2015

A. Gyulassy, A. Knoll, K. C. Lau, Bei Wang, P. T. Bremer, M. E. Papka, L. A. Curtiss, V. Pascucci.
**“Morse-Smale Analysis of Ion Diffusion for DFT Battery Materials Simulations,”** In *Topology-Based Methods in Visualization (TopoInVis)*, 2015.

*Ab initio* molecular dynamics (AIMD) simulations are increasingly useful in modeling, optimizing and synthesizing materials in energy sciences. In solving Schrodinger's equation, they generate the electronic structure of the simulated atoms as a scalar field. However, methods for analyzing these volume data are not yet common in molecular visualization. The Morse-Smale complex is a proven, versatile tool for topological analysis of scalar fields. In this paper, we apply the discrete Morse-Smale complex to analysis of first-principles battery materials simulations. We consider a carbon nanosphere structure used in battery materials research, and employ Morse-Smale decomposition to determine the possible lithium ion diffusion paths within that structure. Our approach is novel in that it uses the wavefunction itself as opposed distance fields, and that we analyze the 1-skeleton of the Morse-Smale complex to reconstruct our diffusion paths. Furthermore, it is the first application where specific motifs in the graph structure of the complete 1-skeleton define features, namely carbon rings with specific valence. We compare our analysis of DFT data with that of a distance field approximation, and discuss implications on larger classical molecular dynamics simulations.

S. Liu, D. Maljovec, Bei Wang, P. T. Bremer, V. Pascucci.
**“Visualizing High-Dimensional Data: Advances in the Past Decade,”** In *State of The Art Report*, *Eurographics Conference on Visualization (EuroVis)*, 2015.

Massive simulations and arrays of sensing devices, in combination with increasing computing resources, have generated large, complex, high-dimensional datasets used to study phenomena across numerous fields of study. Visualization plays an important role in exploring such datasets. We provide a comprehensive survey of advances in high-dimensional data visualization over the past 15 years. We aim at providing actionable guidance for data practitioners to navigate through a modular view of the recent advances, allowing the creation of new visualizations along the enriched information visualization pipeline and identifying future opportunities for visualization research.

S. Liu, Bei Wang, J. J. Thiagarajan, P. T. Bremer, V. Pascucci.
**“Visual Exploration of High-Dimensional Data through Subspace Analysis and Dynamic Projections,”** In *Computer Graphics Forum*, Vol. 34, No. 3, Wiley-Blackwell, pp. 271--280. June, 2015.

DOI: 10.1111/cgf.12639

We introduce a novel interactive framework for visualizing and exploring high-dimensional datasets based on subspace analysis and dynamic projections. We assume the high-dimensional dataset can be represented by a mixture of low-dimensional linear subspaces with mixed dimensions, and provide a method to reliably estimate the intrinsic dimension and linear basis of each subspace extracted from the subspace clustering. Subsequently, we use these bases to define unique 2D linear projections as viewpoints from which to visualize the data. To understand the relationships among the different projections and to discover hidden patterns, we connect these projections through dynamic projections that create smooth animated transitions between pairs of projections. We introduce the view transition graph, which provides flexible navigation among these projections to facilitate an intuitive exploration. Finally, we provide detailed comparisons with related systems, and use real-world examples to demonstrate the novelty and usability of our proposed framework.

2014

H. Bhatia, V. Pascucci, R.M. Kirby, P.-T. Bremer.
**“Extracting Features from Time-Dependent Vector Fields Using Internal Reference Frames,”** In *Computer Graphics Forum*, Vol. 33, No. 3, pp. 21--30. June, 2014.

DOI: 10.1111/cgf.12358

Extracting features from complex, time-dependent flow fields remains a significant challenge despite substantial research efforts, especially because most flow features of interest are defined with respect to a given reference frame. Pathline-based techniques, such as the FTLE field, are complex to implement and resource intensive, whereas scalar transforms, such as λ

This paper introduces a new data-driven technique to compute internal reference frames for large-scale complex flows. More general than uniformly moving frames, these frames can transform unsteady fields, which otherwise require substantial processing of resources, into a sequence of individual snapshots that can be analyzed using the large body of steady-flow analysis techniques. Our approach is simple, theoretically well-founded, and uses an embarrassingly parallel algorithm for structured as well as unstructured data. Using several case studies from fluid flow and turbulent combustion, we demonstrate that internal frames are distinguished, result in temporally coherent structures, and can extract well-known as well as notoriously elusive features one snapshot at a time.

