SFILES 2.0: Extended Text-Based Notation for Chemical Process Flowsheets with Open-Source Tools
Researchers have published SFILES 2.0, an extended text-based notation system for representing chemical process flowsheets, along with open-source software for encoding and decoding flowsheet graphs. The original SFILES format, inspired by the molecular notation SMILES, had key limitations including an inability to unambiguously describe configurations like top and bottom products or process control structures. The work aims to establish a standard for building a FAIR (Findable, Accessible, Interoperable, Reusable) database of chemical process flowsheets to support future data analysis and machine learning applications.
SFILES 2.0 is a proposed extension of the original SFILES notation, a text-based system for representing chemical process flowsheets first introduced by d'Anterroches and modeled after the SMILES notation used in chemistry for molecules. The original format offered advantages in storage, computational accessibility, and data processing compared to flowsheet images, but suffered from critical ambiguities — it could not distinguish between top and bottom products in separation units, nor could it encode the control structures necessary for safe process operation. The updated SFILES 2.0 addresses these gaps with a complete specification of extended notation rules and naming conventions. Accompanying open-source software enables automated conversion between flowsheet graph representations and SFILES 2.0 strings, removing a prior barrier to adoption since no such public tools previously existed. The work was submitted to arXiv in July 2022 and subsequently published in the journal Optimization and Engineering in 2023. The authors express hope that the standard will encourage researchers and engineers to share flowsheet topologies in a common, machine-readable format. The ultimate objective is to enable the creation of a FAIR database of chemical process flowsheets that could serve as a resource for data-driven process design and analysis.
What's missing
The paper does not detail the breadth of chemical process types or industries for which SFILES 2.0 has been validated, nor does it discuss community uptake or adoption since the 2023 journal publication. Open questions include whether the notation can scale to highly complex, large-scale industrial flowsheets and how it handles dynamic or time-varying process configurations.
What different sources said
- arXiv cs.LGCenter
SFILES 2.0: An extended text-based flowsheet representation
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