Remco Chang’s research while affiliated with Tufts University and other places

Functionalization is poised to play a prominent role in MOF development as it could become the to-go strategy to bestow extant MOF with new properties, and to control MOF pore shape and size by modulating polymorph selection. Thus, to speed up MOF development through computational work, a better (predictive) understanding on how functionalization impacts MOF synthesizability is needed. Here we use a data-driven approach where molecular dynamics simulations on 5,000+ MOFs are used to shed light on how functionalization affects MOF free energy, as the latter has been largely tied to MOF synthesizability and polymorph selection. More consistently in MOFs with higher void fractions, we find that functionalization generally reduces free energy, with entropy contributing significantly to this thermodynamic stabilization. Although with some functionalizations (-CF3, -F, -Br, -SH, -OH) the role of entropy is more apparent than with others (-CN, -CH3, -NO2, -NH3). Through uneven stabilization of polymorphs, we also find functionalization (more often with -Br, -CN and -CF3) as capable of altering polymorph (topology) selection relative to original non-functionalized polymorphic families. However, no switch in polymorph stability ever occurred when the original (unfunctionalized) polymorphs were separated by more than 1.42 kJ/mol per MOF atom. We show that machine learning can predict functionalization-induced free energy change of a parent MOF with a mean absolute error of 0.16 kJ/mol per atom, using only physical properties of the parent MOF and the functional group as input. The ML-based SHAP analysis agrees with human analysis on the functionalization molecular mass and the hydrogen fraction of the parent MOF being among the factors that influence change in free energy the most. Finally, we present a publicly accessible dynamic interface to visualize and navigate the free energy data , thereby encouraging the research community to engage with and utilize the data to help uncover new insights.

Dimensionality reduction techniques are widely used for visualizing high-dimensional data. However, support for interpreting patterns of dimension reduction results in the context of the original data space is often insufficient. Consequently, users may struggle to extract insights from the projections. In this paper, we introduce DimBridge, a visual analytics tool that allows users to interact with visual patterns in a projection and retrieve corresponding data patterns. DimBridge supports several interactions, allowing users to perform various analyses, from contrasting multiple clusters to explaining complex latent structures. Leveraging first-order predicate logic, DimBridge identifies subspaces in the original dimensions relevant to a queried pattern and provides an interface for users to visualize and interact with them. We demonstrate how DimBridge can help users overcome the challenges associated with interpreting visual patterns in projections

Visual validation of regression models in scatterplots is a common practice for assessing model quality, yet its efficacy remains unquantified. We conducted two empirical experiments to investigate individuals' ability to visually validate linear regression models (linear trends) and to examine the impact of common visualization designs on validation quality. The first experiment showed that the level of accuracy for visual estimation of slope (i.e., fitting a line to data) is higher than for visual validation of slope (i.e., accepting a shown line). Notably, we found bias toward slopes that are “too steep” in both cases. This lead to novel insights that participants naturally assessed regression with orthogonal distances between the points and the line (i.e., ODR regression) rather than the common vertical distances (OLS regression). In the second experiment, we investigated whether incorporating common designs for regression visualization (error lines, bounding boxes, and confidence intervals) would improve visual validation. Even though error lines reduced validation bias, results failed to show the desired improvements in accuracy for any design. Overall, our findings suggest caution in using visual model validation for linear trends in scatterplots

Visual validation of regression models in scatterplots is a common practice for assessing model quality, yet its efficacy remains unquantified. We conducted two empirical experiments to investigate individuals' ability to visually validate linear regression models (linear trends) and to examine the impact of common visualization designs on validation quality. The first experiment showed that the level of accuracy for visual estimation of slope (i.e., fitting a line to data) is higher than for visual validation of slope (i.e., accepting a shown line). Notably, we found bias toward slopes that are "too steep" in both cases. This lead to novel insights that participants naturally assessed regression with orthogonal distances between the points and the line (i.e., ODR regression) rather than the common vertical distances (OLS regression). In the second experiment, we investigated whether incorporating common designs for regression visualization (error lines, bounding boxes, and confidence intervals) would improve visual validation. Even though error lines reduced validation bias, results failed to show the desired improvements in accuracy for any design. Overall, our findings suggest caution in using visual model validation for linear trends in scatterplots.

Characterizing local bonding environments in complex materials is essential for understanding and optimizing their properties. Equally as important is the ability to predict local motifs as a function of synthesis...

