Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation

arXiv:2402.10064v1 Announce Type: cross
Abstract: Many computational chemistry and molecular simulation workflows can be expressed as graphs. This abstraction is useful to modularize and potentially reuse existing components, as well as provide parallelization and ease reproducibility. Existing tools represent the computation as a directed acyclic graph (DAG), thus allowing efficient execution by parallelization of concurrent branches. These systems can, however, generally not express cyclic and conditional workflows. We therefore developed Maize, a workflow manager for cyclic and conditional graphs based …

abstract abstraction arxiv chemistry components computation computational computational chemistry cs.dc cs.lg dag graph graphs parallelization reproducibility simulation tools type workflows