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The nature of the magnetic ground state of highly frustrated systems remained puzzling to this day. Here, we have performed multifrequency electron spin resonance (ESR) measurements on a putative quantum spin liquid compound $\kappa$-(BEDT-TTF)$_2$Ag$_2$(CN)$_3$, which is a rare example of $S = 1/2$ spins on a triangular lattice. At high temperatures, the spin susceptibility exhibits a weak temperature dependence which can be described by the Heisenberg model with an antiferromagnetic exchange interaction of strength $J/k_B \approx 175$ K. At low temperatures, however, the rapid drop of the static spin susceptibility, together with monotonic decrease of the ESR linewidth indicates that strong singlet correlations develop below a pairing energy scale $T^*$ accompanied by a spin gap. On the other hand, a weak Curie-like spin susceptibility and the angular dependence of the linewidth suggest additional contribution from impurity spins. We propose the gradual formation of spin singlets with an inhomogeneous spin gap at low temperatures.

Modern science and industry rely on computational models for simulation, prediction, and data analysis. Spatial blind source separation (SBSS) is a model used to analyze spatial data. Designed explicitly for spatial data analysis, it is superior to popular non-spatial methods, like PCA. However, a challenge to its practical use is setting two complex tuning parameters, which requires parameter space analysis. In this paper, we focus on sensitivity analysis (SA). SBSS parameters and outputs are spatial data, which makes SA difficult as few SA approaches in the literature assume such complex data on both sides of the model. Based on the requirements in our design study with statistics experts, we developed a visual analytics prototype for data type agnostic visual sensitivity analysis that fits SBSS and other contexts. The main advantage of our approach is that it requires only dissimilarity measures for parameter settings and outputs. We evaluated the prototype heuristically with visualization experts and through interviews with two SBSS experts. In addition, we show the transferability of our approach by applying it to microclimate simulations. Study participants could confirm suspected and known parameter-output relations, find surprising associations, and identify parameter subspaces to examine in the future. During our design study and evaluation, we identified challenging future research opportunities.

Guidance can support users during the exploration and analysis of complex data. Previous research focused on characterizing the theoretical aspects of guidance in visual analytics and implementing guidance in different scenarios. However, the evaluation of guidance-enhanced visual analytics solutions remains an open research question. We tackle this question by introducing and validating a practical evaluation methodology for guidance in visual analytics. We identify eight quality criteria to be fulfilled and collect expert feedback on their validity. To facilitate actual evaluation studies, we derive two sets of heuristics. The first set targets heuristic evaluations conducted by expert evaluators. The second set facilitates end-user studies where participants actually use a guidance-enhanced system. By following such a dual approach, the different quality criteria of guidance can be examined from two different perspectives, enhancing the overall value of evaluation studies. To test the practical utility of our methodology, we employ it in two studies to gain insight into the quality of two guidance-enhanced visual analytics solutions, one being a work-in-progress research prototype, and the other being a publicly available visualization recommender system. Based on these two evaluations, we derive good practices for conducting evaluations of guidance in visual analytics and identify pitfalls to be avoided during such studies., Comment: Accepted to IEEE VIS 2023

Draco has been developed as an automated visualization recommendation system formalizing design knowledge as logical constraints in ASP (Answer-Set Programming). With an increasing set of constraints and incorporated design knowledge, even visualization experts lose overview in Draco and struggle to retrace the automated recommendation decisions made by the system. Our paper proposes an Visual Analytics (VA) approach to visualize and analyze Draco's constraints. Our VA approach is supposed to enable visualization experts to accomplish identified tasks regarding the knowledge base and support them in better understanding Draco. We extend the existing data extraction strategy of Draco with a data processing architecture capable of extracting features of interest from the knowledge base. A revised version of the ASP grammar provides the basis for this data processing strategy. The resulting incorporated and shared features of the constraints are then visualized using a hypergraph structure inside the radial-arranged constraints of the elaborated visualization. The hierarchical categories of the constraints are indicated by arcs surrounding the constraints. Our approach is supposed to enable visualization experts to interactively explore the design rules' violations based on highlighting respective constraints or recommendations. A qualitative and quantitative evaluation of the prototype confirms the prototype's effectiveness and value in acquiring insights into Draco's recommendation process and design constraints., Comment: To be presented at VIS 2023