H. Bhatia, A. Gyulassy, H. Wang, P.-T. Bremer, V. Pascucci .
**“Robust Detection of Singularities in Vector Fields,”** In *Topological Methods in Data Analysis and Visualization III*, Mathematics and Visualization, Springer International Publishing, pp. 3--18. March, 2014.

DOI: 10.1007/978-3-319-04099-8_1

Recent advances in computational science enable the creation of massive datasets of ever increasing resolution and complexity. Dealing effectively with such data requires new analysis techniques that are provably robust and that generate reproducible results on any machine. In this context, combinatorial methods become particularly attractive, as they are not sensitive to numerical instabilities or the details of a particular implementation. We introduce a robust method for detecting singularities in vector fields. We establish, in combinatorial terms, necessary and sufficient conditions for the existence of a critical point in a cell of a simplicial mesh for a large class of interpolation functions. These conditions are entirely local and lead to a provably consistent and practical algorithm to identify cells containing singularities.

H. Bhatia, V. Pascucci, P.-T. Bremer.
**“The Natural Helmholtz-Hodge Decomposition For Open-Boundary Flow Analysis,”** In *IEEE Transactions on Visualization and Computer Graphics (TVCG)*, Vol. 99, pp. 1566--1578. 2014.

DOI: 10.1109/TVCG.2014.2312012

The Helmholtz-Hodge decomposition (HHD) describes a flow as the sum of an incompressible, an irrotational, and a harmonic flow, and is a fundamental tool for simulation and analysis. Unfortunately, for bounded domains, the HHD is not uniquely defined, and traditionally, boundary conditions are imposed to obtain a unique solution. However, in general, the boundary conditions used during the simulation may not be known and many simulations use open boundary conditions. In these cases, the flow imposed by traditional boundary conditions may not be compatible with the given data, which leads to sometimes drastic artifacts and distortions in all three components, hence producing unphysical results. Instead, this paper proposes the natural HHD, which is defined by separating the flow into internal and external components. Using a completely data-driven approach, the proposed technique obtains uniqueness without assuming boundary conditions a priori. As a result, it enables a reliable and artifact-free analysis for flows with open boundaries or unknown boundary conditions. Furthermore, our approach computes the HHD on a point-wise basis in contrast to the existing global techniques, and thus supports computing inexpensive local approximations for any subset of the domain. Finally, the technique is easy to implement for a variety of spatial discretizations and interpolated fields in both two and three dimensions.

S. Kumar, C. Christensen, P.-T. Bremer, E. Brugger, V. Pascucci, J. Schmidt, M. Berzins, H. Kolla, J. Chen, V. Vishwanath, P. Carns, R. Grout.
**“Fast Multi-Resolution Reads of Massive Simulation Datasets,”** In *Proceedings of the International Supercomputing Conference ISC'14*, Leipzig, Germany, June, 2014.

Today's massively parallel simulation code can produce output ranging up to many terabytes of data. Utilizing this data to support scientific inquiry requires analysis and visualization, yet the sheer size of the data makes it cumbersome or impossible to read without computational resources similar to the original simulation. We identify two broad classes of problems for reading data and present effective solutions for both. The first class of data reads depends on user requirements and available resources. Tasks such as visualization and user-guided analysis may be accomplished using only a subset of variables with restricted spatial extents at a reduced resolution. The other class of reads require full resolution multi-variate data to be loaded, for example to restart a simulation. We show that utilizing the hierarchical multi-resolution IDX data format enables scalable and efficient serial and parallel read access on a variety of hardware from supercomputers down to portable devices. We demonstrate interactive view-dependent visualization and analysis of massive scientific datasets using low-power commodity hardware, and we compare read performance with other parallel file formats for both full and partial resolution data.

S. Kumar, J. Edwards, P.-T. Bremer, A. Knoll, C. Christensen, V. Vishwanath, P. Carns, J.A. Schmidt, V. Pascucci.
**“Efficient I/O and storage of adaptive-resolution data,”** In *Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis*, IEEE Press, pp. 413--423. 2014.

