Data Driven PSE @ GT ChBE Boukouvala Research Lab

Publications

Here, you’ll find our latest contributions to journals, conferences and book chapters, showcasing our advancements in the areas of data-driven optimization, hybrid modeling, process-informed machine learning, plastics recycling, carbon capture, resilient grid operations and more. Notice that we are committed to collaboration and the dissemination of impactful research. Feel free to explore our work and reach out for discussions or potential collaborations!

Highlighted

Perspectives on the integration between first-principles and data-driven modeling
Perspectives on the integration between first-principles and data-driven modeling
William Bradley, Jinhyeun Kim, Zachary Kilwein, Logan Blakely, Michael Eydenberg, Jordan Jalvin, Carl Laird, Fani Boukouvala
Computers & Chemical Engineering   ·   01 Oct 2022   ·   doi:10.1016/j.compchemeng.2022.107898
hybrid ML
Enabling global interpolation, derivative estimation and model identification from sparse multi-experiment time series data via neural ODEs
Enabling global interpolation, derivative estimation and model identification from sparse multi-experiment time series data via neural ODEs
William Bradley, Ron Volkovinsky, Fani Boukouvala
Engineering Applications of Artificial Intelligence   ·   01 Apr 2024   ·   doi:10.1016/j.engappai.2023.107611
hybrid ML
Process development and techno-economic analysis for mechanochemical recycling of poly(ethylene terephthalate)
Process development and techno-economic analysis for mechanochemical recycling of poly(ethylene terephthalate)
Elisavet Anglou, Arvind Ganesan, Yuchen Chang, Kinga M. Gołąbek, Qiang Fu, William Bradley, Christopher W. Jones, Carsten Sievers, Sankar Nair, Fani Boukouvala
Chemical Engineering Journal   ·   01 Feb 2024   ·   doi:10.1016/j.cej.2023.148278
sustainability TEA design
Optimization with Neural Network Feasibility Surrogates: Formulations and Application to Security-Constrained Optimal Power Flow
Optimization with Neural Network Feasibility Surrogates: Formulations and Application to Security-Constrained Optimal Power Flow
Zachary Kilwein, Jordan Jalving, Michael Eydenberg, Logan Blakely, Kyle Skolfield, Carl Laird, Fani Boukouvala
Energies   ·   10 Aug 2023   ·   doi:10.3390/en16165913
hybrid ML optimization
Data-driven spatial branch-and-bound algorithms for box-constrained simulation-based optimization
Data-driven spatial branch-and-bound algorithms for box-constrained simulation-based optimization
Jianyuan Zhai, Fani Boukouvala
Journal of Global Optimization   ·   02 Dec 2021   ·   doi:10.1007/s10898-021-01045-8
optimization software ML

All

2024

Surrogate model optimization of vacuum pressure swing adsorption using a flexible metal organic framework with hysteretic sigmoidal isotherms
Yuya Takakura, Suryateja Ravutla, Jinsu Kim, Keisuke Ikeda, Hiroshi Kajiro, Tomoyuki Yajima, Junpei Fujiki, Fani Boukouvala, Matthew Realff, Yoshiaki Kawajiri
International Journal of Greenhouse Gas Control   ·   01 Oct 2024   ·   doi:10.1016/j.ijggc.2024.104260
Towards Sustainable Supply Chains for Waste Plastics through Closed-Loop Recycling: A case-study for Georgia
Elisavet Anglou, Riddhi Bhattacharya, Patricia Stathatou, Fani Boukouvala
Systems and Control Transactions   ·   09 Jul 2024   ·   doi:10.69997/sct.180587
Integrating Hybrid Modeling and Multifidelity Approaches for Data-Driven Process Model Discovery
Suryateja Ravutla, Fani Boukouvala
Systems and Control Transactions   ·   09 Jul 2024   ·   doi:10.69997/sct.151585
Modeling Mechanochemical Depolymerization of PET in Ball-Mill Reactors Using DEM Simulations
Elisavet Anglou, Yuchen Chang, William Bradley, Carsten Sievers, Fani Boukouvala
ACS Sustainable Chemistry & Engineering   ·   04 Jun 2024   ·   doi:10.1021/acssuschemeng.3c06081
Physics-informed machine learning with optimization-based guarantees: Applications to AC power flow
Jordan Jalving, Michael Eydenberg, Logan Blakely, Anya Castillo, Zachary Kilwein, J. Kyle Skolfield, Fani Boukouvala, Carl Laird
International Journal of Electrical Power & Energy Systems   ·   01 Jun 2024   ·   doi:10.1016/j.ijepes.2023.109741
Enabling global interpolation, derivative estimation and model identification from sparse multi-experiment time series data via neural ODEs
William Bradley, Ron Volkovinsky, Fani Boukouvala
Engineering Applications of Artificial Intelligence   ·   01 Apr 2024   ·   doi:10.1016/j.engappai.2023.107611
Process development and techno-economic analysis for mechanochemical recycling of poly(ethylene terephthalate)
Elisavet Anglou, Arvind Ganesan, Yuchen Chang, Kinga M. Gołąbek, Qiang Fu, William Bradley, Christopher W. Jones, Carsten Sievers, Sankar Nair, Fani Boukouvala
Chemical Engineering Journal   ·   01 Feb 2024   ·   doi:10.1016/j.cej.2023.148278
Machine learning in process systems engineering: Challenges and opportunities
Prodromos Daoutidis, Jay H. Lee, Srinivas Rangarajan, Leo Chiang, Bhushan Gopaluni, ..., Ali Mesbah, Fani Boukouvala, Fernando V. Lima, Antonio del Rio Chanona, Christos Georgakis
Computers & Chemical Engineering   ·   01 Feb 2024   ·   doi:10.1016/j.compchemeng.2023.108523
Micro-kinetic modeling of temporal analysis of products data using kinetics-informed neural networks
Dingqi Nai, Gabriel S. Gusmão, Zachary A. Kilwein, Fani Boukouvala, Andrew J. Medford
Digital Discovery   ·   01 Jan 2024   ·   doi:10.1039/d4dd00163j

