CoE BioExcel is hosting a webinar on Computational chemistry workflows with cycles and conditions using Maize on 5 September 2023. Thomas Löhr from AstraZeneca will introduce Maize and demonstrate solutions to common problems in computational chemistry and early-stage drug discovery projects.
Scientific workflows often take the form of graphs, which allow modularization, component reuse, parallelization, and reproducibility. Usually, these workflows are represented as a directed acyclic graph (DAG) in the existing computational tools, thus allowing efficient execution by parallelization of concurrent branches. Generally, these systems cannot express control flow involving cyclic and conditional workflows and therefore Maize was developed - a workflow manager for cyclic and conditional graphs based on the principles of flow-based programming. By running each node of the graph concurrently in separate processes and allowing communication at any time through dedicated inter-node channels, arbitrary graph structures can be executed.
