Modern recordings of neural activity provide diverse observations of neurons across brain areas, behavioral conditions, and subjects; presenting an exciting opportunity to reveal the fundamentals of brain-wide dynamics. Current analysis methods, however, often fail to fully harness the richness of such data, as they provide either uninterpretable representations (e.g., via deep networks) or oversimplify models (e.g., by assuming stationary dynamics or analyzing each session independently). Here, instead of regarding asynchronous neural recordings that lack alignment in neural identity or brain areas as a limitation, we leverage these diverse views into the brain to learn a unified model of neural dynamics. Specifically, we assume that brain activity is driven by multiple hidden global sub-circuits. These sub-circuits represent global basis interactions between neural ensembles—functional groups of neurons—such that the time-varying decomposition of these sub-circuits defines how the ensembles' interactions evolve over time non-stationarily and non-linearly. We discover the neural ensembles underlying non-simultaneous observations, along with their non-stationary evolving interactions, with our new model, **CREIMBO** (**C**ross-**R**egional **E**nsemble **I**nteractions in **M**ulti-view **B**rain **O**bservations). CREIMBO identifies the hidden composition of per-session neural ensembles through novel graph-driven dictionary learning and models the ensemble dynamics on a low-dimensional manifold spanned by a sparse time-varying composition of the global sub-circuits. Thus, CREIMBO disentangles overlapping temporal neural processes while preserving interpretability due to the use of a shared underlying sub-circuit basis. Moreover, CREIMBO distinguishes session-specific computations from global (session-invariant) ones by identifying session covariates and variations in sub-circuit activations. We demonstrate CREIMBO's ability to recover true components in synthetic data, and uncover meaningful brain dynamics in human high-density electrode recordings, including cross-subject neural mechanisms as well as inter- vs. intra-region dynamical motifs. Furthermore, using mouse whole-brain recordings, we show CREIMBO's ability to discover dynamical interactions that capture task and behavioral variables and meaningfully align with the biological importance of the brain areas they represent.

Contour trees describe the topology of level sets in scalar fields and are widely used in topological data analysis and visualization. A main challenge of utilizing contour trees for large-scale scientific data is their computation at scale using high-performance computing. To address this challenge, recent work has introduced distributed hierarchical contour trees for distributed computation and storage of contour trees. However, effective use of these distributed structures in analysis and visualization requires subsequent computation of geometric properties and branch decomposition to support contour extraction and exploration. In this work, we introduce distributed algorithms for augmentation, hypersweeps, and branch decomposition that enable parallel computation of geometric properties, and support the use of distributed contour trees as query structures for scientific exploration. We evaluate the parallel performance of these algorithms and apply them to identify and extract important contours for scientific visualization.

Contour trees are used for topological data analysis in scientific visualization. While originally computed with serial algorithms, recent work has introduced a vector-parallel algorithm. However, this algorithm is relatively slow for fully augmented contour trees which are needed for many practical data analysis tasks. We therefore introduce a representation called the hyperstructure that enables efficient searches through the contour tree and use it to construct a fully augmented contour tree in data parallel, with performance on average 6 times faster than the state-of-the-art parallel algorithm in the TTK topological toolkit.

As data sets grow to exascale, automated data analysis and visualization are increasingly important, to intermediate human understanding and to reduce demands on disk storage via in situ analysis. Trends in architecture of high performance computing systems necessitate analysis algorithms to make effective use of combinations of massively multicore and distributed systems. One of the principal analytic tools is the contour tree, which analyses relationships between contours to identify features of more than local importance. Unfortunately, the predominant algorithms for computing the contour tree are explicitly serial, and founded on serial metaphors, which has limited the scalability of this form of analysis. While there is some work on distributed contour tree computation, and separately on hybrid GPU-CPU computation, there is no efficient algorithm with strong formal guarantees on performance allied with fast practical performance. We report the first shared SMP algorithm for fully parallel contour tree computation, with formal guarantees of O(lg V lg t) parallel steps and O(V lg V) work for data with V samples and t contour tree supernodes, and implementations with more than 30× parallel speed up on both CPU using TBB and GPU using Thrust and up 70× speed up compared to the serial sweep and merge algorithm.