DOI: 10.1109/SC.2014.39

We present an efficient, flexible, adaptive-resolution I/O framework that is suitable for both uniform and Adaptive Mesh Refinement (AMR) simulations. In an AMR setting, current solutions typically represent each resolution level as an independent grid which often results in inefficient storage and performance. Our technique coalesces domain data into a unified, multiresolution representation with fast, spatially aggregated I/O. Furthermore, our framework easily extends to importance-driven storage of uniform grids, for example, by storing regions of interest at full resolution and nonessential regions at lower resolution for visualization or analysis. Our framework, which is an extension of the PIDX framework, achieves state of the art disk usage and I/O performance regardless of resolution of the data, regions of interest, and the number of processes that generated the data. We demonstrate the scalability and efficiency of our framework using the Uintah and S3D large-scale combustion codes on the Mira and Edison supercomputers.

A.G. Landge, V. Pascucci, A. Gyulassy, J.C. Bennett, H. Kolla, J. Chen, P.-T. Bremer.
**“In-situ feature extraction of large scale combustion simulations using segmented merge trees,”** In *Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC 2014)*, New Orleans, Louisana, IEEE Press, Piscataway, NJ, USA pp. 1020--1031. 2014.

ISBN: 978-1-4799-5500-8

DOI: 10.1109/SC.2014.88

The ever increasing amount of data generated by scientific simulations coupled with system I/O constraints are fueling a need for in-situ analysis techniques. Of particular interest are approaches that produce reduced data representations while maintaining the ability to redefine, extract, and study features in a post-process to obtain scientific insights.

This paper presents two variants of in-situ feature extraction techniques using segmented merge trees, which encode a wide range of threshold based features. The first approach is a fast, low communication cost technique that generates an exact solution but has limited scalability. The second is a scalable, local approximation that nevertheless is guaranteed to correctly extract all features up to a predefined size. We demonstrate both variants using some of the largest combustion simulations available on leadership class supercomputers. Our approach allows state-of-the-art, feature-based analysis to be performed in-situ at significantly higher frequency than currently possible and with negligible impact on the overall simulation runtime.

Shusen Liu, Bei Wang, J.J. Thiagarajan, P.-T. Bremer, V. Pascucci.
**“Visual Exploration of High-Dimensional Data: Subspace Analysis through Dynamic Projections,”** SCI Technical Report, No. UUSCI-2014-003, *SCI Institute, University of Utah*, 2014.

Understanding high-dimensional data is rapidly becoming a central challenge in many areas of science and engineering. Most current techniques either rely on manifold learning based techniques which typically create a single embedding of the data or on subspace selection to find subsets of the original attributes that highlight the structure. However, the former creates a single, difficult-to-interpret view and assumes the data to be drawn from a single manifold, while the latter is limited to axis-aligned projections with restrictive viewing angles. Instead, we introduce ideas based on subspace clustering that can faithfully represent more complex data than the axis-aligned projections, yet do not assume the data to lie on a single manifold. In particular, subspace clustering assumes that the data can be represented by a union of low-dimensional subspaces, which can subsequently be used for analysis and visualization. In this paper, we introduce new techniques to reliably estimate both the intrinsic dimension and the linear basis of a mixture of subspaces extracted through subspace clustering. We show that the resulting bases represent the high-dimensional structures more reliably than traditional approaches. Subsequently, we use the bases to define different “viewpoints”, i.e., different projections onto pairs of basis vectors, from which to visualize the data. While more intuitive than non-linear projections, interpreting linear subspaces in terms of the original dimensions can still be challenging. To address this problem, we present new, animated transitions between different views to help the user navigate and explore the high-dimensional space. More specifically, we introduce the view transition graph which contains nodes for each subspace viewpoint and edges for potential transition between views. The transition graph enables users to explore both the structure within a subspace and the relations between different subspaces, for better understanding of the data. Using a number of case studies on well-know reference datasets, we demonstrate that the interactive exploration through such dynamic projections provides additional insights not readily available from existing tools.

**Keywords:** High-dimensional data, Subspace, Dynamic projection

S. Liu, Bei Wang, P.-T. Bremer, V. Pascucci.
**“Distortion-Guided Structure-Driven Interactive Exploration of High-Dimensional Data,”** In *Computer Graphics Forum*, Vol. 33, No. 3, Wiley-Blackwell, pp. 101--110. June, 2014.

