Data augmentation for machine learning of chemical process flowsheets
This work addresses data scarcity for researchers and engineers using AI in chemical process design, but it is incremental as it builds on existing SFILES notation and models.
The authors tackled the problem of limited data for AI-based chemical process design by proposing a new data augmentation method for flowsheet data in SFILES 2.0 notation, resulting in a 14.7% improvement in prediction uncertainty for a flowsheet autocompletion model.
Artificial intelligence has great potential for accelerating the design and engineering of chemical processes. Recently, we have shown that transformer-based language models can learn to auto-complete chemical process flowsheets using the SFILES 2.0 string notation. Also, we showed that language translation models can be used to translate Process Flow Diagrams (PFDs) into Process and Instrumentation Diagrams (P&IDs). However, artificial intelligence methods require big data and flowsheet data is currently limited. To mitigate this challenge of limited data, we propose a new data augmentation methodology for flowsheet data that is represented in the SFILES 2.0 notation. We show that the proposed data augmentation improves the performance of artificial intelligence-based process design models. In our case study flowsheet data augmentation improved the prediction uncertainty of the flowsheet autocompletion model by 14.7%. In the future, our flowsheet data augmentation can be used for other machine learning algorithms on chemical process flowsheets that are based on SFILES notation.