Mario Valle Web

Manchester Molecular Visualization Day

Material presented at the Molecular Visualization Day organized by the University of Manchester Computing Centre.

Beyond Ball-and-Stick

Representation and Perception in Chemistry Visualization

Chemistry is a visual science, and data representation plays a central role in its discovery process. There has always been a strong relationship between chemists’ understanding of chemical phenomena and the associated external representations.

What kind of support the current chemistry visualization tools offer in this area? Almost all of them offer the same set of traditional representations leading the researchers thinking those are the only possible representations they can use.

But visualization relies on matching visual perception and graphical representation, so innovative representations could produce more effective answers to scientific questions. And this is what visualization experts and chemistry researchers should try to find together, so advancing in the direction of the “perfect chemistry visualization tool”.

From Tradition to Insight Support

What we can demand from our Chemistry Visualization Tools

The existing chemistry visualization tools serve and support the research community well; and they contribute to solve specific problems. Nonetheless, we started looking at them with a non-chemist, visualization-expert eye to see how the visualization principles, techniques and methods are applied in the well-defined area of chemistry structures visualization and, as a consequence, how we could suggest an evolution path.

We analyzed 20 chemistry visualization tools to see how they fulfill the goal of being an important piece of the chemist's discovery cycle. But we found that chemistry visualization tools lag behind in various areas.

This initially negative outcome could be the base for engaging a discussion with the chemistry research community to clarify, understand and define the characteristics that an effective chemistry visualization tool should have.