Many applications are increasingly becoming I/O-bound. To improve scalability, analytical models of parallel I/O performance are often consulted to determine possible I/O optimizations. However, I/O performance modeling has predominantly focused on applications that directly issue I/O requests to a parallel file system or a local storage device. These I/O models are not directly usable by applications that access data through standardized I/O libraries, such as HDF5, FITS, and NetCDF, because a single I/O request to an object can trigger a cascade of I/O operations to different storage blocks. The I/O performance characteristics of applications that rely on these libraries is a complex function of the underlying data storage model, user-configurable parameters and object-level access patterns. As a consequence, I/O optimization is predominantly an ad-hoc process that is performed by application developers, who are often domain scientists with limited desire to delve into nuances of the storage hierarchy of modern computers. This paper presents an analytical cost model to predict the end-to-end execution time of applications that perform I/O through established array management libraries. The paper focuses on the HDF5 and Zarr array libraries, as examples of I/O libraries with radically different storage models: HDF5 stores every object in one file, while Zarr creates multiple files to store different objects. We find that accessing array objects via these I/O libraries introduces new overheads and optimizations. Specifically, in addition to I/O time, it is crucial to model the cost of transforming data to a particular storage layout (memory copy cost), as well as model the benefit of accessing a software cache. We evaluate the model on real applications that process observations (neuroscience) and simulation results (plasma physics). The evaluation on three HPC clusters reveals that I/O accounts for as little as 10% of the execution time in some cases, and hence models that only focus on I/O performance cannot accurately capture the performance of applications that use standard array storage libraries. In parallel experiments, our model correctly predicts the fastest storage library between HDF5 and Zarr 94% of the time, in contrast with 70% of the time for a cutting-edge I/O model.

A ubiquitous problem in aggregating data across different experimental and observational data sources is a lack of software infrastructure that enables flexible and extensible standardization of data and metadata. To address this challenge, we developed HDMF, a hierarchical data modeling framework for modern science data standards. With HDMF, we separate the process of data standardization into three main components: (1) data modeling and specification, (2) data I/O and storage, and (3) data interaction and data APIs. To enable standards to support the complex requirements and varying use cases throughout the data life cycle, HDMF provides object mapping infrastructure to insulate and integrate these various components. This approach supports the flexible development of data standards and extensions, optimized storage backends, and data APIs, while allowing the other components of the data standards ecosystem to remain stable. To meet the demands of modern, large-scale science data, HDMF provides advanced data I/O functionality for iterative data write, lazy data load, and parallel I/O. It also supports optimization of data storage via support for chunking, compression, linking, and modular data storage. We demonstrate the application of HDMF in practice to design NWB 2.0 [13], a modern data standard for collaborative science across the neurophysiology community.

Mass spectrometry imaging (MSI) is a transformative imaging method that supports the untargeted, quantitative measurement of the chemical composition and spatial heterogeneity of complex samples with broad applications in life sciences, bioenergy, and health. While MSI data can be routinely collected, its broad application is currently limited by the lack of easily accessible analysis methods that can process data of the size, volume, diversity, and complexity generated by MSI experiments. The development and application of cutting-edge analytical methods is a core driver in MSI research for new scientific discoveries, medical diagnostics, and commercial-innovation. However, the lack of means to share, apply, and reproduce analyses hinders the broad application, validation, and use of novel MSI analysis methods. To address this central challenge, we introduce the Berkeley Analysis and Storage Toolkit (BASTet), a novel framework for shareable and reproducible data analysis that supports standardized data and analysis interfaces, integrated data storage, data provenance, workflow management, and a broad set of integrated tools. Based on BASTet, we describe the extension of the OpenMSI mass spectrometry imaging science gateway to enable web-based sharing, reuse, analysis, and visualization of data analyses and derived data products. We demonstrate the application of BASTet and OpenMSI in practice to identify and compare characteristic substructures in the mouse brain based on their chemical composition measured via MSI.