2023

Physics-based Penalization for Hyperparameter Estimation in Gaussian Process Regression
Jinhyeun Kim, Christopher Luettgen, Kamran Paynabar, Fani Boukouvala
Computers & Chemical Engineering   ·   01 Oct 2023   ·   doi:10.1016/j.compchemeng.2023.108320
Optimization with Neural Network Feasibility Surrogates: Formulations and Application to Security-Constrained Optimal Power Flow
Zachary Kilwein, Jordan Jalving, Michael Eydenberg, Logan Blakely, Kyle Skolfield, Carl Laird, Fani Boukouvala
Energies   ·   10 Aug 2023   ·   doi:10.3390/en16165913
Hybrid Modeling and Multi-Fidelity Approaches for Data-Driven Branch-and-Bound Optimization
Suryateja Ravutla, Jianyuan Zhai, Fani Boukouvala
Computer Aided Chemical Engineering   ·   01 Jan 2023   ·   doi:10.1016/B978-0-443-15274-0.50209-2
Discrete Element Simulation and Economics of Mechanochemical Grinding of Plastic Waste at an Industrial Scale
Elisavet Anglou, Yuchen Chang, Arvind Ganesan, Sankar Nair, Carsten Sievers, Fani Boukouvala
Computer Aided Chemical Engineering   ·   01 Jan 2023   ·   doi:10.1016/B978-0-443-15274-0.50382-6

2022

Data-driven simultaneous process optimization and adsorbent selection for vacuum pressure swing adsorption
Sun Hye Kim, Héctor Octavio Rubiera Landa, Suryateja Ravutla, Matthew J. Realff, Fani Boukouvala
Chemical Engineering Research and Design   ·   01 Dec 2022   ·   doi:10.1016/j.cherd.2022.10.002
Perspectives on the integration between first-principles and data-driven modeling
William Bradley, Jinhyeun Kim, Zachary Kilwein, Logan Blakely, Michael Eydenberg, Jordan Jalvin, Carl Laird, Fani Boukouvala
Computers & Chemical Engineering   ·   01 Oct 2022   ·   doi:10.1016/j.compchemeng.2022.107898
Surrogate-based branch-and-bound algorithms for simulation-based black-box optimization
Jianyuan Zhai, Fani Boukouvala
Optimization and Engineering   ·   02 Sep 2022   ·   doi:10.1007/s11081-022-09740-5
Stages and Kinetics of Mechanochemical Depolymerization of Poly(ethylene terephthalate) with Sodium Hydroxide
Andrew W. Tricker, Anuoluwatobi A. Osibo, Yuchen Chang, Jason X. Kang, Arvind Ganesan, Elisavet Anglou, Fani Boukouvala, Sankar Nair, Christopher W. Jones, Carsten Sievers
ACS Sustainable Chemistry & Engineering   ·   17 Aug 2022   ·   doi:10.1021/acssuschemeng.2c03376
Verification of Neural Network Surrogates
Joshua Haddad, Michael Bynum, Michael Eydenberg, Logan Blakely, Zachary Kilwein, Fani Boukouvala, Carl D. Laird, Jordan Jalving
Computer Aided Chemical Engineering   ·   01 Jan 2022   ·   doi:10.1016/B978-0-323-95879-0.50098-9
Training Stiff Dynamic Process Models via Neural Differential Equations
William Bradley, Gabriel S. Gusmão, Andrew J. Medford, Fani Boukouvala
Computer Aided Chemical Engineering   ·   01 Jan 2022   ·   doi:10.1016/B978-0-323-85159-6.50290-6
Online Graduate Certificate in Data Science for the Chemical Industry
Andrew Medford
Chemical Engineering Education   ·   01 Jan 2022   ·   doi:10.18260/2-1-370.660-130434

