The persistence diagram, which describes the topological features of a dataset, is a key descriptor in Topological Data Analysis. The“Discrete Morse Sandwich”(DMS) method has been reported to be the most efficient algorithm for computing persistence diagrams of 3D scalar fields on a single node, using shared-memory parallelism. In this work, we extend DMS to distributed-memory parallelism for the efficient and scalable computation of persistence diagrams for massive datasets across multiple compute nodes. On the one hand, we can leverage the embarrassingly parallel procedure of the first and most time-consuming step of DMS (namely the discrete gradient computation). On the other hand, the efficient distributed computations of the subsequent DMS steps are much more challenging. To address this, we have extensively revised the DMS routines by contributing a new self-correcting distributed pairing algorithm, redesigning key data structures and introducing computation tokens to coordinate distributed computations. We have also introduced a dedicated communication thread to overlap communication and computation. Detailed performance analyses show the scalability of our hybrid MPI+thread approach for strong and weak scaling using up to 16 nodes of 32 cores (512 cores total). Our algorithm outperformsDIPHA, a reference method for the distributed computation of persistence diagrams, with an average speedup of$\times 8$on 512 cores. We show the practical capabilities of our approach by computing the persistence diagram of a public 3D scalar field of 6 billion vertices in 174 seconds on 512 cores. Finally, we provide a usage example of our open-source implementation athttps://github.com/eve-le-guillou/DDMS-example.

This paper presents a novel topology-aware dimensionality reduction approach aiming at accurately visualizing the cyclic patterns present in high dimensional data. To that end, we build on the Topological Autoencoders (TopoAE) (Moor et al., 2020) formulation. First, we provide a novel theoretical analysis of its associated loss and show that a zero loss indeed induces identical persistence pairs (in high and low dimensions) for the 0-dimensional persistent homology ($\text{PH}^{0}$) of the Rips filtration. We also provide a counter example showing that this property no longer holds for a naive extension of TopoAE to $\text{PH}^{d}$ for $d\geq 1$. Based on this observation, we introduce a novel generalization of TopoAE to 1-dimensional persistent homology ($\text{PH}^{1}$), called TopoAE++, for the accurate generation of cycle-aware planar embeddings, addressing the above failure case. This generalization is based on the notion of cascade distortion, a new penalty term favoring an isometric embedding of the 2-chains filling persistent 1-cycles, hence resulting in more faithful geometrical reconstructions of the 1-cycles in the plane. We further introduce a novel, fast algorithm for the exact computation of $\text{PH}^{}$ for Rips filtrations in the plane, yielding improved runtimes over previously documented topology-aware methods. Our method also achieves a better balance between the topological accuracy, as measured by the Wasserstein distance, and the visual preservation of the cycles in low dimensions.

This application paper investigates the stability of hydrogen bonds (H-bonds), as characterized by the Quantum Theory of Atoms in Molecules (QTAIM). First, we contribute a database of 4544 electron densities associated to four isomers of water hexamers (the so-called Ring, Book, Cage and Prism), generated by distorting their equilibrium geometry under various structural perturbations, modeling the natural dynamic behavior of molecular systems. Second, we present a new stability measure, called bond occurrence rate, associating each bond path present at equilibrium with its rate of occurrence within the input ensemble. We also provide an algorithm, called BondMatcher, for its automatic computation, based on a tailored, geometry-aware partial isomorphism estimation between the extremum graphs of the considered electron densities. Our new stability measure allows for the automatic identification of densities lacking H-bond paths, enabling further visual inspections. Specifically, the topological analysis enabled by our framework corroborates experimental observations and provides refined geometrical criteria for characterizing the disappearance of H-bond paths. Our electron density database and our C++ implementation are available at this address: https://github.com/thom-dani/BondMatcher.

This short paper presents a general approach for computing robust Wasserstein barycenters (Agueh et al. 2011), (Turner et al. 2014),(Vidal et al. 2020) of persistence diagrams. The classical method consists in computing assignment arithmetic means after finding the optimal transport plans between the barycenter and the persistence diagrams. However, this procedure only works for the transportation cost related to the $q$q-Wasserstein distance $W_{q}$Wq when $q=2$q=2. We adapt an alternative fixed-point method (Tanguy et al. 2025) to compute a barycenter diagram for generic transportation costs ($q > 1$q>1), in particular those robust to outliers, $q \in (1,2)$q∈(1,2). We show the utility of our work in two applications: (i) the clustering of persistence diagrams on their metric space and (ii) the dictionary encoding of persistence diagrams (Sisouk et al. 2024). In both scenarios, we demonstrate the added robustness to outliers provided by our generalized framework.

Topological abstractions offer a method to summarize the behavior of vector fields, but computing them robustly can be challenging due to numerical precision issues. One alternative is to represent the vector field using a discrete approach, which constructs a collection of pairs of simplices in the input mesh that satisfies criteria introduced by Forman's discrete Morse theory. While numerous approaches exist to compute pairs in the restricted case of the gradient of a scalar field, state-of-the-art algorithms for the general case of vector fields require expensive optimization procedures. This paper introduces a fast, novel approach for pairing simplices of two-dimensional, triangulated vector fields that do not vary in time. The key insight of our approach is that we can employ a local evaluation, inspired by the approach used to construct a discrete gradient field, where every simplex in a mesh is considered by no more than one of its vertices. Specifically, we observe that for any edge in the input mesh, we can uniquely assign an outward direction of flow. We can further expand this consistent notion of outward flow at each vertex, which corresponds to the concept of a downhill flow in the case of scalar fields. Working with outward flow enables a linear-time algorithm that processes the (outward) neighborhoods of each vertex one-by-one, similar to the approach used for scalar fields. We couple our approach to constructing discrete vector fields with a method to extract, simplify, and visualize topological features. Empirical results on analytic and simulation data demonstrate drastic improvements in running time, produce features similar to the current state-of-the-art, and show the application of simplification to large, complex flows.

