Preprint
Aug 2026
CheMLFlow: An Open-Source Platform for Cheminformatics and Materials Informatics Applications
The system architecture, core workflows, and benchmarks that reach literature performance for quantum mechanical, physicochemical and bioactivity property prediction, and use cases involving time series datasets demonstrating applications beyond molecular chemistry datasets are described.
Brendan Smith, S. López-Moreno, E. Dolores-Cuenca et al.
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