AI-assisted Automated Workflow for Real-time X-ray Ptychography Data Analysis via Federated Resources

We present an end-to-end automated workflow that uses large-scale remote compute resources and an embedded GPU platform at the edge to enable AI/ML-accelerated real-time analysis of data collected for x-ray ptychography. Ptychography is a lensless method that is being used to image samples through a simultaneous numerical inversion of a large number of diffraction patterns from adjacent overlapping scan positions. This acquisition method can enable nanoscale imaging with x-rays and electrons, but this often requires very large experimental datasets and commensurately high turnaround times, which can limit experimental capabilities such as real-time experimental steering and low-latency monitoring. In this work, we introduce a software system that can automate ptychography data analysis tasks. We accelerate the data analysis pipeline by using a modified version of PtychoNN -- an ML-based approach to solve phase retrieval problem that shows two orders of magnitude speedup compared to traditional iterative methods. Further, our system coordinates and overlaps different data analysis tasks to minimize synchronization overhead between different stages of the workflow. We evaluate our workflow system with real-world experimental workloads from the 26ID beamline at Advanced Photon Source and ThetaGPU cluster at Argonne Leadership Computing Resources.

SOLAR: A Highly Optimized Data Loading Framework for Distributed Training of CNN-based Scientific Surrogates

CNN-based surrogates have become prevalent in scientific applications to replace conventional time-consuming physical approaches. Although these surrogates can yield satisfactory results with significantly lower computation costs over small training datasets, our benchmarking results show that data-loading overhead becomes the major performance bottleneck when training surrogates with large datasets. In practice, surrogates are usually trained with high-resolution scientific data, which can easily reach the terabyte scale. Several state-of-the-art data loaders are proposed to improve the loading throughput in general CNN training; however, they are sub-optimal when applied to the surrogate training. In this work, we propose SOLAR, a surrogate data loader, that can ultimately increase loading throughput during the training. It leverages our three key observations during the benchmarking and contains three novel designs. Specifically, SOLAR first generates a pre-determined shuffled index list and accordingly optimizes the global access order and the buffer eviction scheme to maximize the data reuse and the buffer hit rate. It then proposes a tradeoff between lightweight computational imbalance and heavyweight loading workload imbalance to speed up the overall training. It finally optimizes its data access pattern with HDF5 to achieve a better parallel I/O throughput. Our evaluation with three scientific surrogates and 32 GPUs illustrates that SOLAR can achieve up to 24.4X speedup over PyTorch Data Loader and 3.52X speedup over state-of-the-art data loaders.

Deep learning at the edge enables real-time streaming ptychographic imaging

Coherent microscopy techniques provide an unparalleled multi-scale view of materials across scientific and technological fields, from structural materials to quantum devices, from integrated circuits to biological cells. Driven by the construction of brighter sources and high-rate detectors, coherent X-ray microscopy methods like ptychography are poised to revolutionize nanoscale materials characterization. However, associated significant increases in data and compute needs mean that conventional approaches no longer suffice for recovering sample images in real-time from high-speed coherent imaging experiments. Here, we demonstrate a workflow that leverages artificial intelligence at the edge and high-performance computing to enable real-time inversion on X-ray ptychography data streamed directly from a detector at up to 2 kHz. The proposed AI-enabled workflow eliminates the sampling constraints imposed by traditional ptychography, allowing low dose imaging using orders of magnitude less data than required by traditional methods.

Scalable and accurate multi-GPU based image reconstruction of large-scale ptychography data

While the advances in synchrotron light sources, together with the development of focusing optics and detectors, allow nanoscale ptychographic imaging of materials and biological specimens, the corresponding experiments can yield terabyte-scale large volumes of data that can impose a heavy burden on the computing platform. While Graphical Processing Units (GPUs) provide high performance for such large-scale ptychography datasets, a single GPU is typically insufficient for analysis and reconstruction. Several existing works have considered leveraging multiple GPUs to accelerate the ptychographic reconstruction. However, they utilize only Message Passing Interface (MPI) to handle the communications between GPUs. It poses inefficiency for the configuration that has multiple GPUs in a single node, especially while processing a single large projection, since it provides no optimizations to handle the heterogeneous GPU interconnections containing both low-speed links, e.g., PCIe, and high-speed links, e.g., NVLink. In this paper, we provide a multi-GPU implementation that can effectively solve large-scale ptychographic reconstruction problem with optimized performance on intra-node multi-GPU. We focus on the conventional maximum-likelihood reconstruction problem using conjugate-gradient (CG) for the solution and propose a novel hybrid parallelization model to address the performance bottlenecks in CG solver. Accordingly, we develop a tool called PtyGer (Ptychographic GPU(multiple)-based reconstruction), implementing our hybrid parallelization model design. The comprehensive evaluation verifies that PtyGer can fully preserve the original algorithm's accuracy while achieving outstanding intra-node GPU scalability.

Deep Learning Accelerated Light Source Experiments

Experimental protocols at synchrotron light sources typically process and validate data only after an experiment has completed, which can lead to undetected errors and cannot enable online steering. Real-time data analysis can enable both detection of, and recovery from, errors, and optimization of data acquisition. However, modern scientific instruments, such as detectors at synchrotron light sources, can generate data at GBs/sec rates. Data processing methods such as the widely used computational tomography usually require considerable computational resources, and yield poor quality reconstructions in the early stages of data acquisition when available views are sparse. We describe here how a deep convolutional neural network can be integrated into the real-time streaming tomography pipeline to enable better-quality images in the early stages of data acquisition. Compared with conventional streaming tomography processing, our method can significantly improve tomography image quality, deliver comparable images using only 32% of the data needed for conventional streaming processing, and save 68% experiment time for data acquisition.

TomoGAN: Low-Dose X-Ray Tomography with Generative Adversarial Networks

Synchrotron-based x-ray tomography is a noninvasive imaging technique that allows for reconstructing the internal structure of materials at high spatial resolutions. Here we present TomoGAN, a novel denoising technique based on generative adversarial networks, for improving the quality of reconstructed images for low-dose imaging conditions, as at smaller length scales where higher radiation doses are required to resolve sample features. Our trained model, unlike other machine-learning-based solutions, is generic: it can be applied to many datasets collected at varying experimental conditions. We evaluate our approach in two photon-budget-limited experimental conditions: (1) sufficient number of low-dose projections (based on Nyquist sampling), and (2) insufficient or limited number of high-dose projections. In both cases, angular sampling is assumed to be isotropic, and the photon budget throughout the experiment is fixed based on the maximum allowable radiation dose. Evaluation with both simulated and experimental datasets shows that our approach can reduce noise in reconstructed images significantly, improving the structural similarity score for simulation and experimental data with ground truth from 0.18 to 0.9 and from 0.18 to 0.41, respectively. Furthermore, the quality of the reconstructed images with filtered back projection followed by our denoising approach exceeds that of reconstructions with simultaneous iterative reconstruction.