This paper presents a practical approach for the optimization of topological simplification, a central pre-processing step for the analysis and visualization of scalar data. Given an input scalar field $f$ and a set of "signal" persistence pairs to maintain, our approaches produces an output field $g$ that is close to $f$ and which optimizes (i) the cancellation of "non-signal" pairs, while (ii) preserving the "signal" pairs. In contrast to pre-existing simplification algorithms, our approach is not restricted to persistence pairs involving extrema and can thus address a larger class of topological features, in particular saddle pairs in three-dimensional scalar data. Our approach leverages recent generic persistence optimization frameworks and extends them with tailored accelerations specific to the problem of topological simplification. Extensive experiments report substantial accelerations over these frameworks, thereby making topological simplification optimization practical for real-life datasets. Our approach enables a direct visualization and analysis of the topologically simplified data, e.g., via isosurfaces of simplified topology (fewer components and handles). We apply our approach to the extraction of prominent filament structures in three-dimensional data. Specifically, we show that our pre-simplification of the data leads to practical improvements over standard topological techniques for removing filament loops. We also show how our approach can be used to repair genus defects in surface processing. Finally, we provide a C++ implementation for reproducibility purposes.

This paper introduces an efficient algorithm for persistence diagram computation, given an input piecewise linear scalar field $f$f defined on a $d$d-dimensional simplicial complex $\mathcal {K}$K, with $d \leq 3$d≤3. Our work revisits the seminal algorithm "PairSimplices" (Edelsbrunner et al. 2002), (Zomorodian, 2010) with discrete Morse theory (DMT) (Forman, 1998), (Robins et al. 2011), which greatly reduces the number of input simplices to consider. Further, we also extend to DMT and accelerate the stratification strategy described in "PairSimplices" (Edelsbrunner et al. 2002), (Zomorodian, 2010) for the fast computation of the $0^{th}$ and $(d-1)^{th}$(d-1)th diagrams, noted $\mathcal {D}_{0}(f)$D0(f) and $\mathcal {D}_{d-1}(f)$Dd-1(f). Minima-saddle persistence pairs ($\mathcal {D}_{0}(f)$D0(f)) and saddle-maximum persistence pairs ($\mathcal {D}_{d-1}(f)$Dd-1(f)) are efficiently computed by processing, with a Union-Find, the unstable sets of 1-saddles and the stable sets of $(d-1)$(d-1)-saddles. This fast pre-computation for the dimensions 0 and $(d-1)$(d-1) enables an aggressive specialization of (Bauer et al. 2014) to the 3D case, which results in a drastic reduction of the number of input simplices for the computation of $\mathcal {D}_{1}(f)$D1(f), the intermediate layer of the sandwich. Finally, we document several performance improvements via shared-memory parallelism. We provide an open-source implementation of our algorithm for reproducibility purposes. Extensive experiments indicate that our algorithm improves by two orders of magnitude the time performance of the seminal "PairSimplices" algorithm it extends. Moreover, it also improves memory footprint and time performance over a selection of 14 competing approaches, with a substantial gain over the fastest available approaches, while producing a strictly identical output.

This system paper documents the technical foundations for the extension of the Topology ToolKit (TTK) to distributed-memory parallelism with the Message Passing Interface (MPI). While several recent papers introduced topology-based approaches for distributed-memory environments, these were reporting experiments obtained with tailored, mono-algorithm implementations. In contrast, we describe in this paper a versatile approach (supporting both triangulated domains and regular grids) for the support of topological analysis pipelines, i.e., a sequence of topological algorithms interacting together, possibly on distinct numbers of processes. While developing this extension, we faced several algorithmic and software engineering challenges, which we document in this paper. Specifically, we describe an MPI extension of TTK's data structure for triangulation representation and traversal, a central component to the global performance and generality of TTK's topological implementations. We also introduce an intermediate interface between TTK and MPI, both at the global pipeline level, and at the fine-grain algorithmic level. We provide a taxonomy for the distributed-memory topological algorithms supported by TTK, depending on their communication needs and provide examples of hybrid MPI+thread parallelizations. Detailed performance analyses show that parallel efficiencies range from 20% to 80% (depending on the algorithms), and that the MPI-specific preconditioning introduced by our framework induces a negligible computation time overhead. We illustrate the new distributed-memory capabilities of TTK with an example of advanced analysis pipeline, combining multiple algorithms, run on the largest publicly available dataset we have found (120 billion vertices) on a standard cluster with 64 nodes (for a total of 1536 cores). Finally, we provide a roadmap for the completion of TTK's MPI extension, along with generic recommendations for each algorithm communication category.

This article presents a well-scaling parallel algorithm for the computation of Morse-Smale (MS) segmentations, including the region separators and region boundaries. The segmentation of the domain into ascending and descending manifolds, solely defined on the vertices, improves the computational time using path compression and fully segments the border region. Region boundaries and region separators are generated using a multi-label marching tetrahedra algorithm. This enables a fast and simple solution to find optimal parameter settings in preliminary exploration steps by generating an MS complex preview. It also poses a rapid option to generate a fast visual representation of the region geometries for immediate utilization. Two experiments demonstrate the performance of our approach with speedups of over an order of magnitude in comparison to two publicly available implementations. The example section shows the similarity to the MS complex, the useability of the approach, and the benefits of this method with respect to the presented datasets. We provide our implementation with the paper.

This article presents a computational framework for the Wasserstein auto-encoding of merge trees (MT-WAE), a novel extension of the classical auto-encoder neural network architecture to the Wasserstein metric space of merge trees. In contrast to traditional auto-encoders which operate on vectorized data, our formulation explicitly manipulates merge trees on their associated metric space at each layer of the network, resulting in superior accuracy and interpretability. Our novel neural network approach can be interpreted as a non-linear generalization of previous linear attempts (Pont et al. 2023) at merge tree encoding. It also trivially extends to persistence diagrams. Extensive experiments on public ensembles demonstrate the efficiency of our algorithms, with MT-WAE computations in the orders of minutes on average. We show the utility of our contributions in two applications adapted from previous work on merge tree encoding (Pont et al. 2023). First, we apply MT-WAE to merge tree compression, by concisely representing them with their coordinates in the final layer of our auto-encoder. Second, we document an application to dimensionality reduction, by exploiting the latent space of our auto-encoder, for the visual analysis of ensemble data. We illustrate the versatility of our framework by introducing two penalty terms, to help preserve in the latent space both the Wasserstein distances between merge trees, as well as their clusters. In both applications, quantitative experiments assess the relevance of our framework. Finally, we provide a C++ implementation that can be used for reproducibility.

