Identifying Physico-Chemical Laws from the Robotically Collected Data

03 July 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


A mixed-integer nonlinear programming (MINLP) formulation for symbolic regression was proposed to identify physical models from noisy experimental data. The formulation was tested using numerical models and was found to be more efficient than the previous literature example with respect to the number of predictor variables and training data points. The globally optimal search was extended to identify physical models and to cope with noise in the experimental data predictor variable. The methodology was coupled with the collection of experimental data in an automated fashion, and was proven to be successful in identifying the correct physical models describing the relationship between the shear stress and shear rate for both Newtonian and non-Newtonian fluids, and simple kinetic laws of reactions. Future work will focus on addressing the limitations of the formulation presented in this work, by extending it to be able to address larger complex physical models.


model identification
chemical process development
symbolic regression
automated model construction
Mixed-Integer Nonlinear Programming
global optimization


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