Set visualization facilitates the exploration and analysis of set-type data. However, how sets should be visualized when the data is uncertain is still an open research challenge. To address the problem of depicting uncertainty in set visualization, we ask (i) which aspects of set type data can be affected by uncertainty and (ii) which characteristics of uncertainty influence the visualization design. We answer these research questions by first developing a conceptual framework that brings together (i) the information that is primarily relevant in sets (i.e., set membership, set attributes, and element attributes) and (ii) different plausible categories of (un)certainty (i.e., certainty, undefined uncertainty as a binary fact, and defined uncertainty as quantifiable measure). Based on the conceptual framework, we systematically discuss visualization examples of integrating uncertainty in set visualizations. We draw on existing knowledge about general uncertainty visualization and fill gaps where set-specific aspects have not yet been considered sufficiently.

Dynamic networks reflect temporal changes occurring to the graph's structure and are used to model a wide variety of problems in many application fields. We investigate the design space of dynamic graph visualization along two major dimensions: the network structural and temporal representation. Significant research has been conducted evaluating the benefits and drawbacks of different structural representations for static graphs, however, few extend this comparison to a dynamic network setting. We conduct a study where we assess the participants' response times, accuracy, and preferences for different combinations of the graph's structural and temporal representations on typical dynamic network exploration tasks, with and without support of common interaction methods. Our results suggest that matrices provide better support for tasks on lower-level entities and basic interactions require longer response times while increasing accuracy. Node-link with auto animation proved to be the quickest and most accurate combination overall, while animation with playback control the most preferred temporal encoding., Comment: Appears in the Proceedings of the 30th International Symposium on Graph Drawing and Network Visualization (GD 2022)

A typical problem in Visual Analytics is that users are highly trained experts in their application domains, but have mostly no experience in using VA systems. Thus, users often have difficulties interpreting and working with visual representations. To overcome these problems, user assistance can be incorporated into VA systems to guide experts through the analysis while closing their knowledge gaps. Different types of user assistance can be applied to extend the power of VA, enhance the user's experience, and broaden the audience for VA. Although different approaches to visualization onboarding and guidance in VA already exist, there is a lack of research on how to design and integrate them in effective and efficient ways. Therefore, we aim at putting together the pieces of the mosaic to form a coherent whole. Based on the Knowledge-Assisted Visual Analytics model, we contribute a conceptual model of user assistance for VA by integrating the process of visualization onboarding and guidance as the two main approaches in this direction. As a result, we clarify and discuss the commonalities and differences between visualization onboarding and guidance, and discuss how they benefit from the integration of knowledge extraction and exploration. Finally, we discuss our descriptive model by applying it to VA tools integrating visualization onboarding and guidance, and showing how they should be utilized in different phases of the analysis in order to be effective and accepted by the user., Comment: Elsevier Visual Informatics (revised version under review)

Analysis of spatial multivariate data, i.e., measurements at irregularly-spaced locations, is a challenging topic in visualization and statistics alike. Such data are integral to many domains, e.g., indicators of valuable minerals are measured for mine prospecting. Popular analysis methods, like PCA, often by design do not account for the spatial nature of the data. Thus they, together with their spatial variants, must be employed very carefully. Clearly, it is preferable to use methods that were specifically designed for such data, like spatial blind source separation (SBSS). However, SBSS requires two tuning parameters, which are themselves complex spatial objects. Setting these parameters involves navigating two large and interdependent parameter spaces, while also taking into account prior knowledge of the physical reality represented by the data. To support analysts in this process, we developed a visual analytics prototype. We evaluated it with experts in visualization, SBSS, and geochemistry. Our evaluations show that our interactive prototype allows to define complex and realistic parameter settings efficiently, which was so far impractical. Settings identified by a non-expert led to remarkable and surprising insights for a domain expert. Therefore, this paper presents important first steps to enable the use of a promising analysis method for spatial multivariate data.

The recent wave of detections of interstellar aromatic molecules has sparked interest in the chemical behavior of aromatic molecules under astrophysical conditions. In most cases, these detections have been made through chemically related molecules, called proxies, that implicitly indicate the presence of a parent molecule. In this study, we present the results of the theoretical evaluation of the hydrogenation reactions of different aromatic molecules (benzene, pyridine, pyrrole, furan, thiophene, silabenzene, and phosphorine). The viability of these reactions allows us to evaluate the resilience of these molecules to the most important reducing agent in the interstellar medium, the hydrogen atom (H). All significant reactions are exothermic and most of them present activation barriers, which are, in several cases, overcome by quantum tunneling. Instanton reaction rate constants are provided between 50 K and 500 K. For the most efficiently formed radicals, a second hydrogenation step has been studied. We propose that hydrogenated derivatives of furan, pyrrole, and specially 2,3-dihydropyrrole, 2,5-dihydropyrrole, 2,3-dihydrofuran, and 2,5-dihydrofuran are promising candidates for future interstellar detections.

