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In this paper, we present a comprehensive evaluation to establish a robust and efficient framework for Lagrangian-based particle tracing using deep neural networks (DNNs). Han et al. (2021) first proposed a DNN-based approach to learn Lagrangian representations and demonstrated accurate particle tracing for an analytic 2D flow field. In this paper, we extend and build upon this prior work in significant ways. First, we evaluate the performance of DNN models to accurately trace particles in various settings, including 2D and 3D time-varying flow fields, flow fields from multiple applications, flow fields with varying complexity, as well as structured and unstructured input data. Second, we conduct an empirical study to inform best practices with respect to particle tracing model architectures, activation functions, and training data structures. Third, we conduct a comparative evaluation of prior techniques that employ flow maps as input for exploratory flow visualization. Specifically, we compare our extended model against its predecessor by Han et al. (2021), as well as the conventional approach that uses triangulation and Barycentric coordinate interpolation. Finally, we consider the integration and adaptation of our particle tracing model with different viewers. We provide an interactive web-based visualization interface by leveraging the efficiencies of our framework, and perform high-fidelity interactive visualization by integrating it with an OSPRay-based viewer. Overall, our experiments demonstrate that using a trained DNN model to predict new particle trajectories requires a low memory footprint and results in rapid inference. Following best practices for large 3D datasets, our deep learning approach using GPUs for inference is shown to require approximately 46 times less memory while being more than 400 times faster than the conventional methods., Comment: Accepted by Pacific Vis 2024

Visualizing the uncertainty of ensemble simulations is challenging due to the large size and multivariate and temporal features of ensemble data sets. One popular approach to studying the uncertainty of ensembles is analyzing the positional uncertainty of the level sets. Probabilistic marching cubes is a technique that performs Monte Carlo sampling of multivariate Gaussian noise distributions for positional uncertainty visualization of level sets. However, the technique suffers from high computational time, making interactive visualization and analysis impossible to achieve. This paper introduces a deep-learning-based approach to learning the level-set uncertainty for two-dimensional ensemble data with a multivariate Gaussian noise assumption. We train the model using the first few time steps from time-varying ensemble data in our workflow. We demonstrate that our trained model accurately infers uncertainty in level sets for new time steps and is up to 170X faster than that of the original probabilistic model with serial computation and 10X faster than that of the original parallel computation., Comment: 5 pages, IEEE Vis 2022 Short Paper

Time-varying vector fields produced by computational fluid dynamics simulations are often prohibitively large and pose challenges for accurate interactive analysis and exploration. To address these challenges, reduced Lagrangian representations have been increasingly researched as a means to improve scientific time-varying vector field exploration capabilities. This paper presents a novel deep neural network-based particle tracing method to explore time-varying vector fields represented by Lagrangian flow maps. In our workflow, in situ processing is first utilized to extract Lagrangian flow maps, and deep neural networks then use the extracted data to learn flow field behavior. Using a trained model to predict new particle trajectories offers a fixed small memory footprint and fast inference. To demonstrate and evaluate the proposed method, we perform an in-depth study of performance using a well-known analytical data set, the Double Gyre. Our study considers two flow map extraction strategies as well as the impact of the number of training samples and integration durations on efficacy, evaluates multiple sampling options for training and testing and informs hyperparameter settings. Overall, we find our method requires a fixed memory footprint of 10.5 MB to encode a Lagrangian representation of a time-varying vector field while maintaining accuracy. For post hoc analysis, loading the trained model costs only two seconds, significantly reducing the burden of I/O when reading data for visualization. Moreover, our parallel implementation can infer one hundred locations for each of two thousand new pathlines across the entire temporal resolution in 1.3 seconds using one NVIDIA Titan RTX GPU., Comment: The paper has been accepted to publish by Journal of Flow Visualization and Image Processing

To broaden the scope of van der Waals 2D magnets, we report the synthesis and magnetism of covalent 2D magnetic Cr$_2$Te$_3$ with a thickness down to one-unit-cell. The 2D Cr$_2$Te$_3$ crystals exhibit robust ferromagnetism with a Curie temperature of 180 K, a large perpendicular anisotropy of 7*105 J m-3, and a high coercivity of ~ 4.6 kG at 20 K. First-principles calculations further show a transition from canted to collinear ferromagnetism, a transition from perpendicular to in-plane anisotropy, and emergent half-metallic behavior in atomically-thin Cr$_2$Te$_3$, suggesting its potential application for injecting carriers with high spin polarization into spintronic devices.