2021

Data-driven spatial branch-and-bound algorithms for box-constrained simulation-based optimization
Jianyuan Zhai, Fani Boukouvala
Journal of Global Optimization   ·   02 Dec 2021   ·   doi:10.1007/s10898-021-01045-8
Two-Stage Approach to Parameter Estimation of Differential Equations Using Neural ODEs
William Bradley, Fani Boukouvala
Industrial & Engineering Chemistry Research   ·   08 Nov 2021   ·   doi:10.1021/acs.iecr.1c00552
Data-driven Branch-and-bound Algorithms for Constrained Simulation-based Optimization
Jianyuan Zhai, Sachin Shirpurkar, Fani Boukouvala
Computer Aided Chemical Engineering   ·   01 Jan 2021   ·   doi:10.1016/B978-0-323-88506-5.50164-9
AC-Optimal Power Flow Solutions with Security Constraints from Deep Neural Network Models
Zachary Kilwein, Fani Boukouvala, Carl Laird, Anya Castillo, Logan Blakely, Michael Eydenberg, Jordan Jalving, Lisa Batsch-Smith
Computer Aided Chemical Engineering   ·   01 Jan 2021   ·   doi:10.1016/B978-0-323-88506-5.50142-X

2020

An integrated data-driven modeling & global optimization approach for multi-period nonlinear production planning problems
C. Doga Demirhan, Fani Boukouvala, Kyungwon Kim, Hyeju Song, William W. Tso, Christodoulos A. Floudas, Efstratios N. Pistikopoulos
Computers & Chemical Engineering   ·   01 Oct 2020   ·   doi:10.1016/j.compchemeng.2020.107007
Surrogate-based optimization for mixed-integer nonlinear problems
Sun Hye Kim, Fani Boukouvala
Computers & Chemical Engineering   ·   01 Sep 2020   ·   doi:10.1016/j.compchemeng.2020.106847
Managing uncertainty in data-driven simulation-based optimization
Gordon Hüllen, Jianyuan Zhai, Sun Hye Kim, Anshuman Sinha, Matthew J. Realff, Fani Boukouvala
Computers & Chemical Engineering   ·   01 May 2020   ·   doi:10.1016/j.compchemeng.2019.106519

2019

A preface to the special issue in memory of Professor Christodoulos A. Floudas
Fani Boukouvala, Chrysanthos E. Gounaris
Optimization Letters   ·   08 Nov 2019   ·   doi:10.1007/s11590-019-01499-6
Machine learning-based surrogate modeling for data-driven optimization: a comparison of subset selection for regression techniques
Sun Hye Kim, Fani Boukouvala
Optimization Letters   ·   09 May 2019   ·   doi:10.1007/s11590-019-01428-7
Nonlinear variable selection algorithms for surrogate modeling
Jianyuan Zhai, Fani Boukouvala
AIChE Journal   ·   07 May 2019   ·   doi:10.1002/aic.16601
Preface for Special Issue on Frameworks for Process Intensification and Modularization
Michael Baldea, M. M. Faruque Hasan, Fani Boukouvala
Industrial & Engineering Chemistry Research   ·   17 Apr 2019   ·   doi:10.1021/acs.iecr.9b01358
Data-Driven Spatial Branch-And-Bound Algorithms For Black-Box Optimization
Jianyuan Zhai, Fani Boukouvala
Computer Aided Chemical Engineering   ·   01 Jan 2019   ·   doi:10.1016/B978-0-12-818597-1.50012-6