As scientific simulations and experiments move toward extremely large scales and generate massive amounts of data, the data access performance of analytic applications becomes crucial. A mismatch often happens between write and read patterns of data accesses, typically resulting in poor read performance. Data layout reorganization has been used to improve the locality of data accesses. However, current data reorganizations are static and focus on generating a single (or set of) optimized layouts that rely on prior knowledge of exact future access patterns. We propose a framework that dynamically recognizes the data usage patterns, replicates the data of interest in multiple reorganized layouts that would benefit common read patterns, and makes runtime decisions on selecting a favorable layout for a given read pattern. This framework supports reading individual elements and chunks of a multi-dimensional array of variables. Our pattern-driven layout selection strategy achieves multi-fold speedups compared to reading from the original dataset.

Plasma-based particle accelerators can produce and sustain thousands of times stronger acceleration fields than conventional particle accelerators, providing a potential solution to the problem of the growing size and cost of conventional particle accelerators. To facilitate scientific knowledge discovery from the ever growing collections of accelerator simulation data generated by accelerator physicists to investigate next-generation plasma-based particle accelerator designs, we describe a novel approach for automatic detection and classification of particle beams and beam substructures due to temporal differences in the acceleration process, here called acceleration features. The automatic feature detection in combination with a novel visualization tool for fast, intuitive, query-based exploration of acceleration features enables an effective top-down data exploration process, starting from a high-level, feature-based view down to the level of individual particles. We describe the application of our analysis in practice to analyze simulations of single pulse and dual and triple colliding pulse accelerator designs, and to study the formation and evolution of particle beams, to compare substructures of a beam, and to investigate transverse particle loss.

Petascale plasma physics simulations have recently entered the regime of simulating trillions of particles. These unprecedented simulations generate massive amounts of data, posing significant challenges in storage, analysis, and visualization. In this paper, we present parallel I/O, analysis, and visualization results from a VPIC trillion particle simulation running on 120,000 cores, which produces ~30TB of data for a single timestep. We demonstrate the successful application of H5Part, a particle data extension of parallel HDF5, for writing the dataset at a significant fraction of system peak I/O rates. To enable efficient analysis, we develop hybrid parallel FastQuery to index and query data using multi-core CPUs on distributed memory hardware. We show good scalability results for the FastQuery implementation using up to 10,000 cores. Finally, we apply this indexing/query-driven approach to facilitate the first-ever analysis and visualization of the trillion particle dataset.

Modern scientific datasets present numerous data management and analysis challenges. State-of-the-art index and query technologies are critical for facilitating interactive exploration of large datasets, but numerous challenges remain in terms of designing a system for processing general scientific datasets. The system needs to be able to run on distributed multi-core platforms, efficiently utilize underlying I/O infrastructure, and scale to massive datasets.

The recent development of methods for extracting precise measurements of spatial gene expression patterns from three-dimensional (3D) image data opens the way for new analyses of the complex gene regulatory networks controlling animal development. We present an integrated visualization and analysis framework that supports user-guided data clustering to aid exploration of these new complex data sets. The interplay of data visualization and clustering-based data classification leads to improved visualization and enables a more detailed analysis than previously possible. We discuss 1) the integration of data clustering and visualization into one framework, 2) the application of data clustering to 3D gene expression data, 3) the evaluation of the number of clusters k in the context of 3D gene expression clustering, and 4) the improvement of overall analysis quality via dedicated postprocessing of clustering results based on visualization. We discuss the use of this framework to objectively define spatial pattern boundaries and temporal profiles of genes and to analyze how mRNA patterns are controlled by their regulatory transcription factors.

