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Exploratory analysis of the chemical space is an important task in the field of cheminformatics. For example, in drug discovery research, chemists investigate sets of thousands of chemical compounds in order to identify novel yet structurally similar synthetic compounds to replace natural products. Manually exploring the chemical space inhabited by all possible molecules and chemical compounds is impractical, and therefore presents a challenge. To fill this gap, we present ChemoGraph, a novel visual analytics technique for interactively exploring related chemicals. In ChemoGraph, we formalize a chemical space as a hypergraph and apply novel machine learning models to compute related chemical compounds. It uses a database to find related compounds from a known space and a machine learning model to generate new ones, which helps enlarge the known space. Moreover, ChemoGraph highlights interactive features that support users in viewing, comparing, and organizing computationally identified related chemicals. With a drug discovery usage scenario and initial expert feedback from a case study, we demonstrate the usefulness of ChemoGraph.

Color encoding is foundational to visualizing quantitative data. Guidelines for colormap design have traditionally emphasized perceptual principles, such as order and uniformity. However, colors also evoke cognitive and linguistic associations whose role in data interpretation remains underexplored. We study how two linguistic factors, name salience and name variation, affect people's ability to draw inferences from spatial visualizations. In two experiments, we found that participants are better at interpreting visualizations when viewing colors with more salient names (e.g., prototypical ‘blue’, ‘yellow’, and ‘red’ over ‘teal’, ‘beige’, and ‘maroon’). The effect was robust across four visualization types, but was more pronounced in continuous (e.g., smooth geographical maps) than in similar discrete representations (e.g., choropleths). Participants' accuracy also improved as the number of nameable colors increased, although the latter had a less robust effect. Our findings suggest that color nameability is an important design consideration for quantitative colormaps, and may even outweigh traditional perceptual metrics. In particular, we found that the linguistic associations of color are a better predictor of performance than the perceptual properties of those colors. We discuss the implications and outline research opportunities. The data and materials for this study are available athttps://osf.io/asb7n