Fast uncertainty quantification for dynamic flux balance analysis using non-smooth polynomial chaos expansions
Fig 1
Flowchart for the proposed nsPCE surrogate modeling method.
The model response function can be freely chosen by the user. The singularity time function should be specified implicitly as a function of the DFBA model states. This function can be identified by simulating the DFBA model with nominal parameters and locating at which time points a switch in the active set of the FBA solution occurs. The PCE coefficients are fit using the basis-adaptive version of the hybrid LAR method, while the ED is sequentially enriched to ensure that the target accuracy level is achieved.