Dimension reduction techniques are essential for feature selection and feature extraction of complex high-dimensional data. These techniques, which construct low-dimensional representations of data, are typically geometrically motivated, computationally efficient and approximately preserve certain structural properties of the data. However, they are often used as black box solutions in data exploration and their results can be difficult to interpret. To assess the quality of these results, quality measures, such as co-ranking [ LV09 ], have been proposed to quantify structural distortions that occur between high-dimensional and low-dimensional data representations. Such measures could be evaluated and visualized point-wise to further highlight erroneous regions [ MLGH13 ]. In this work, we provide an interactive visualization framework for exploring high-dimensional data via its two-dimensional embeddings obtained from dimension reduction, using a rich set of user interactions. We ask the following question: what new insights do we obtain regarding the structure of the data, with interactive manipulations of its embeddings in the visual space? We augment the two-dimensional embeddings with structural abstrac- tions obtained from hierarchical clusterings, to help users navigate and manipulate subsets of the data. We use point-wise distortion measures to highlight interesting regions in the domain, and further to guide our selection of the appropriate level of clusterings that are aligned with the regions of interest. Under the static setting, point-wise distortions indicate the level of structural uncertainty within the embeddings. Under the dynamic setting, on-the-fly updates of point-wise distortions due to data movement and data deletion reflect structural relations among different parts of the data, which may lead to new and valuable insights.

Shusen Liu, Bei Wang, J.J. Thiagarajan, P.-T. Bremer, V. Pascucci.
**“Multivariate Volume Visualization through Dynamic Projections,”** In *Proceedings of the IEEE Symposium on Large Data Analysis and Visualization (LDAV)*, 2014.

We propose a multivariate volume visualization framework that tightly couples dynamic projections with a high-dimensional transfer function design for interactive volume visualization. We assume that the complex, high-dimensional data in the attribute space can be well-represented through a collection of low-dimensional linear subspaces, and embed the data points in a variety of 2D views created as projections onto these subspaces. Through dynamic projections, we present animated transitions between different views to help the user navigate and explore the attribute space for effective transfer function design. Our framework not only provides a more intuitive understanding of the attribute space but also allows the design of the transfer function under multiple dynamic views, which is more flexible than being restricted to a single static view of the data. For large volumetric datasets, we maintain interactivity during the transfer function design via intelligent sampling and scalable clustering. Using examples in combustion and climate simulations, we demonstrate how our framework can be used to visualize interesting structures in the volumetric space.

D. Maljovec, S. Liu, Bei Wang, V. Pascucci, P.-T. Bremer, D. Mandelli, C. Smith.
**“Analyzing Simulation-Based PRA Data Through Clustering: a BWR Station Blackout Case Study,”** In *Proceedings of the Probabilistic Safety Assessment & Management conference (PSAM)*, 2014.

Dynamic probabilistic risk assessment (DPRA) methodologies couple system simulator codes (e.g., RELAP, MELCOR) with simulation controller codes (e.g., RAVEN, ADAPT). Whereas system simulator codes accurately model system dynamics deterministically, simulation controller codes introduce both deterministic (e.g., system control logic, operating procedures) and stochastic (e.g., component failures, parameter uncertainties) elements into the simulation. Typically, a DPRA is performed by 1) sampling values of a set of parameters from the uncertainty space of interest (using the simulation controller codes), and 2) simulating the system behavior for that specific set of parameter values (using the system simulator codes). For complex systems, one of the major challenges in using DPRA methodologies is to analyze the large amount of information (i.e., large number of scenarios ) generated, where clustering techniques are typically employed to allow users to better organize and interpret the data. In this paper, we focus on the analysis of a nuclear simulation dataset that is part of the risk-informed safety margin characterization (RISMC) boiling water reactor (BWR) station blackout (SBO) case study. We apply a software tool that provides the domain experts with an interactive analysis and visualization environment for understanding the structures of such high-dimensional nuclear simulation datasets. Our tool encodes traditional and topology-based clustering techniques, where the latter partitions the data points into clusters based on their uniform gradient flow behavior. We demonstrate through our case study that both types of clustering techniques complement each other in bringing enhanced structural understanding of the data.

**Keywords:** PRA, computational topology, clustering, high-dimensional analysis

W. Widanagamaachchi, P.-T. Bremer, C. Sewell, L.-T. Lo; J. Ahrens, V. Pascucci.
**“Data-Parallel Halo Finding with Variable Linking Lengths,”** In *Proceedings of the 2014 IEEE 4th Symposium on Large Data Analysis and Visualization (LDAV)*, pp. 27--34. November, 2014.

State-of-the-art cosmological simulations regularly contain billions of particles, providing scientists the opportunity to study the evolution of the Universe in great detail. However, the rate at which these simulations generate data severely taxes existing analysis techniques. Therefore, developing new scalable alternatives is essential for continued scientific progress. Here, we present a dataparallel, friends-of-friends halo finding algorithm that provides unprecedented flexibility in the analysis by extracting multiple linking lengths. Even for a single linking length, it is as fast as the existing techniques, and is portable to multi-threaded many-core systems as well as co-processing resources. Our system is implemented using PISTON and is coupled to an interactive analysis environment used to study halos at different linking lengths and track their evolution over time.