This article presents a computational framework for the concise encoding of an ensemble of persistence diagrams, in the form of weighted Wasserstein barycenters Turner et al. (2014), Vidal et al. (2020) of a dictionary of atom diagrams. We introduce a multi-scale gradient descent approach for the efficient resolution of the corresponding minimization problem, which interleaves the optimization of the barycenter weights with the optimization of the atom diagrams. Our approach leverages the analytic expressions for the gradient of both sub-problems to ensure fast iterations and it additionally exploits shared-memory parallelism. Extensive experiments on public ensembles demonstrate the efficiency of our approach, with Wasserstein dictionary computations in the orders of minutes for the largest examples. We show the utility of our contributions in two applications. First, we apply Wassserstein dictionaries to data reduction and reliably compress persistence diagrams by concisely representing them with their weights in the dictionary. Second, we present a dimensionality reduction framework based on a Wasserstein dictionary defined with a small number of atoms (typically three) and encode the dictionary as a low dimensional simplex embedded in a visual space (typically in 2D). In both applications, quantitative experiments assess the relevance of our framework. Finally, we provide a C++ implementation that can be used to reproduce our results.

Comparative visualization of scalar fields is often facilitated using similarity measures such as edit distances. In this paper, we describe a novel approach for similarity analysis of scalar fields that combines two recently introduced techniques: Wasserstein geodesics/barycenters as well as path mappings, a branch decomposition-independent edit distance. Effectively, we are able to leverage the reduced susceptibility of path mappings to small perturbations in the data when compared with the original Wasserstein distance. Our approach therefore exhibits superior performance and quality in typical tasks such as ensemble summarization, ensemble clustering, and temporal reduction of time series, while retaining practically feasible runtimes. Beyond studying theoretical properties of our approach and discussing implementation aspects, we describe a number of case studies that provide empirical insights into its utility for comparative visualization, and demonstrate the advantages of our method in both synthetic and real-world scenarios. We supply a C++ implementation that can be used to reproduce our results.

This article presents a computational framework for the Principal Geodesic Analysis of merge trees (MT-PGA), a novel adaptation of the celebrated Principal Component Analysis (PCA) framework (K. Pearson 1901) to the Wasserstein metric space of merge trees (Pont et al. 2022). We formulate MT-PGA computation as a constrained optimization problem, aiming at adjusting a basis of orthogonal geodesic axes, while minimizing a fitting energy. We introduce an efficient, iterative algorithm which exploits shared-memory parallelism, as well as an analytic expression of the fitting energy gradient, to ensure fast iterations. Our approach also trivially extends to extremum persistence diagrams. Extensive experiments on public ensembles demonstrate the efficiency of our approach - with MT-PGA computations in the orders of minutes for the largest examples. We show the utility of our contributions by extending to merge trees two typical PCA applications. First, we apply MT-PGA to data reduction and reliably compress merge trees by concisely representing them by their first coordinates in the MT-PGA basis. Second, we present a dimensionality reduction framework exploiting the first two directions of the MT-PGA basis to generate two-dimensional layouts of the ensemble. We augment these layouts with persistence correlation views, enabling global and local visual inspections of the feature variability in the ensemble. In both applications, quantitative experiments assess the relevance of our framework. Finally, we provide a C++ implementation that can be used to reproduce our results.

This paper presents a unified computational framework for the estimation of distances, geodesics and barycenters of merge trees. We extend recent work on the edit distance [104] and introduce a new metric, called the Wasserstein distance between merge trees, which is purposely designed to enable efficient computations of geodesics and barycenters. Specifically, our new distance is strictly equivalent to the $L$2-Wasserstein distance between extremum persistence diagrams, but it is restricted to a smaller solution space, namely, the space of rooted partial isomorphisms between branch decomposition trees. This enables a simple extension of existing optimization frameworks [110] for geodesics and barycenters from persistence diagrams to merge trees. We introduce a task-based algorithm which can be generically applied to distance, geodesic, barycenter or cluster computation. The task-based nature of our approach enables further accelerations with shared-memory parallelism. Extensive experiments on public ensembles and SciVis contest benchmarks demonstrate the efficiency of our approach - with barycenter computations in the orders of minutes for the largest examples - as well as its qualitative ability to generate representative barycenter merge trees, visually summarizing the features of interest found in the ensemble. We show the utility of our contributions with dedicated visualization applications: feature tracking, temporal reduction and ensemble clustering. We provide a lightweight C++ implementation that can be used to reproduce our results.

Multidimensional Projection is a fundamental tool for high-dimensional data analytics and visualization. With very few exceptions, projection techniques are designed to map data from a high-dimensional space to a visual space so as to preserve some dissimilarity (similarity) measure, such as the Euclidean distance for example. In fact, although adopting distinct mathematical formulations designed to favor different aspects of the data, most multidimensional projection methods strive to preserve dissimilarity measures that encapsulate geometric properties such as distances or the proximity relation between data objects. However, geometric relations are not the only interesting property to be preserved in a projection. For instance, the analysis of particular structures such as clusters and outliers could be more reliably performed if the mapping process gives some guarantee as to topological invariants such as connected components and loops. This paper introduces TopoMap, a novel projection technique which provides topological guarantees during the mapping process. In particular, the proposed method performs the mapping from a high-dimensional space to a visual space, while preserving the 0-dimensional persistence diagram of the Rips filtration of the high-dimensional data, ensuring that the filtrations generate the same connected components when applied to the original as well as projected data. The presented case studies show that the topological guarantee provided by TopoMap not only brings confidence to the visual analytic process but also can be used to assist in the assessment of other projection methods.

