Art Driven by Visual Representations of Chemical Space

27 June 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Science and art have been connected for centuries. With the development of new computational methods, new scientific disciplines have emerged, such as computational chemistry, and related fields, such as chemoinformatics that use informatic methods to solve chemical problems focusing on small molecules. Chemoinformatics is grounded on the chemical space concept: a multi-descriptor space in which chemical structures are described. In several practical applications, visual representations of the chemical space of compound datasets are low-dimensional plots useful for identifying patterns. However, the authors propose that the plots can also be used as artistic expressions. This manuscript introduces an approach to merging art with chemoinformatics through visual and artistic representations of chemical space. As case studies, we portray the chemical space of food chemicals and other chemicals to generate visually appealing graphs with twofold benefits: sharing chemical knowledge and developing pieces of art driven by chemoinformatics. The art driven by chemical space visualization will help increase the application of chemistry and art and contribute to general education and dissemination of chemoinformatics and chemistry through artistic expressions.


chemical space
chemical multiverse
data visualization
food chemistry
molecular representation
open science

Supplementary materials

Supplementary table and figure
Table S1. The number of flavor compounds, flavor notes, and flavor categories. Figure S2. Unique and overlapping structures of four flavor categories from FooDB.


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.