Transaction

jmetaB02bf28ff3992535e652559d084f9affba1096ca9cab4cec33efc31125f3646f8dc@f9851c2160f6d07cecd53064b44b75ae180251462771b97e11dbfad2c8f6cbe5rss.itemmetarss.netMé<item> <title>Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation</title> <link>https://arxiv.org/abs/2402.10064</link> <description>arXiv:2402.10064v2 Announce Type: replace 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 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. We demonstrate the effectiveness of the tool on a dynamic active learning task in computational drug design, involving the use of a small molecule generative model and an associated scoring system, and on a reactivity prediction pipeline using quantum-chemistry and semiempirical approaches.</description> <guid isPermaLink="false">oai:arXiv.org:2402.10064v2</guid> <category>cs.DC</category> <category>cs.LG</category> <pubDate>Thu, 05 Sep 2024 00:00:00 -0400</pubDate> <arxiv:announce_type>replace</arxiv:announce_type> <dc:rights>http://creativecommons.org/licenses/by-nc-nd/4.0/</dc:rights> <dc:creator>Thomas L\"ohr, Michele Assante, Michael Dodds, Lili Cao, Mikhail Kabeshov, Jon-Paul Janet, Marco Kl\"ahn, Ola Engkvist</dc:creator> </item>