This paper describes a localized algorithm for the topological simplification of scalar data, an essential pre-processing step of topological data analysis (TDA). Given a scalar field f and a selection of extrema to preserve, the proposed localized topological simplification (LTS) derives a function g that is close to f and only exhibits the selected set of extrema. Specifically, sub- and superlevel set components associated with undesired extrema are first locally flattened and then correctly embedded into the global scalar field, such that these regions are guaranteed-from a combinatorial perspective-to no longer contain any undesired extrema. In contrast to previous global approaches, LTS only and independently processes regions of the domain that actually need to be simplified, which already results in a noticeable speedup. Moreover, due to the localized nature of the algorithm, LTS can utilize shared-memory parallelism to simplify regions simultaneously with a high parallel efficiency (70%). Hence, LTS significantly improves interactivity for the exploration of simplification parameters and their effect on subsequent topological analysis. For such exploration tasks, LTS brings the overall execution time of a plethora of TDA pipelines from minutes down to seconds, with an average observed speedup over state-of-the-art techniques of up to ×36. Furthermore, in the special case where preserved extrema are selected based on topological persistence, an adapted version of LTS partially computes the persistence diagram and simultaneously simplifies features below a predefined persistence threshold. The effectiveness of LTS, its parallel efficiency, and its resulting benefits for TDA are demonstrated on several simulated and acquired datasets from different application domains, including physics, chemistry, and biomedical imaging.

This article introduces progressive algorithms for the topological analysis of scalar data. Our approach is based on a hierarchical representation of the input data and the fast identification of topologically invariant vertices, which are vertices that have no impact on the topological description of the data and for which we show that no computation is required as they are introduced in the hierarchy. This enables the definition of efficient coarse-to-fine topological algorithms, which leverage fast update mechanisms for ordinary vertices and avoid computation for the topologically invariant ones. We demonstrate our approach with two examples of topological algorithms (critical point extraction and persistence diagram computation), which generate interpretable outputs upon interruption requests and which progressively refine them otherwise. Experiments on real-life datasets illustrate that our progressive strategy, in addition to the continuous visual feedback it provides, even improves run time performance with regard to non-progressive algorithms and we describe further accelerations with shared-memory parallelism. We illustrate the utility of our approach in batch-mode and interactive setups, where it respectively enables the control of the execution time of complete topological pipelines as well as previews of the topological features found in a dataset, with progressive updates delivered within interactive times.

This paper presents an efficient algorithm for the progressive approximation of Wasserstein barycenters of persistence diagrams, with applications to the visual analysis of ensemble data. Given a set of scalar fields, our approach enables the computation of a persistence diagram which is representative of the set, and which visually conveys the number, data ranges and saliences of the main features of interest found in the set. Such representative diagrams are obtained by computing explicitly the discrete Wasserstein barycenter of the set of persistence diagrams, a notoriously computationally intensive task. In particular, we revisit efficient algorithms for Wasserstein distance approximation [12,51] to extend previous work on barycenter estimation [94]. We present a new fast algorithm, which progressively approximates the barycenter by iteratively increasing the computation accuracy as well as the number of persistent features in the output diagram. Such a progressivity drastically improves convergence in practice and allows to design an interruptible algorithm, capable of respecting computation time constraints. This enables the approximation of Wasserstein barycenters within interactive times. We present an application to ensemble clustering where we revisit the k-means algorithm to exploit our barycenters and compute, within execution time constraints, meaningful clusters of ensemble data along with their barycenter diagram. Extensive experiments on synthetic and real-life data sets report that our algorithm converges to barycenters that are qualitatively meaningful with regard to the applications, and quantitatively comparable to previous techniques, while offering an order of magnitude speedup when run until convergence (without time constraint). Our algorithm can be trivially parallelized to provide additional speedups in practice on standard workstations. We provide a lightweight C++ implementation of our approach that can be used to reproduce our results.

This paper presents a new algorithm for the fast, shared memory, multi-core computation of augmented contour trees on triangulations. In contrast to most existing parallel algorithms our technique computes augmented trees, enabling the full extent of contour tree based applications including data segmentation. Our approach completely revisits the traditional, sequential contour tree algorithm to re-formulate all the steps of the computation as a set of independent local tasks. This includes a new computation procedure based on Fibonacci heaps for the join and split trees, two intermediate data structures used to compute the contour tree, whose constructions are efficiently carried out concurrently thanks to the dynamic scheduling of task parallelism. We also introduce a new parallel algorithm for the combination of these two trees into the output global contour tree. Overall, this results in superior time performance in practice, both in sequential and in parallel thanks to the OpenMP task runtime. We report performance numbers that compare our approach to reference sequential and multi-threaded implementations for the computation of augmented merge and contour trees. These experiments demonstrate the run-time efficiency of our approach and its scalability on common workstations. We demonstrate the utility of our approach in data segmentation applications.

This paper presents a new approach for the visualization and analysis of the spatial variability of features of interest represented by critical points in ensemble data. Our framework, called Persistence Atlas, enables the visualization of the dominant spatial patterns of critical points, along with statistics regarding their occurrence in the ensemble. The persistence atlas represents in the geometrical domain each dominant pattern in the form of a confidence map for the appearance of critical points. As a by-product, our method also provides 2-dimensional layouts of the entire ensemble, highlighting the main trends at a global level. Our approach is based on the new notion of Persistence Map, a measure of the geometrical density in critical points which leverages the robustness to noise of topological persistence to better emphasize salient features. We show how to leverage spectral embedding to represent the ensemble members as points in a low-dimensional Euclidean space, where distances between points measure the dissimilarities between critical point layouts and where statistical tasks, such as clustering, can be easily carried out. Further, we show how the notion of mandatory critical point can be leveraged to evaluate for each cluster confidence regions for the appearance of critical points. Most of the steps of this framework can be trivially parallelized and we show how to efficiently implement them. Extensive experiments demonstrate the relevance of our approach. The accuracy of the confidence regions provided by the persistence atlas is quantitatively evaluated and compared to a baseline strategy using an off-the-shelf clustering approach. We illustrate the importance of the persistence atlas in a variety of real-life datasets, where clear trends in feature layouts are identified and analyzed. We provide a lightweight VTK-based C++ implementation of our approach that can be used for reproduction purposes.

