From Tradition to Insight Support

I have just finished writing this report that carries as subtitle: What we can ask to our Chemistry Visualization tools

If Monday, during the CSCS's User Day, it will collects nice comments from our users, it will be somehow published for comment here. For now here is the abstract:

“There has always been a strong relationship between chemists’ understanding of chemical phenomena and the associated external representations.

It is thus common wisdom that visualization tools should play a prominent role in the chemistry discovery cycle, and they do indeed.

But looking at them with a non-chemist eye, reveal that they implement some interesting visualization ideas, but fall short on the perceptual support side and, more important, on the human-computer interaction (HCI) principle implementation.

In this work we substantiate those findings with a tool survey and an inventory of chemistry representation methods. We hope those two results would be the basis for engaging a discussion with the chemist research community to clarify, understand and define the characteristics that an effective chemistry visualization tool should have”.