MolSSI and BioExcel Workflow Workshop 2018 Report

TL;DR

This report summarizes the 2018 MolSSI and BioExcel workshop focused on identifying software gaps and improving workflow practices in biomolecular science, highlighting current trends, challenges, and recommendations.

Contribution

It provides a comprehensive overview of workflow tool usage, gaps, and recommendations based on discussions among developers and scientists during the workshop.

Findings

Identification of key software gaps in biomolecular workflows

Emerging trends in workflow system utilization

Recommendations for improving workflow tool effectiveness

Abstract

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.