This paper presents a new algorithm for the lossy compression of scalar data defined on 2D or 3D regular grids, with topological control. Certain techniques allow users to control the pointwise error induced by the compression. However, in many scenarios it is desirable to control in a similar way the preservation of higher-level notions, such as topological features, in order to provide guarantees on the outcome of post-hoc data analyses. This paper presents the first compression technique for scalar data which supports a strictly controlled loss of topological features. It provides users with specific guarantees both on the preservation of the important features and on the size of the smaller features destroyed during compression. In particular, we present a simple compression strategy based on a topologically adaptive quantization of the range. Our algorithm provides strong guarantees on the bottleneck distance between persistence diagrams of the input and decompressed data, specifically those associated with extrema. A simple extension of our strategy additionally enables a control on the pointwise error. We also show how to combine our approach with state-of-the-art compressors, to further improve the geometrical reconstruction. Extensive experiments, for comparable compression rates, demonstrate the superiority of our algorithm in terms of the preservation of topological features. We show the utility of our approach by illustrating the compatibility between the output of post-hoc topological data analysis pipelines, executed on the input and decompressed data, for simulated or acquired data sets. We also provide a lightweight VTK-based C++ implementation of our approach for reproduction purposes.

This system paper presents the Topology ToolKit (TTK), a software platform designed for the topological analysis of scalar data in scientific visualization. While topological data analysis has gained in popularity over the last two decades, it has not yet been widely adopted as a standard data analysis tool for end users or developers. TTK aims at addressing this problem by providing a unified, generic, efficient, and robust implementation of key algorithms for the topological analysis of scalar data, including: critical points, integral lines, persistence diagrams, persistence curves, merge trees, contour trees, Morse-Smale complexes, fiber surfaces, continuous scatterplots, Jacobi sets, Reeb spaces, and more. TTK is easily accessible to end users due to a tight integration with ParaView. It is also easily accessible to developers through a variety of bindings (Python, VTK/C++) for fast prototyping or through direct, dependency-free, C++, to ease integration into pre-existing complex systems. While developing TTK, we faced several algorithmic and software engineering challenges, which we document in this paper. In particular, we present an algorithm for the construction of a discrete gradient that complies to the critical points extracted in the piecewise-linear setting. This algorithm guarantees a combinatorial consistency across the topological abstractions supported by TTK, and importantly, a unified implementation of topological data simplification for multi-scale exploration and analysis. We also present a cached triangulation data structure, that supports time efficient and generic traversals, which self-adjusts its memory usage on demand for input simplicial meshes and which implicitly emulates a triangulation for regular grids with no memory overhead. Finally, we describe an original software architecture, which guarantees memory efficient and direct accesses to TTK features, while still allowing for researchers powerful and easy bindings and extensions. TTK is open source (BSD license) and its code, online documentation and video tutorials are available on TTK's website [108].

Abstract This paper presents a novel approach to visualize the uncertainty in graph‐based segmentations of scalar data. Segmentation of 2D scalar data has wide application in a variety of scientific and medical domains. Typically, a segmentation is presented as a single unambiguous boundary although the solution is often uncertain due to noise or blur in the underlying data as well as imprecision in user input. Our approach provides insight into this uncertainty by computing the “min‐path stability”, a scalar measure analyzing the stability of the segmentation given a set of input constraints. Our approach is efficient, easy to compute, and can be generally applied to either graph cuts or live‐wire (even partial) segmentations. In addition to its general applicability, our new approach to graph cuts uncertainty visualization improves on the time complexity of the current state‐of‐the‐art with an additional fast approximate solution. We also introduce a novel query enabled by our approach which provides users with alternate segmentations by efficiently extracting local minima of the segmentation optimization. Finally, we evaluate our approach and demonstrate its utility on data from scientific and medical applications.

Isosurfaces are fundamental geometrical objects for the analysis and visualization of volumetric scalar fields. Recent work has generalized them to bivariate volumetric fields with fiber surfaces, the pre-image of polygons in range space. However, the existing algorithm for their computation is approximate, and is limited to closed polygons. Moreover, its runtime performance does not allow instantaneous updates of the fiber surfaces upon user edits of the polygons. Overall, these limitations prevent a reliable and interactive exploration of the space of fiber surfaces. This paper introduces the first algorithm for the exact computation of fiber surfaces in tetrahedral meshes. It assumes no restriction on the topology of the input polygon, handles degenerate cases and better captures sharp features induced by polygon bends. The algorithm also allows visualization of individual fibers on the output surface, better illustrating their relationship with data features in range space. To enable truly interactive exploration sessions, we further improve the runtime performance of this algorithm. In particular, we show that it is trivially parallelizable and that it scales nearly linearly with the number of cores. Further, we study acceleration data-structures both in geometrical domain and range space and we show how to generalize interval trees used in isosurface extraction to fiber surface extraction. Experiments demonstrate the superiority of our algorithm over previous work, both in terms of accuracy and running time, with up to two orders of magnitude speedups. This improvement enables interactive edits of range polygons with instantaneous updates of the fiber surface for exploration purpose. A VTK-based reference implementation is provided as additional material to reproduce our results.

This paper presents an efficient algorithm for the computation of the Reeb space of an input bivariate piecewise linear scalar function f defined on a tetrahedral mesh. By extending and generalizing algorithmic concepts from the univariate case to the bivariate one, we report the first practical, output-sensitive algorithm for the exact computation of such a Reeb space. The algorithm starts by identifying the Jacobi set of f, the bivariate analogs of critical points in the univariate case. Next, the Reeb space is computed by segmenting the input mesh along the new notion of Jacobi Fiber Surfaces, the bivariate analog of critical contours in the univariate case. We additionally present a simplification heuristic that enables the progressive coarsening of the Reeb space. Our algorithm is simple to implement and most of its computations can be trivially parallelized. We report performance numbers demonstrating orders of magnitude speedups over previous approaches, enabling for the first time the tractable computation of bivariate Reeb spaces in practice. Moreover, unlike range-based quantization approaches (such as the Joint Contour Net), our algorithm is parameter-free. We demonstrate the utility of our approach by using the Reeb space as a semi-automatic segmentation tool for bivariate data. In particular, we introduce continuous scatterplot peeling, a technique which enables the reduction of the cluttering in the continuous scatterplot, by interactively selecting the features of the Reeb space to project. We provide a VTK-based C++ implementation of our algorithm that can be used for reproduction purposes or for the development of new Reeb space based visualization techniques.