Intrinsic antiferromagnetism in van der Waals (vdW) monolayer (ML) crystals enriches the understanding regarding two-dimensional (2D) magnetic orders and holds special virtues over ferromagnetism in spintronic applications. However, the studies on intrinsic antiferromagnetism are sparse, owing to the lack of net magnetisation. In this study, by combining spin-polarised scanning tunnelling microscopy and first-principles calculations, we investigate the magnetism of vdW ML CrTe2, which has been successfully grown through molecular beam epitaxy. Surprisingly, we observe a stable antiferromagnetic (AFM) order at the atomic scale in the ML crystal, whose bulk is a strong ferromagnet, and correlate its imaged zigzag spin texture with the atomic lattice structure. The AFM order exhibits an intriguing noncollinear spin-flop transition under magnetic fields, consistent with its calculated moderate magnetic anisotropy. The findings of this study demonstrate the intricacy of 2D vdW magnetic materials and pave the way for their in-depth studies., Comment: 28 pages, 4 figures, Nature Communications, accepted

We present dw2, a flexible and easy-to-use software infrastructure for interactive rendering of large tiled display walls. Our library represents the tiled display wall as a single virtual screen through a display "service", which renderers connect to and send image tiles to be displayed, either from an on-site or remote cluster. The display service can be easily configured to support a range of typical network and display hardware configurations; the client library provides a straightforward interface for easy integration into existing renderers. We evaluate the performance of our display wall service in different configurations using a CPU and GPU ray tracer, in both on-site and remote rendering scenarios using multiple display walls, Comment: 5 pages, IEEE Vis 2020 short paper

MnBi$_2$Te$_4$ is an antiferromagnetic topological insulator which stimulates intense interests due to the exotic quantum phenomena and promising device applications. Surface structure is a determinant factor to understand the novel magnetic and topological behavior of MnBi2Te4, yet its precise atomic structure remains elusive. Here, we discovered a spontaneous surface collapse and reconstruction in few-layer MnBi2Te4 exfoliated under delicate protection. Instead of the ideal septuple-layer structure in the bulk, the collapsed surface is shown to reconstruct as Mn-doped Bi$_2$Te$_3$ quintuple-layer and Mn$_x$Bi$_y$Te double-layer with a clear van der Waals gap in between. Combining with first-principles calculations, such spontaneous surface collapse is attributed to the abundant intrinsic Mn-Bi antisite defects and tellurium vacancy in the exfoliated surface, which is further supported by in-situ annealing and electron irradiation experiments. Our results shed light on the understanding of the intricate surface-bulk correspondence of MnBi$_2$Te$_4$, and provide insightful perspective of the surface-related quantum measurements in MnBi$_2$Te$_4$ few-layer devices., Comment: Main text: 30 pages, 5 figures. Supporting information: 10 pages, 10 figures

This paper presents a comprehensive study of interactive rendering techniques for large 3D line sets with transparency. The rendering of transparent lines is widely used for visualizing trajectories of tracer particles in flow fields. Transparency is then used to fade out lines deemed unimportant, based on, for instance, geometric properties or attributes defined along them. Since accurate blending of transparent lines requires rendering the lines in back-to-front or front-to-back order, enforcing this order for 3D line sets with tens or even hundreds of thousands of elements becomes challenging. In this paper, we study CPU and GPU rendering techniques for large transparent 3D line sets. We compare accurate and approximate techniques using optimized implementations and a number of benchmark data sets. We discuss the effects of data size and transparency on quality, performance and memory consumption. Based on our study, we propose two improvements to per-pixel fragment lists and multi-layer alpha blending. The first improves the rendering speed via an improved GPU sorting operation, and the second improves rendering quality via a transparency-based bucketing., Comment: 16 pages, 8 pages appendix

BaZrS3 is a prototypical chalcogenide perovskite, an emerging class of unconventional semiconductor. Recent results on powder samples reveal that it is a material with a direct band gap of 1.7-1.8 eV, a very strong light-matter interaction, and a high chemical stability. However, many of the fundamental properties are unknown, hindering the ability to apply BaZrS3 for optoelectronics. Here we report the fabrication of BaZrS3 thin films, by sulfurization of oxide films deposited by pulsed laser deposition. We show that these films are n-type with carrier densities in the range of 10^19-10^20 cm^-3. Depending on the processing temperature, the Hall mobility ranges from 2.1 to 13.7 cm^2/Vs. The absorption coefficient is > 10^5 cm-1 at photon energy > 1.97 eV. Temperature dependent conductivity measurements suggest shallow donor levels. These results assure that BaZrS3 is a promising candidate for optoelectronics such as photodetectors, photovoltaics, and light emitting diodes.