police-reported road traffic collisions that occurred in Bogotá between 2015 and 2019. Cluster detection was used to identify spatial clustering of pedestrian collisions. Adjusted multivariate Poisson regression models were fit to examine associations between several neighborhood-built environment features and rate of pedestrian road traffic injury and death. A total of 173,443 police-reported traffic collisions occurred in Bogotá between 2015 and 2019. Pedestrians made up about 25% of road traffic injuries and 50% of road traffic deaths in Bogotá between 2015 and 2019. Pedestrian collisions were spatially clustered in the southwestern region of Bogotá. Neighborhoods with more street trees (RR, 0.90; 95% CI, 0.82–0.98), traffic signals (0.89, 0.81–0.99), and bus stops (0.89, 0.82–0.97) were associated with lower pedestrian road traffic deaths. Neighborhoods with greater density of large roads were associated with higher pedestrian injury. Our findings highlight the potential for pedestrian-friendly infrastructure to promote safer interactions between pedestrians and motorists in Bogotá and in similar urban contexts globally.

Statistical shape modeling (SSM) enables population-based quantitative analysis of anatomical shapes, informing clinical diagnosis. Deep learning approaches predict correspondence-based SSM directly from unsegmented 3D images but require calibrated uncertainty quantification, motivating Bayesian formulations. Variational information bottleneck DeepSSM (VIB-DeepSSM) is an effective, principled framework for predicting probabilistic shapes of anatomy from images with aleatoric uncertainty quantification. However, VIB is only half-Bayesian and lacks epistemic uncertainty inference. We derive a fully Bayesian VIB formulation from both the probably approximately correct (PAC)-Bayes and variational inference perspectives. We demonstrate the efficacy of two scalable approaches for Bayesian VIB with epistemic uncertainty: concrete dropout and batch ensemble. Additionally, we introduce a novel combination of the two that further enhances uncertainty calibration via multimodal marginalization. Experiments on synthetic shapes and left atrium data demonstrate that the fully Bayesian VIB network predicts SSM from images with improved uncertainty reasoning without sacrificing accuracy.

Statistical Shape Modeling (SSM) is a valuable tool for investigating and quantifying anatomical variations within populations of anatomies. However, traditional correspondence-based SSM generation methods require a time-consuming re-optimization process each time a new subject is added to the cohort, making the inference process prohibitive for clinical research. Additionally, they require complete geometric proxies (e.g., high-resolution binary volumes or surface meshes) as input shapes to construct the SSM. Unordered 3D point cloud representations of shapes are more easily acquired from various medical imaging practices (e.g., thresholded images and surface scanning). Point cloud deep networks have recently achieved remarkable success in learning permutation-invariant features for different point cloud tasks (e.g., completion, semantic segmentation, classification). However, their application to learning SSM from point clouds is to-date unexplored. In this work, we demonstrate that existing point cloud encoder-decoder-based completion networks can provide an untapped potential for SSM, capturing population-level statistical representations of shapes while reducing the inference burden and relaxing the input requirement. We discuss the limitations of these techniques to the SSM application and suggest future improvements. Our work paves the way for further exploration of point cloud deep learning for SSM, a promising avenue for advancing shape analysis literature and broadening SSM to diverse use cases.

We introduce Point2SSM, a novel unsupervised learning approach that can accurately construct correspondence-based statistical shape models (SSMs) of anatomy directly from point clouds. SSMs are crucial in clinical research for analyzing the population-level morphological variation in bones and organs. However, traditional methods for creating SSMs have limitations that hinder their widespread adoption, such as the need for noise-free surface meshes or binary volumes, reliance on assumptions or predefined templates, and simultaneous optimization of the entire cohort leading to lengthy inference times given new data. Point2SSM overcomes these barriers by providing a data-driven solution that infers SSMs directly from raw point clouds, reducing inference burdens and increasing applicability as point clouds are more easily acquired. Deep learning on 3D point clouds has seen recent success in unsupervised representation learning, point-to-point matching, and shape correspondence; however, their application to constructing SSMs of anatomies is largely unexplored. In this work, we benchmark state-of-the-art point cloud deep networks on the task of SSM and demonstrate that they are not robust to the challenges of anatomical SSM, such as noisy, sparse, or incomplete input and significantly limited training data. Point2SSM addresses these challenges via an attention-based module that provides correspondence mappings from learned point features. We demonstrate that the proposed method significantly outperforms existing networks in terms of both accurate surface sampling and correspondence, better capturing population-level statistics.