This study presents insights from interviews with nineteen Knowledge Graph (KG) practitioners who work in both enterprise and academic settings on a wide variety of use cases. Through this study, we identify critical challenges experienced by KG practitioners when creating, exploring, and analyzing KGs that could be alleviated through visualization design. Our findings reveal three major personas among KG practitioners - KG Builders, Analysts, and Consumers - each of whom have their own distinct expertise and needs. We discover that KG Builders would benefit from schema enforcers, while KG Analysts need customizable query builders that provide interim query results. For KG Consumers, we identify a lack of efficacy for node-link diagrams, and the need for tailored domain-specific visualizations to promote KG adoption and comprehension. Lastly, we find that implementing KGs effectively in practice requires both technical and social solutions that are not addressed with current tools, technologies, and collaborative workflows. From the analysis of our interviews, we distill several visualization research directions to improve KG usability, including knowledge cards that balance digestibility and discoverability, timeline views to track temporal changes, interfaces that support organic discovery, and semantic explanations for AI and machine learning predictions.

Data integration is often performed to consolidate information from multiple disparate data sources during visual data analysis. However, integration operations are usually separate from visual analytics operations such as encode and filter in both interface design and empirical research. We conducted a preliminary user study to investigate whether and how data integration should be incorporated directly into the visual analytics process. We used two interface alternatives featuring contrasting approaches to the data preparation and analysis workflow: manual file-based ex-situ integration as a separate step from visual analytics operations; and automatic UI-based in-situ integration merged with visual analytics operations. Participants were asked to complete specific and free-form tasks with each interface, browsing for patterns, generating insights, and summarizing relationships between attributes distributed across multiple files. Analyzing participants’ interactions and feedback, we found both task completion time and total interactions to be similar across interfaces and tasks, as well as unique integration strategies between interfaces and emergent behaviors related to satisficing and cognitive bias. Participants’ time spent and interactions emergent strategies revealed that in-situ integration enabled users to spend more time on analysis tasks compared with ex-situ integration. Participants’ integration strategies and analytical behaviors revealed differences in interface usage for generating and tracking hypotheses and insights , yet their emergent behaviors suggested that in-situ integration could negatively affect the ability to generate and track hypotheses and insights. With these results, we synthesized preliminary guidelines for designing future visual analytics interfaces that can support integrating attributes throughout an active analysis process.

We investigate the ability of individuals to visually validate statistical models in terms of their fit to the data. While visual model estimation has been studied extensively, visual model validation remains under-investigated. It is unknown how well people are able to visually validate models, and how their performance compares to visual and computational estimation. As a starting point, we conducted a study across two populations (crowdsourced and volunteers). Participants had to both visually estimate (i.e, draw) and visually validate (i.e., accept or reject) the frequently studied model of averages. Across both populations, the level of accuracy of the models that were considered valid was lower than the accuracy of the estimated models. We find that participants’ validation and estimation were unbiased. Moreover, their natural critical point between accepting and rejecting a given mean value is close to the boundary of its 95% confidence interval, indicating that the visually perceived confidence interval corresponds to a common statistical standard. Our work contributes to the understanding of visual model validation and opens new research opportunities.

We investigate the ability of individuals to visually validate statistical models in terms of their fit to the data. While visual model estimation has been studied extensively, visual model validation remains under-investigated. It is unknown how well people are able to visually validate models, and how their performance compares to visual and computational estimation. As a starting point, we conducted a study across two populations (crowdsourced and volunteers). Participants had to both visually estimate (i.e, draw) and visually validate (i.e., accept or reject) the frequently studied model of averages. Across both populations, the level of accuracy of the models that were considered valid was lower than the accuracy of the estimated models. We find that participants' validation and estimation were unbiased. Moreover, their natural critical point between accepting and rejecting a given mean value is close to the boundary of its 95% confidence interval, indicating that the visually perceived confidence interval corresponds to a common statistical standard. Our work contributes to the understanding of visual model validation and opens new research opportunities.

Visualization researchers and visualization professionals seek appropriate abstractions of visualization requirements that permit considering visualization solutions independently from specific problems. Abstractions can help us design, analyze, organize, and evaluate the things we create. The literature has many task structures (taxonomies, typologies, etc.), design spaces, and related "frameworks" that provide abstractions of the problems a visualization is meant to address. In this Visualization Viewpoints article, we introduce a different one, a problem space that complements existing frameworks by focusing on the needs that a visualization is meant to solve. We believe it provides a valuable conceptual tool for designing and discussing visualizations.