Jeffrey Donatelli

Dinesh Kumar, Jeffrey Donatelli

Model-Based Iterative Reconstruction (MBIR) is important because direct methods, such as Filtered Back-Projection (FBP) can introduce significant noise and artifacts in sparse-angle tomography, especially for time-evolving samples. Although MBIR produces high-quality reconstructions through prior-informed optimization, its computational cost has traditionally limited its broader adoption. In previous work, we addressed this limitation by expressing the Radon transform and its adjoint using non-uniform fast Fourier transforms (NUFFTs), reducing computational complexity relative to conventional projection-based methods. We further accelerated computation by employing a multi-GPU system for parallel processing. In this work, we further accelerate our Fourier-domain framework, by introducing four main strategies: (1) a reformulation of the MBIR forward and adjoint operators that exploits their multi-level Toeplitz structure for efficient Fourier-domain computation; (2) an improved initialization strategy that uses back-projected data filtered with a standard ramp filter as the starting estimate; (3) a hierarchical multi-resolution reconstruction approach that first solves the problem on coarse grids and progressively transitions to finer grids using Lanczos interpolation; and (4) a distributed-memory implementation using MPI that enables near-linear scaling on large high-performance computing (HPC) systems. Together, these innovations significantly reduce iteration counts, improve parallel efficiency, and make high-quality MBIR reconstruction practical for large-scale tomographic imaging. These advances open the door to near-real-time MBIR for applications such as in situ, in operando, and time-evolving experiments.

Harinarayan Krishnan, Shubhabrata Mukerjee, Jeffrey Donatelli et al.

The increasing complexity of modern computational environments often burdens researchers with infrastructure management, authentication protocols, and container deployments. We present Sci-Orchestra, a layered orchestration framework designed to fully automate experimental workflows, allowing scientists to prioritize scientific discovery over backend operations. By abstracting execution through an API-driven interface, the system assumes responsibility for secure authentication, resource management, and scalable deployment across diverse high-performance computing environments using Kubernetes architectures. A key innovation of Sci-Orchestra is its autonomous marketplace, which serves as a catalyst for cross-institutional collaboration. Through an intuitive user interface, researchers can rapidly deploy and share specialized services via simple selections, eliminating the need for complex installations and technical setups. This modular infrastructure is specifically designed to facilitate industry partnerships as it provides a secure execution environment and allows external collaborators to test and validate proprietary tools without the need for source-code exchange. This ``black-box'' interoperability protects intellectual property while enabling seamless integration into broader scientific pipelines, ultimately accelerating the transition from laboratory prototypes to industrial-scale applications.

Daniela Ushizima, Guilherme Melo dos Santos, Zineb Sordo et al.

For over half a century, the computer mouse has been the primary tool for interacting with digital data, yet it remains a limiting factor in exploring complex, multi-scale scientific images. Traditional 2D visualization methods hinder intuitive analysis of inherently 3D structures. Virtual Reality (VR) offers a transformative alternative, providing immersive, interactive environments that enhance data comprehension. This article introduces ASCRIBE-VR, a VR platform of Autonomous Solutions for Computational Research with Immersive Browsing \& Exploration, which integrates AI-driven algorithms with scientific images. ASCRIBE-VR enables multimodal analysis, structural assessments, and immersive visualization, supporting scientific visualization of advanced datasets such as X-ray CT, Magnetic Resonance, and synthetic 3D imaging. Our VR tools, compatible with Meta Quest, can consume the output of our AI-based segmentation and iterative feedback processes to enable seamless exploration of large-scale 3D images. By merging AI-generated results with VR visualization, ASCRIBE-VR enhances scientific discovery, bridging the gap between computational analysis and human intuition in materials research, connecting human-in-the-loop with digital twins.

Hsing-Yin Chang, Elliott Slaughter, Seema Mirchandaney et al.

The Linac Coherent Light Source (LCLS) is an X- ray free electron laser (XFEL) facility enabling the study of the structure and dynamics of single macromolecules. A major upgrade will bring the repetition rate of the X-ray source from 120 to 1 million pulses per second. Exascale high performance computing (HPC) capabilities will be required to process the corresponding data rates. We present SpiniFEL, an application used for structure determination of proteins from single-particle imaging (SPI) experiments. An emerging technique for imaging individual proteins and other large molecular complexes by outrunning radiation damage, SPI breaks free from the need for crystallization (which is difficult for some proteins) and allows for imaging molecular dynamics at near ambient conditions. SpiniFEL is being developed to run on supercomputers in near real-time while an experiment is taking place, so that the feedback about the data can guide the data collection strategy. We describe here how we reformulated the mathematical framework for parallelizable implementation and accelerated the most compute intensive parts of the application. We also describe the use of Pygion, a Python interface for the Legion task-based programming model and compare to our existing MPI+GPU implementation.