Abstract Scientific visualization has many effective methods for examining and exploring scalar and vector fields, but rather fewer for bivariate fields. We report the first general purpose approach for the interactive extraction of geometric separating surfaces in bivariate fields. This method is based on fiber surfaces: surfaces constructed from sets of fibers, the multivariate analogues of isolines. We show simple methods for fiber surface definition and extraction. In particular, we show a simple and efficient fiber surface extraction algorithm based on Marching Cubes. We also show how to construct fiber surfaces interactively with geometric primitives in the range of the function. We then extend this to build user interfaces that generate parameterized families of fiber surfaces with respect to arbitrary polygons. In the special case of isovalue‐gradient plots, fiber surfaces capture features geometrically for quantitative analysis that have previously only been analysed visually and qualitatively using multi‐dimensional transfer functions in volume rendering. We also demonstrate fiber surface extraction on a variety of bivariate data.

Gigapixel panoramas are an increasingly popular digital image application. They are often created as a mosaic of many smaller images. The mosaic acquisition can take many hours causing the individual images to differ in exposure and lighting conditions. A blending operation is often necessary to give the appearance of a seamless image. The blending quality depends on the magnitude of discontinuity along the image boundaries. Often, new boundaries, or seams, are first computed that minimize this transition. Current techniques based on multi-labeling Graph Cuts are too slow and memory intensive for gigapixel sized panoramas. In this paper, we present a parallel, out-of-core seam computing technique that is fast, has small memory footprint, and is capable of running efficiently on different types of parallel systems. Its maximum memory usage is configurable, in the form of a cache, which can improve performance by reducing redundant disk I/O and computations. It shows near-perfect scaling on symmetric multiprocessing systems and good scaling on clusters and distributed shared memory systems. Our technique improves the time required to compute seams for gigapixel imagery from many hours (or even days) to just a few minutes, while still producing boundaries with energy that is on-par with Graph Cuts.

Abstract This paper introduces a novel, non‐local characterization of critical points and their global relation in 2D uncertain scalar fields. The characterization is based on the analysis of the support of the probability density functions (PDF) of the input data. Given two scalar fields representing reliable estimations of the bounds of this support, our strategy identifies mandatory critical points: spatial regions and function ranges where critical points have to occur in any realization of the input. The algorithm provides a global pairing scheme for mandatory critical points which is used to construct mandatory join and split trees. These trees enable a visual exploration of the common topological structure of all possible realizations of the uncertain data. To allow multi‐scale visualization, we introduce a simplification scheme for mandatory critical point pairs revealing the most dominant features. Our technique is purely combinatorial and handles parametric distribution models and ensemble data. It does not depend on any computational parameter and does not suffer from numerical inaccuracy or global inconsistency. The algorithm exploits ideas of the established join/split tree computation. It is therefore simple to implement, and its complexity is output‐sensitive. We illustrate, evaluate, and verify our method on synthetic and real‐world data.

Interactions between atoms have a major influence on the chemical properties of molecular systems. While covalent interactions impose the structural integrity of molecules, noncovalent interactions govern more subtle phenomena such as protein folding, bonding or self assembly. The understanding of these types of interactions is necessary for the interpretation of many biological processes and chemical design tasks. While traditionally the electron density is analyzed to interpret the quantum chemistry of a molecular system, noncovalent interactions are characterized by low electron densities and only slight variations of them--challenging their extraction and characterization. Recently, the signed electron density and the reduced gradient, two scalar fields derived from the electron density, have drawn much attention in quantum chemistry since they enable a qualitative visualization of these interactions even in complex molecular systems and experimental measurements. In this work, we present the first combinatorial algorithm for the automated extraction and characterization of covalent and noncovalent interactions in molecular systems. The proposed algorithm is based on a joint topological analysis of the signed electron density and the reduced gradient. Combining the connectivity information of the critical points of these two scalar fields enables to visualize, enumerate, classify and investigate molecular interactions in a robust manner. Experiments on a variety of molecular systems, from simple dimers to proteins or DNA, demonstrate the ability of our technique to robustly extract these interactions and to reveal their structural relations to the atoms and bonds forming the molecules. For simple systems, our analysis corroborates the observations made by the chemists while it provides new visual and quantitative insights on chemical interactions for larger molecular systems.

Morse-Smale (MS) complexes have been gaining popularity as a tool for feature-driven data analysis and visualization. However, the quality of their geometric embedding and the sole dependence on the input scalar field data can limit their applicability when expressing application-dependent features. In this paper we introduce a new combinatorial technique to compute an MS complex that conforms to both an input scalar field and an additional, prior segmentation of the domain. The segmentation constrains the MS complex computation guaranteeing that boundaries in the segmentation are captured as separatrices of the MS complex. We demonstrate the utility and versatility of our approach with two applications. First, we use streamline integration to determine numerically computed basins/mountains and use the resulting segmentation as an input to our algorithm. This strategy enables the incorporation of prior flow path knowledge, effectively resulting in an MS complex that is as geometrically accurate as the employed numerical integration. Our second use case is motivated by the observation that often the data itself does not explicitly contain features known to be present by a domain expert. We introduce edit operations for MS complexes so that a user can directly modify their features while maintaining all the advantages of a robust topology-based representation.

Abstract We present a new curve skeleton model designed for surface modeling and processing. This skeleton is defined as the geometrical integration of a piecewise harmonic parameterization defined over a disk‐cylinder surface decomposition. This decomposition is computed using a progressive Region Graph reduction based on both geometric and topological criteria which can be iteratively optimized to improve region boundaries. The skeleton has an analytical form with regularity inherited from the surface one. Such a form offers well‐defined surface‐skeleton and skeleton‐surface projections. The resulting skeleton satisfies quality criteria which are relevant for skeleton‐based modeling and processing. We propose applications that benefit from our skeleton model, including local thickness editing, inset surface creation for shell mapping, as well as a new mid‐scale feature preserving smoothing.