Low-dimensional organic conductors show a rich phase diagram, which has, despite all efforts, still some unexploed regions. Charge ordered phases present in many compounds of the (TMTTF)$_2 X$ family are typically studied with their unique electronic properties in mind. An influence on the spin arrangement is, however, not expected at first glance. Here, we report temperature and angle dependent electron spin resonance (ESR) measurements on the quasi one-dimensional organic conductor (TMTTF)$_2$NO$_3$. We found that the (TMTTF)$_2$NO$_3$ compound develops a peculiar anisotropy with a doubled periodicity ($ab'$-plane) of the ESR linewidth below about $T_\text{CO}=250\pm 10$ K. This behavior is similar to observations in the related compounds (TMTTF)$_2 X$ ($X$ = PF$_6$, SbF$_6$ and AsF$_6$), where it has been attributed to relaxation processes of magnetically inequivalent sites in the charge-ordered state. For the structural analogous (TMTTF)$_2$ClO$_4$, known for the absence of charge order, such angular dependence of the ESR signal is not observed. Therefore, our ESR measurements lead us to conclude that a charge-order phase is stabilized in the title compound below $T_\text{CO} \approx 250$ K.

We performed angular and temperature-dependent electron-spin-resonance measurements in the quasi-two-dimensional organic conductor $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]I. The interlayer spin-diffusion is much weaker compared to the Cl- and Br-analogues, which are antiferromagnetic insulator and paramagnetic metal, respectively; $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]I behaves insulating when cooled below $T$ = 200 K. A spin gap ($\Delta\approx$ 18 K) opens at low temperatures leading to a spin-singlet state. Due to intrinsic disorder a substantial number of spins ($\sim$ 1 $\%$) remains unpaired. We observe additional signals below $T$ = 4 K with a pronounced anisotropy indicating the presence of local magnetic moments coupled to some fraction of those unpaired spins.

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the construction of new machine-learning potentials can seem a daunting task, as it involves data-science techniques that are not yet common in chemistry and materials science. Here, we provide a tutorial-style overview of strategies and best practices for the construction of artificial neural network (ANN) potentials. We illustrate the most important aspects of (i) data collection, (ii) model selection, (iii) training and validation, and (iv) testing and refinement of ANN potentials on the basis of practical examples. Current research in the areas of active learning and delta learning are also discussed in the context of ANN potentials. This tutorial review aims at equipping computational chemists and materials scientists with the required background knowledge for ANN potential construction and application, with the intention to accelerate the adoption of the method, so that it can facilitate exciting research that would otherwise be challenging with conventional strategies., Comment: 19 pages, 11 figures

Temporal Blind Source Separation (TBSS) is used to obtain the true underlying processes from noisy temporal multivariate data, such as electrocardiograms. TBSS has similarities to Principal Component Analysis (PCA) as it separates the input data into univariate components and is applicable to suitable datasets from various domains, such as medicine, finance, or civil engineering. Despite TBSS's broad applicability, the involved tasks are not well supported in current tools, which offer only text-based interactions and single static images. Analysts are limited in analyzing and comparing obtained results, which consist of diverse data such as matrices and sets of time series. Additionally, parameter settings have a big impact on separation performance, but as a consequence of improper tooling, analysts currently do not consider the whole parameter space. We propose to solve these problems by applying visual analytics (VA) principles. Our primary contribution is a design study for TBSS, which so far has not been explored by the visualization community. We developed a task abstraction and visualization design in a user-centered design process. Task-specific assembling of well-established visualization techniques and algorithms to gain insights in the TBSS processes is our secondary contribution. We present TBSSvis, an interactive web-based VA prototype, which we evaluated extensively in two interviews with five TBSS experts. Feedback and observations from these interviews show that TBSSvis supports the actual workflow and combination of interactive visualizations that facilitate the tasks involved in analyzing TBSS results.