Differentiable Hybrid Modelling for Learning and Optimising Chemical Transport Processes from Experimental Data

Abstract:Reliable transport models are essential when modelling and optimising many chemical engineering processes, yet, most models assume hand-picked constitutive laws which may not reflect reality, and often assume initial conditions are known exactly. Both restrictions can significantly bias model predictions and lead to systematic error when used in predictive and control settings. Black-box neural surrogate alternatives for modelling can better match real example data, but are confined to the task they were trained on and cannot be interrogated for physical consistency. Here we introduce a general-purpose differentiable hybrid modelling framework for transport processes, specifically for the case of population balance equations. Our framework integrates a JAX finite volume population balance solver with learnable neural network components which are trained to both discover constitutive laws and fit initial conditions from real experimental data, allowing us to better model real experimental transport systems. Furthermore, we use our framework for process optimisation, using its differentiability to allow us to direct optimising experimental settings for quantities of interest. This work highlights the huge potential of such differentiable hybrid modelling frameworks for learning and optimising any given chemical separation which involves mass, energy, and/or momentum transport.

Computational Engineering, Finance, and Science (cs.CE); Machine Learning (cs.LG); Numerical Analysis (math.NA)

arXiv:2609.04011 [cs.CE]

(or arXiv:2609.04011v1 [cs.CE] for this version)

https://doi.org/10.48550/arXiv.2609.04011 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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