Abstract We present CageR: A novel framework for converting animated 3D shape sequences into compact and stable cage‐based representations. Given a raw animated sequence with one‐to‐one point correspondences together with an initial cage embedding, our algorithm automatically generates smoothly varying cage embeddings which faithfully reconstruct the enclosed object deformation. Our technique is fast, automatic, oblivious to the cage coordinate system, provides controllable error and exploits a GPU implementation. At the core of our method, we introduce a new algebraic algorithm based on maximum volume sub‐matrices (maxvol) to speed up and stabilize the deformation inversion. We also present a new spectral regularization algorithm that can apply arbitrary regularization terms on selected subparts of the inversion spectrum. This step allows to enforce a highly localized cage regularization, guaranteeing its smooth variation along the sequence. We demonstrate the speed, accuracy and robustness of our framework on various synthetic and acquired data sets. The benefits of our approach are illustrated in applications such as animation compression and post‐editing.

A fundamental step in stitching several pictures to form a larger mosaic is the computation of boundary seams that minimize the visual artifacts in the transition between images. Current seam computation algorithms use optimization methods that may be slow, sequential, memory intensive, and prone to finding suboptimal solutions related to local minima of the chosen energy function. Moreover, even when these techniques perform well, their solution may not be perceptually ideal (or even good). Such an inflexible approach does not allow the possibility of user-based improvement. This paper introduces the Panorama Weaving technique for seam creation and editing in an image mosaic. First, Panorama Weaving provides a procedure to create boundaries for panoramas that is fast, has low memory requirements and is easy to parallelize. This technique often produces seams with lower energy than the competing global technique. Second, it provides the first interactive technique for the exploration of the seam solution space. This powerful editing capability allows the user to automatically extract energy minimizing seams given a sparse set of constraints. With a variety of empirical results, we show how Panorama Weaving allows the computation and editing of a wide range of digital panoramas including unstructured configurations.

The broad goals of verifiable visualization rely on correct algorithmic implementations. We extend a framework for verification of isosurfacing implementations to check topological properties. Specifically, we use stratified Morse theory and digital topology to design algorithms which verify topological invariants. Our extended framework reveals unexpected behavior and coding mistakes in popular publicly available isosurface codes.

Creating high-quality quad meshes from triangulated surfaces is a highly nontrivial task that necessitates consideration of various application specific metrics of quality. In our work, we follow the premise that automatic reconstruction techniques may not generate outputs meeting all the subjective quality expectations of the user. Instead, we put the user at the center of the process by providing a flexible, interactive approach to quadrangulation design. By combining scalar field topology and combinatorial connectivity techniques, we present a new framework, following a coarse to fine design philosophy, which allows for explicit control of the subjective quality criteria on the output quad mesh, at interactive rates. Our quadrangulation framework uses the new notion of Reeb atlas editing, to define with a small amount of interactions a coarse quadrangulation of the model, capturing the main features of the shape, with user prescribed extraordinary vertices and alignment. Fine grain tuning is easily achieved with the notion of connectivity texturing, which allows for additional extraordinary vertices specification and explicit feature alignment, to capture the high-frequency geometries. Experiments demonstrate the interactivity and flexibility of our approach, as well as its ability to generate quad meshes of arbitrary resolution with high-quality statistics, while meeting the user’s own subjective requirements.

We present a combinatorial algorithm for the general topological simplification of scalar fields on surfaces. Given a scalar field f, our algorithm generates a simplified field g that provably admits only critical points from a constrained subset of the singularities of f, while guaranteeing a small distance ||f - g||∞ for data-fitting purpose. In contrast to previous algorithms, our approach is oblivious to the strategy used for selecting features of interest and allows critical points to be removed arbitrarily. When topological persistence is used to select the features of interest, our algorithm produces a standard ϵ-simplification. Our approach is based on a new iterative algorithm for the constrained reconstruction of sub- and sur-level sets. Extensive experiments show that the number of iterations required for our algorithm to converge is rarely greater than 2 and never greater than 5, yielding O(n log(n)) practical time performances. The algorithm handles triangulated surfaces with or without boundary and is robust to the presence of multi-saddles in the input. It is simple to implement, fast in practice and more general than previous techniques. Practically, our approach allows a user to arbitrarily simplify the topology of an input function and robustly generate the corresponding simplified function. An appealing application area of our algorithm is in scalar field design since it enables, without any threshold parameter, the robust pruning of topological noise as selected by the user. This is needed for example to get rid of inaccuracies introduced by numerical solvers, thereby providing topological guarantees needed for certified geometry processing. Experiments show this ability to eliminate numerical noise as well as validate the time efficiency and accuracy of our algorithm. We provide a lightweight C++ implementation as supplemental material that can be used for topological cleaning on surface meshes.

Large-scale simulations are increasingly being used to study complex scientific and engineering phenomena. As a result, advanced visualization and data analysis are also becoming an integral part of the scientific process. Often, a key step in extracting insight from these large simulations involves the definition, extraction, and evaluation of features in the space and time coordinates of the solution. However, in many applications, these features involve a range of parameters and decisions that will affect the quality and direction of the analysis. Examples include particular level sets of a specific scalar field, or local inequalities between derived quantities. A critical step in the analysis is to understand how these arbitrary parameters/decisions impact the statistical properties of the features, since such a characterization will help to evaluate the conclusions of the analysis as a whole. We present a new topological framework that in a single-pass extracts and encodes entire families of possible features definitions as well as their statistical properties. For each time step we construct a hierarchical merge tree a highly compact, yet flexible feature representation. While this data structure is more than two orders of magnitude smaller than the raw simulation data it allows us to extract a set of features for any given parameter selection in a postprocessing step. Furthermore, we augment the trees with additional attributes making it possible to gather a large number of useful global, local, as well as conditional statistic that would otherwise be extremely difficult to compile. We also use this representation to create tracking graphs that describe the temporal evolution of the features over time. Our system provides a linked-view interface to explore the time-evolution of the graph interactively alongside the segmentation, thus making it possible to perform extensive data analysis in a very efficient manner. We demonstrate our framework by extracting and analyzing burning cells from a large-scale turbulent combustion simulation. In particular, we show how the statistical analysis enabled by our techniques provides new insight into the combustion process.

