Guaranteed Error-bounded Surrogate Modeling and Application to Thermodynamics

Iftakher, Ashfaq; Aras, Chinmay M.; Monjur, Mohammed Sadaf; Hasan, M. M. Faruque

doi:10.1016/b978-0-323-85159-6.50305-5

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Song Et Al [186]1

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2023

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“…Data-driven surrogate [206][207][208] and ML models can provide a highly accurate prediction that is on par or superior to the heavily used thermodynamic equation of states. Also, the exact MILP formulation of the trained ReLU-ANN model allows for the development of a part of the molecular model as MILP.…”

Section: Song Et Al [186]mentioning

confidence: 99%

An Overview of Computer‐aided Molecular and Process Design

Iftakher

Monjur

Hasan

2023

Chemie Ingenieur Technik

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Identifying sustainable chemical processes often depends on the choice of enabling materials that directly influence the overall performance. Matching property targets while incorporating adequate process knowledge is essential for optimal material selection. Multi-scale decisions need to be taken simultaneously to determine the optimal process configurations, operating conditions, and material structures. Integrating molecular to process scale decisions within an equation-oriented optimization framework leads to large-scale mixed-integer nonlinear programs (MINLP). Over the years, several solution approaches have been suggested to tackle this issue. Here, the current state-of-the-art in the field of computer-aided molecular and process design (CAMPD) is discussed and key challenges and open questions are highlighted that may stimulate future research.

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Section: Song Et Al [186]mentioning

confidence: 99%