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bayesian optimization » based optimization (Expand Search)
model optimization » codon optimization (Expand Search), global optimization (Expand Search), based optimization (Expand Search)
image bayesian » disease bayesian (Expand Search)
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dea model » ideal model (Expand Search), data model (Expand Search), a model (Expand Search)
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Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results
Published 2025“…This algorithm conducts a series of procedures: (1) fragmentation of the molecules into functional groups from SMILES, (2) calculation of activity coefficients under predetermined temperature and mole fraction conditions by employing universal quasi-chemical functional group activity coefficient (UNIFAC) model, and (3) regression of NRTL model parameters by employing UNIFAC model simulation results in the differential evolution algorithm (DEA) and Nelder–Mead method (NMM). …”
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