The advent of highly accurate, large scale volumetric simulations has made data analysis and visualization techniques an integral part of the modern scientific process. To develop new insights from raw data, scientists need the ability to define features of interest in a flexible manner and to understand how changes in the feature definition impact the subsequent analysis of the data. Therefore, simply exploring the raw data is not sufficient. This paper presents a new topological framework for the analysis of large scale, time-varying, turbulent combustion simulations. It allows the scientists to interactively explore the complete parameter space of fuel consumption thresholds for an entire time-dependent combustion simulation. By computing augmented merge trees and their corresponding data segmentations, the system allows the user complete flexibility to segment, select, and track burning cells through time thanks to a linked view interface. We developed this technique in the context of low-swirl turbulent pre-mixed same simulation analysis, where the topological abstractions enable an efficient tracking through time of the burning cells and provide new qualitative and quantitative insights into the dynamics of the combustion process.

Simulations that require massive amounts of computing power and generate tens of terabytes of data are now part of the daily lives of scientists. Analyzing and visualizing the results of these simulations as they are computed can lead not only to early insights but also to useful knowledge that can be provided as feedback to the simulation, avoiding unnecessary use of computing power. Our work is aimed at making advanced visualization tools available to scientists in a user-friendly, Web-based environment where they can be accessed anytime from anywhere. In the context of turbulent combustion for example, visualization is used to understand the coupling between turbulence and the turbulent mixing of scalars. Although isosurface generation is a useful technique in this scenario, computing and rendering isosurfaces one at a time is expensive and not particularly well-suited for such a Web-based framework. In this paper we propose the use of a summary structure, called contour tree, that captures the topological structure of a scalar field and guides the user in identifying useful isosurfaces. We have also designed an interface which has been integrated with a Web-based simulation monitoring system, that allows users to interact with and explore multiple isosurfaces.

Abstract This paper presents a novel approach for fast and efficient partial shape retrieval on a collection of 3D shapes. Each shape is represented by a Reeb graph associated with geometrical signatures. Partial similarity between two shapes is evaluated by computing a variant of their maximum common sub‐graph. By investigating Reeb graph theory, we take advantage of its intrinsic properties at two levels. First, we show that the segmentation of a shape by a Reeb graph provides charts with disk or annulus topology only. This topology control enables the computation of concise and efficient sub‐part geometrical signatures based on parameterisation techniques. Secondly, we introduce the notion of Reeb pattern on a Reeb graph along with its structural signature. We show this information discards Reeb graph structural distortion and still depicts the topology of the related sub‐parts. The number of combinations to evaluate in the matching process is then dramatically reduced by only considering the combinations of topology equivalent Reeb patterns. The proposed framework is invariant against rigid transformations and robust against non‐rigid transformations and surface noise. It queries the collection in interactive time (from 4 to 30 seconds for the largest queries). It outperforms the competing methods of the SHREC 2007 contest in term of NDCG vector and provides, respectively, a gain of 14.1% and 40.9% on the approaches by Biasotti et al.[ BMSF06 ]and Cornea et al.[ CDS*05 ]. As an application, we present an intelligent modelling‐by‐example system which enables a novice user to rapidly create new 3D shapes by composing shapes of a collection having similar sub‐parts.

This paper introduces an efficient algorithm for computing the Reeb graph of a scalar function f defined on a volumetric mesh M in R3. We introduce a procedure called "loop surgery" that transforms M into a mesh M' by a sequence of cuts and guarantees the Reeb graph of f(M') to be loop free. Therefore, loop surgery reduces Reeb graph computation to the simpler problem of computing a contour tree, for which well-known algorithms exist that are theoretically efficient (O(n log n)) and fast in practice. Inverse cuts reconstruct the loops removed at the beginning. The time complexity of our algorithm is that of a contour tree computation plus a loop surgery overhead, which depends on the number of handles of the mesh. Our systematic experiments confirm that for real-life data, this overhead is comparable to the computation of the contour tree, demonstrating virtually linear scalability on meshes ranging from 70 thousand to 3.5 million tetrahedra. Performance numbers show that our algorithm, although restricted to volumetric data, has an average speedup factor of 6,500 over the previous fastest techniques, handling larger and more complex data-sets.We demonstrate the versatility of our approach by extending fast topologically clean iso surface extraction to non simply-connected domains. We apply this technique in the context of pressure analysis for mechanical design. In this case, our technique produces results in matter of seconds even for the largest meshes. For the same models, previous Reeb graph techniques do not produce a result.

Shape skeleton extraction is a fundamental pre-processing task in shape-based pattern recognition. This paper presents a new algorithm for fast and precise extraction of kinematic skeletons of 3D dynamic surface meshes. Unlike previous approaches, surface motions are characterized by the mesh edge-length deviation induced by its transformation through time. Then a static skeleton extraction algorithm based on Reeb graphs exploits this latter information to extract the kinematic skeleton. This hybrid static and dynamic shape analysis enables the precise detection of objects¿ articulations as well as shape topological transitions corresponding to possibly-articulated immobile objects¿ features. Experiments show that the proposed algorithm is faster than previous techniques and still achieves better accuracy.

In this paper, we propose to address the semantic- oriented 3D mesh hierarchical segmentation problem, using enhanced topological skeletons. This high level information drives both the feature boundary computation as well as the feature hierarchy definition. Proposed hierarchical scheme is based on the key idea that the topology of a feature is a more important decomposition criterion than its geometry. First, the enhanced topological skeleton of the input triangulated surface is constructed. Then it is used to delimit the core of the object and to identify junction areas. This second step results in a fine segmentation of the object. Finally, a fine to coarse strategy enables a semantic- oriented hierarchical composition of features, subdividing human limbs into arms and hands for example. Method performance is evaluated according to seven criteria enumerated in latest segmentation surveys [3]. Thanks to the high level description it uses as an input, presented approach results, with low computation times, in robust and meaningful compatible hierarchical decompositions.