Towards Simulation-Data Science – A Case Study on Material Failures

Abstract

Simulations let scientists study properties of complex systems. At first sight, data mining is a good choice when evaluating large numbers of simulations. But it is currently unclear whether there are general principles that might guide the deployment of respective methods to simulation data. In other words, is it worthwhile to target at simulation-data science as a distinct subdiscipline of data science? To identify a respective research agenda and to structure the research questions, we conduct a case study from the domain of materials science. One insight that simulation data may be different from other data regarding its structure and quality, which entails focal points different from the ones of conventional data-analysis projects. It also turns out that interpretability and usability are important notions in our context as well. More attention is needed to gather the various meanings of these terms to align them with the needs and priorities of domain scientists. Finally, we propose extensions to our case study which we deem necessary to generalize our insights towards the guidelines envisioned for simulation-data science.