Digital Discovery
 2024
DOI: 10.1039/d4dd00288a
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Navigating the Maize: cyclic and conditional computational graphs for molecular simulation

Thomas Löhr,
Michele Assante,
Michael Dodds
et al.

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...

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