Deep learning based methods for automatic organ segmentation have shown promise in aiding diagnosis and treatment planning. However, quantifying and understanding the uncertainty associated with model predictions is crucial in critical clinical applications. While many techniques have been proposed for epistemic or model-based uncertainty estimation, it is unclear which method is preferred in the medical image analysis setting. This paper presents a comprehensive benchmarking study that evaluates epistemic uncertainty quantification methods in organ segmentation in terms of accuracy, uncertainty calibration, and scalability. We provide a comprehensive discussion of the strengths, weaknesses, and out-of-distribution detection capabilities of each method as well as recommendations for future improvements. These findings contribute to the development of reliable and robust models that yield accurate segmentations while effectively quantifying epistemic uncertainty.

Earthquake early warning systems use synthetic data from simulation frameworks like MudPy to train models for predicting the magnitudes of large earthquakes. MudPy, although powerful, has limitations: a lengthy simulation time to generate the required data, lack of user-friendliness, and no platform for discovering and sharing its data. We introduce FakeQuakes DAGMan Workflow (FDW), which utilizes Open Science Grid (OSG) for parallel computations to accelerate and streamline MudPy simulations. FDW significantly reduces runtime and increases throughput compared to a single-machine setup. Using FDW, we also explore partitioned parallel HTCondor DAGMan workflows to enhance OSG efficiency. Additionally, we investigate leveraging cyberinfrastructure, such as Virtual Data Collaboratory (VDC), for enhancing MudPy and OSG. Specifically, we simulate using Cloud bursting policies to enforce FDW job-offloading to VDC during OSG peak demand, addressing shared resource issues and user goals; we also discuss VDC’s value in facilitating a platform for broad access to MudPy products.

A common research process in visualization is for visualization researchers to collaborate with domain experts to solve particular applied data problems. While there is existing guidance and expertise around how to structure collaborations to strengthen research contributions, there is comparatively little guidance on how to navigate the implications of, and power produced through the socio-technical entanglements of collaborations. In this paper, we qualitatively analyze refective interviews of past participants of collaborations from multiple perspectives: visualization graduate students, visualization professors, and domain collaborators. We juxtapose the perspectives of these individuals, revealing tensions about the tools that are built and the relationships that are formed — a complex web of competing motivations. Through the lens of matters of care, we interpret this web, concluding with considerations that both trouble and necessitate reformation of current patterns around collaborative work in visualization design studies to promote more equitable, useful, and care-ful outcomes.

Modeling fluid flow and transport in heterogeneous systems is often challenged by unknown parameters that vary in space. In inverse
modeling, measurement data are used to estimate these parameters. Due to the spatial variability of these unknown parameters in
heterogeneous systems (e.g., permeability or diffusivity), the inverse problem is ill-posed and infinite solutions are possible. Physics-informed
neural networks (PINN) have become a popular approach for solving inverse problems. However, in inverse problems in heterogeneous sys-
tems, PINN can be sensitive to hyperparameters and can produce unrealistic patterns. Motivated by the concept of ensemble learning and
variance reduction in machine learning, we propose an ensemble PINN (ePINN) approach where an ensemble of parallel neural networks is
used and each sub-network is initialized with a meaningful pattern of the unknown parameter. Subsequently, these parallel networks provide
a basis that is fed into a main neural network that is trained using PINN. It is shown that an appropriately selected set of patterns can guide
PINN in producing more realistic results that are relevant to the problem of interest. To assess the accuracy of this approach, inverse trans-
port problems involving unknown heat conductivity, porous media permeability, and velocity vector fields were studied. The proposed
ePINN approach was shown to increase the accuracy in inverse problems and mitigate the challenges associated with non-uniqueness.