During animal development, complex patterns of gene expression provide positional information within the embryo. To better understand the underlying gene regulatory networks, the Berkeley Drosophila Transcription Network Project (BDTNP) has developed methods that support quantitative computational analysis of three-dimensional (3D) gene expression in early Drosophila embryos at cellular resolution. We introduce PointCloudXplore (PCX), an interactive visualization tool that supports visual exploration of relationships between different genes' expression using a combination of established visualization techniques. Two aspects of gene expression are of particular interest: 1) gene expression patterns defined by the spatial locations of cells expressing a gene and 2) relationships between the expression levels of multiple genes. PCX provides users with two corresponding classes of data views: 1) Physical Views based on the spatial relationships of cells in the embryo and 2) Abstract Views that discard spatial information and plot expression levels of multiple genes with respect to each other. Cell Selectors highlight data associated with subsets of embryo cells within a View. Using linking, these selected cells can be viewed in multiple representations. We describe PCX as a 3D gene expression visualization tool and provide examples of how it has been used by BDTNP biologists to generate new hypotheses.

Laser wakefield particle accelerators have shown the potential to generate electric fields thousands of times higher than those of conventional accelerators. The resulting extremely short particle acceleration distance could yield a potential new compact source of energetic electrons and radiation, with wide applications from medicine to physics. Physicists investigate laser-plasma internal dynamics by running particle-in-cell simulations; however, this generates a large dataset that requires time-consuming, manual inspection by experts in order to detect key features such as beam formation. This paper describes a framework to automate the data analysis and classification of simulation data. First, we propose a new method to identify locations with high density of particles in the space-time domain, based on maximum extremum point detection on the particle distribution. We analyze high density electron regions using a lifetime diagram by organizing and pruning the maximum extrema as nodes in a minimum spanning tree. Second, we partition the multivariate data using fuzzy clustering to detect time steps in a experiment that may contain a high quality electron beam. Finally, we combine results from fuzzy clustering and bunch lifetime analysis to estimate spatially confined beams. We demonstrate our algorithms successfully on four different simulation datasets.

One of the central challenges in modern science is the need to quickly derive knowledge and understanding from large, complex collections of data. We present a new approach that deals with this challenge by combining and extending techniques from high performance visual data analysis and scientific data management. This approach is demonstrated within the context of gaining insight from complex, time-varying datasets produced by a laser wakefield accelerator simulation. Our approach leverages histogram-based parallel coordinates for both visual information display as well as a vehicle for guiding a data mining operation. Data extraction and subsetting are implemented with state-of-the-art index/query technology. This approach, while applied here to accelerator science, is generally applicable to a broad set of science applications, and is implemented in a production-quality visual data analysis infrastructure. We conduct a detailed performance analysis and demonstrate good scalability on a distributed memory Cray XT4 system.

To allow a more rigorous understanding of animal gene regulatory networks, the Berkeley Drosophila Transcription Network Project (BDTNP) has developed a suite of methods that support quantitative, computational analysis of three-dimensional (3D) gene expression patterns with cellular resolution in early Drosophila embryos. Here we report the first components of a visualization tool, PointCloudXplore, that allows the relationships between different gene’s expression to be analyzed using the BDTNP’s datasets. PointCloudXplore uses the established visualization techniques of multiple views, brushing, and linking to support the analysis of high-dimensional datasets that describe many genes’ expression. Each of the views in PointCloud- Xplore shows a different gene expression data property. Brushing is used to select and emphasize data associated with defined subsets of embryo cells within a view. Linking is used to show in additional views the expression data for a group of cells that have first been highlighted as a brush in a single view, allowing further data subset properties to be determined. In PointCloudXplore, physical views of the data are linked to parallel coordinates. Physical views show the spatial relationships between different genes’ expression patterns within the embryo. Parallel coordinates, on the other hand, show only some features of each gene’s expression, but allow simultaneous analysis of data for many more genes than would be possible in a physical view. We have developed several extensions to standard parallel coordinates to facilitate brushing the visualization of 3D gene expression data.