Multiobjective Bayesian Optimization Framework for the Synthesis of Methanol from Syngas Using Interpretable Gaussian Process Models

Avan Kumar; Kamal K Pant; Sreedevi Upadhyayula; Hariprasad Kodamana

doi:10.1021/acsomega.2c04919

Multiobjective Bayesian Optimization Framework for the Synthesis of Methanol from Syngas Using Interpretable Gaussian Process Models

ACS Omega. 2022 Dec 16;8(1):410-421. doi: 10.1021/acsomega.2c04919. eCollection 2023 Jan 10.

Authors

Avan Kumar¹, Kamal K Pant¹, Sreedevi Upadhyayula¹, Hariprasad Kodamana^{1

2}

Affiliations

¹ Department of Chemical Engineering, Indian Institute of Technology Delhi, Hauz Khas, New Delhi110016, India.
² Yardi School of Artificial Intelligence, Indian Institute of Technology Delhi, Hauz Khas, New Delhi110016, India.

Abstract

Methanol production has gained considerable interest on the laboratory and industrial scale as it is a renewable fuel and an excellent hydrogen energy storehouse. The formation of synthesis gas (CO/H₂) and the conversion of synthesis gas to methanol are the two basic catalytic processes used in methanol production. Machine learning (ML) approaches have recently emerged as powerful tools in reaction informatics. Inspired by these, we employ Gaussian process regression (GPR) to the model conversion of carbon monoxide (CO) and selectivity of the methanol product using data sets obtained from experimental investigations to capture uncertainty in prediction values. The results indicate that the proposed GPR model can accurately predict CO conversion and methanol selectivity as compared to other ML models. Further, the factors that influence the predictions are identified from the best GPR model employing "Shapley Additive exPlanations" (SHAP). After interpretation, the essential input features are found to be the inlet mole fraction of CO (Y(CO, in)) and the net inlet flow rate (Fin(nL/min)) for our best prediction GPR models, irrespective of our data sets. These interpretable models are employed for Bayesian optimization in a weighted multiobjective framework to obtain the optimal operating points, namely, maximization of both selectivity and conversion.