MolSSI and BioExcel Workflow Workshop 2018 Report
This addresses workflow challenges for biomolecular researchers, but it is incremental as it summarizes existing discussions without introducing new methods or data.
The report documents a 2018 workshop co-organized by MolSSI and BioExcel to identify software gaps and opportunities for improving workflow practices in biomolecular science, resulting in recommendations based on discussions among tool developers and domain scientists.
Workflows in biomolecular science are very important as they are intricately intertwined with the scientific outcomes, as well as algorithmic and methodological innovations. The use and effectiveness of workflow tools to meet the needs of the biomolecular science community is varied. MolSSI co-organized a biomolecular workflows workshop in December 2018 with the goal of identifying specific software gaps and opportunities for improved workflow practices. This report captures presentations and discussion from that workshop. The workshop participants were primary tools developers, along with "neutral observers" and some biomolecular domain scientists. After contextualizing and motivating the workshop, the report covers the existing roles and emerging trends in how workflow systems are utilized. A few recurring observations are presented as recommendations for improving the use and effectiveness of workflow tools. The tools presented are discussed in Appendix B.