2013

H. Bhatia, G. Norgard, V. Pascucci, P.-T. Bremer.
**“The Helmholtz-Hodge Decomposition - A Survey,”** In *IEEE Transactions on Visualization and Computer Graphics (TVCG)*, Vol. 19, No. 8, Note: *Selected as Spotlight paper for August 2013 issue*, pp. 1386--1404. 2013.

DOI: 10.1109/TVCG.2012.316

The Helmholtz-Hodge Decomposition (HHD) describes the decomposition of a flow field into its divergence-free and curl-free components. Many researchers in various communities like weather modeling, oceanology, geophysics, and computer graphics are interested in understanding the properties of flow representing physical phenomena such as incompressibility and vorticity. The HHD has proven to be an important tool in the analysis of fluids, making it one of the fundamental theorems in fluid dynamics. The recent advances in the area of flow analysis have led to the application of the HHD in a number of research communities such as flow visualization, topological analysis, imaging, and robotics. However, because the initial body of work, primarily in the physics communities, research on the topic has become fragmented with different communities working largely in isolation often repeating and sometimes contradicting each others results.

H. Bhatia, G. Norgard, V. Pascucci, P.-T. Bremer.
**“Comments on the “Meshless Helmholtz-Hodge decomposition”,”** In *IEEE Transactions on Visualization and Computer Graphics*, Vol. 19, No. 3, pp. 527--528. 2013.

DOI: 10.1109/TVCG.2012.62

The Helmholtz-Hodge decomposition (HHD) is one of the fundamental theorems of fluids describing the decomposition of a flow field into its divergence-free, curl-free and harmonic components. Solving for an HDD is intimately connected to the choice of boundary conditions which determine the uniqueness and orthogonality of the decomposition. This article points out that one of the boundary conditions used in a recent paper \"Meshless Helmholtz-Hodge decomposition\" [5] is, in general, invalid and provides an analytical example demonstrating the problem. We hope that this clarification on the theory will foster further research in this area and prevent undue problems in applying and extending the original approach.

M. Gamell, I. Rodero, M. Parashar, J.C. Bennett, H. Kolla, J.H. Chen, P.-T. Bremer, A. Landge, A. Gyulassy, P. McCormick, Scott Pakin, Valerio Pascucci, Scott Klasky.
**“Exploring Power Behaviors and Trade-offs of In-situ Data Analytics,”** In *Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis*, Association for Computing Machinery, 2013.

ISBN: 978-1-4503-2378-9

DOI: 10.1145/2503210.2503303

As scientific applications target exascale, challenges related to data and energy are becoming dominating concerns. For example, coupled simulation workflows are increasingly adopting in-situ data processing and analysis techniques to address costs and overheads due to data movement and I/O. However it is also critical to understand these overheads and associated trade-offs from an energy perspective. The goal of this paper is exploring data-related energy/performance trade-offs for end-to-end simulation workflows running at scale on current high-end computing systems. Specifically, this paper presents: (1) an analysis of the data-related behaviors of a combustion simulation workflow with an in-situ data analytics pipeline, running on the Titan system at ORNL; (2) a power model based on system power and data exchange patterns, which is empirically validated; and (3) the use of the model to characterize the energy behavior of the workflow and to explore energy/performance trade-offs on current as well as emerging systems.

**Keywords:** SDAV

S. Gerber, O. Reubel, P.-T. Bremer, V. Pascucci, R.T. Whitaker.
**“Morse-Smale Regression,”** In *Journal of Computational and Graphical Statistics*, Vol. 22, No. 1, pp. 193--214. 2013.

DOI: 10.1080/10618600.2012.657132

This paper introduces a novel partition-based regression approach that incorporates topological information. Partition-based regression typically introduce a quality-of-fit-driven decomposition of the domain. The emphasis in this work is on a topologically meaningful segmentation. Thus, the proposed regression approach is based on a segmentation induced by a discrete approximation of the Morse-Smale complex. This yields a segmentation with partitions corresponding to regions of the function with a single minimum and maximum that are often well approximated by a linear model. This approach yields regression models that are amenable to interpretation and have good predictive capacity. Typically, regression estimates are quantified by their geometrical accuracy. For the proposed regression, an important aspect is the quality of the segmentation itself. Thus, this paper introduces a new criterion that measures the topological accuracy of the estimate. The topological accuracy provides a complementary measure to the classical geometrical error measures and is very sensitive to over-fitting. The Morse-Smale regression is compared to state-of-the-art approaches in terms of geometry and topology and yields comparable or improved fits in many cases. Finally, a detailed study on climate-simulation data demonstrates the application of the Morse-Smale regression. Supplementary materials are available online and contain an implementation of the proposed approach in the R package msr, an analysis and simulations on the stability of the Morse-Smale complex approximation and additional tables for the climate-simulation study.