Although deep learning has achieved remarkable success in various scientific machine learning applications, its black-box nature poses concerns regarding interpretability and generalization capabilities beyond the training data. Interpretability is crucial and often desired in modeling physical systems. Moreover, acquiring extensive datasets that encompass the entire range of input features is challenging in many physics-based learning tasks, leading to increased errors when encountering out-of-distribution (OOD) data. In this work, motivated by the field of functional data analysis (FDA), we propose generalized functional linear models as an interpretable surrogate for a trained deep learning model. We demonstrate that our model could be trained either based on a trained neural network (post-hoc interpretation) or directly from training data (interpretable operator learning). A library of generalized functional linear models with different kernel functions is considered and sparse regression is used to discover an interpretable surrogate model that could be analytically presented. We present test cases in solid mechanics, fluid mechanics, and transport. Our results demonstrate that our model can achieve comparable accuracy to deep learning and can improve OOD generalization while providing more transparency and interpretability. Our study underscores the significance of interpretability in scientific machine learning and showcases the potential of functional linear models as a tool for interpreting and generalizing deep learning.

Visualization and analysis of multivariate data and their uncertainty are top research challenges in data visualization. Constructing fiber surfaces is a popular technique for multivariate data visualization that generalizes the idea of level-set visualization for univariate data to multivariate data. In this paper, we present a statistical framework to quantify positional probabilities of fibers extracted from uncertain bivariate fields. Specifically, we extend the state-of-the-art Gaussian models of uncertainty for bivariate data to other parametric distributions (e.g., uniform and Epanechnikov) and more general nonparametric probability distributions (e.g., histograms and kernel density estimation) and derive corresponding spatial probabilities of fibers. In our proposed framework, we leverage Green’s theorem for closed-form computation of fiber probabilities when bivariate data are assumed to have independent parametric and nonparametric noise. Additionally, we present a nonparametric approach combined with numerical integration to study the positional probability of fibers when bivariate data are assumed to have correlated noise. For uncertainty analysis, we visualize the derived probability volumes for fibers via volume rendering and extracting level sets based on probability thresholds. We present the utility of our proposed techniques via experiments on synthetic and simulation datasets

Statistical shape modeling (SSM) is an enabling quantitative tool to study anatomical shapes in various medical applications. However, directly using 3D images in these applications still has a long way to go. Recent deep learning methods have paved the way for reducing the substantial preprocessing steps to construct SSMs directly from unsegmented images. Nevertheless, the performance of these models is not up to the mark. Inspired by multiscale/multiresolution learning, we propose a new training strategy, progressive DeepSSM, to train image-to-shape deep learning models. The training is performed in multiple scales, and each scale utilizes the output from the previous scale. This strategy enables the model to learn coarse shape features in the first scales and gradually learn detailed fine shape features in the later scales. We leverage shape priors via segmentation-guided multi-task learning and employ deep supervision loss to ensure learning at each scale. Experiments show the superiority of models trained by the proposed strategy from both quantitative and qualitative perspectives. This training methodology can be employed to improve the stability and accuracy of any deep learning method for inferring statistical representations of anatomies from medical images and can be adopted by existing deep learning methods to improve model accuracy and training stability.

Proper orthogonal decomposition (POD) allows reduced-order modeling of complex dynamical systems at a substantial level, while maintaining a high degree of accuracy in modeling the underlying dynamical systems. Advances in machine learning algorithms enable learning POD-based dynamics from data and making accurate and fast predictions of dynamical systems. This paper extends the recently proposed heavy-ball neural ODEs (HBNODEs) (Xia et al. NeurIPS, 2021] for learning data-driven reduced-order models (ROMs) in the POD context, in particular, for learning dynamics of time-varying coefficients generated by the POD analysis on training snapshots constructed by solving full-order models. HBNODE enjoys several practical advantages for learning POD-based ROMs with theoretical guarantees, including 1) HBNODE can learn long-range dependencies effectively from sequential observations, which is crucial for learning intrinsic patterns from sequential data, and 2) HBNODE is computationally efficient in both training and testing. We compare HBNODE with other popular ROMs on several complex dynamical systems, including the von Kármán Street flow, the Kurganov-Petrova-Popov equation, and the one-dimensional Euler equations for fluids modeling.