D. Maljovec, Bei Wang, V. Pascucci, P.-T. Bremer, M.Pernice, D. Mandelli, R. Nourgaliev.
**“Exploration of High-Dimensional Scalar Function for Nuclear Reactor Safety Analysis and Visualization,”** In *Proceedings of the 2013 International Conference on Mathematics and Computational Methods Applied to Nuclear Science & Engineering (M&C)*, pp. 712-723. 2013.

The next generation of methodologies for nuclear reactor Probabilistic Risk Assessment (PRA) explicitly accounts for the time element in modeling the probabilistic system evolution and uses numerical simulation tools to account for possible dependencies between failure events. The Monte-Carlo (MC) and the Dynamic Event Tree (DET) approaches belong to this new class of dynamic PRA methodologies. A challenge of dynamic PRA algorithms is the large amount of data they produce which may be difficult to visualize and analyze in order to extract useful information. We present a software tool that is designed to address these goals. We model a large-scale nuclear simulation dataset as a high-dimensional scalar function defined over a discrete sample of the domain. First, we provide structural analysis of such a function at multiple scales and provide insight into the relationship between the input parameters and the output. Second, we enable exploratory analysis for users, where we help the users to differentiate features from noise through multi-scale analysis on an interactive platform, based on domain knowledge and data characterization. Our analysis is performed by exploiting the topological and geometric properties of the domain, building statistical models based on its topological segmentations and providing interactive visual interfaces to facilitate such explorations. We provide a user's guide to our software tool by highlighting its analysis and visualization capabilities, along with a use case involving data from a nuclear reactor safety simulation.

**Keywords:** high-dimensional data analysis, computational topology, nuclear reactor safety analysis, visualization

D. Maljovec, Bei Wang, D. Mandelli, P.-T. Bremer, V. Pascucci.
**“Adaptive Sampling Algorithms for Probabilistic Risk Assessment of Nuclear Simulations,”** In *Proceedings of the 2013 International Topical Meeting on Probabilistic Safety Assessment and Analysis (PSA 2013)*, Note: *First runner-up for Best Student Paper Award*, 2013.

Nuclear simulations are often computationally expensive, time-consuming, and high-dimensional with respect to the number of input parameters. Thus exploring the space of all possible simulation outcomes is infeasible using finite computing resources. During simulation-based probabilistic risk analysis, it is important to discover the relationship between a potentially large number of input parameters and the output of a simulation using as few simulation trials as possible. This is a typical context for performing adaptive sampling where a few observations are obtained from the simulation, a surrogate model is built to represent the simulation space, and new samples are selected based on the model constructed. The surrogate model is then updated based on the simulation results of the sampled points. In this way, we attempt to gain the most information possible with a small number of carefully selected sampled points, limiting the number of expensive trials needed to understand features of the simulation space.

We analyze the specific use case of identifying the limit surface, i.e., the boundaries in the simulation space between system failure and system success. In this study, we explore several techniques for adaptively sampling the parameter space in order to reconstruct the limit surface. We focus on several adaptive sampling schemes. First, we seek to learn a global model of the entire simulation space using prediction models or neighborhood graphs and extract the limit surface as an iso-surface of the global model. Second, we estimate the limit surface by sampling in the neighborhood of the current estimate based on topological segmentations obtained locally.

Our techniques draw inspirations from topological structure known as the Morse-Smale complex. We highlight the advantages and disadvantages of using a global prediction model versus local topological view of the simulation space, comparing several different strategies for adaptive sampling in both contexts. One of the most interesting models we propose attempt to marry the two by obtaining a coarse global representation using prediction models, and a detailed local representation based on topology. Our methods are validated on several analytical test functions as well as a small nuclear simulation dataset modeled after a simplified Pressurized Water Reactor.

**Keywords:** high-dimensional data analysis, computational topology, nuclear reactor safety analysis, visualization