2018

Optimal design of energy systems using constrained grey-box multi-objective optimization
Burcu Beykal, Fani Boukouvala, Christodoulos A. Floudas, Efstratios N. Pistikopoulos
Computers & Chemical Engineering   ·   01 Aug 2018   ·   doi:10.1016/j.compchemeng.2018.02.017
Global optimization of grey-box computational systems using surrogate functions and application to highly constrained oil-field operations
Burcu Beykal, Fani Boukouvala, Christodoulos A. Floudas, Nadav Sorek, Hardikkumar Zalavadia, Eduardo Gildin
Computers & Chemical Engineering   ·   01 Jun 2018   ·   doi:10.1016/j.compchemeng.2018.01.005
Optimization of black-box problems using Smolyak grids and polynomial approximations
Chris A. Kieslich, Fani Boukouvala, Christodoulos A. Floudas
Journal of Global Optimization   ·   03 May 2018   ·   doi:10.1007/s10898-018-0643-0
Teaching data-analytics through process design
Fani Boukouvala, Jianyuan Zhai, Sun Hye Kim, Farida Jariwala
Computer Aided Chemical Engineering   ·   01 Jan 2018   ·   doi:10.1016/B978-0-444-64241-7.50272-X

2017

Dimensionality reduction for production optimization using polynomial approximations
Nadav Sorek, Eduardo Gildin, Fani Boukouvala, Burcu Beykal, Christodoulos A. Floudas
Computational Geosciences   ·   27 Jan 2017   ·   doi:10.1007/s10596-016-9610-3

2016

Global optimization advances in Mixed-Integer Nonlinear Programming, MINLP, and Constrained Derivative-Free Optimization, CDFO
Fani Boukouvala, Ruth Misener, Christodoulos A. Floudas
European Journal of Operational Research   ·   01 Aug 2016   ·   doi:10.1016/j.ejor.2015.12.018
Data-driven modeling and global optimization of industrial-scale petrochemical planning operations
Fani Boukouvala, Jie Li, Xin Xiao, Christodoulos A. Floudas
2016 American Control Conference (ACC)   ·   01 Jul 2016   ·   doi:10.1109/ACC.2016.7525433
ARGONAUT: AlgoRithms for Global Optimization of coNstrAined grey-box compUTational problems
Fani Boukouvala, Christodoulos A. Floudas
Optimization Letters   ·   12 Apr 2016   ·   doi:10.1007/s11590-016-1028-2
Data‐driven mathematical modeling and global optimization framework for entire petrochemical planning operations
Jie Li, Xin Xiao, Fani Boukouvala, Christodoulos A. Floudas, Baoguo Zhao, Guangming Du, Xin Su, Hongwei Liu
AIChE Journal   ·   27 Mar 2016   ·   doi:10.1002/aic.15220

2015

Global optimization of general constrained grey-box models: new method and its application to constrained PDEs for pressure swing adsorption
Fani Boukouvala, M. M. Faruque Hasan, Christodoulos A. Floudas
Journal of Global Optimization   ·   05 Nov 2015   ·   doi:10.1007/s10898-015-0376-2
A multi-scale framework for CO2 capture, utilization, and sequestration: CCUS and CCU
M.M. Faruque Hasan, Eric L. First, Fani Boukouvala, Christodoulos A. Floudas
Computers & Chemical Engineering   ·   01 Oct 2015   ·   doi:10.1016/j.compchemeng.2015.04.034

2014

Derivative‐free optimization for expensive constrained problems using a novel expected improvement objective function
Fani Boukouvala, Marianthi G. Ierapetritou
AIChE Journal   ·   01 Apr 2014   ·   doi:10.1002/aic.14442
Nationwide, Regional, and Statewide CO2 Capture, Utilization, and Sequestration Supply Chain Network Optimization
M. M. Faruque Hasan, Fani Boukouvala, Eric L. First, Christodoulos A. Floudas
Industrial & Engineering Chemistry Research   ·   03 Mar 2014   ·   doi:10.1021/ie402931c
A Novel Framework for Carbon Capture, Utilization, and Sequestration, CCUS
M.M. Faruque Hasan, Eric L. First, Fani Boukouvala, Christodoulos A. Floudas
Computer Aided Chemical Engineering   ·   01 Jan 2014   ·   doi:10.1016/B978-0-444-63433-7.50011-0

2013

Surrogate-Based Optimization of Expensive Flowsheet Modeling for Continuous Pharmaceutical Manufacturing
Fani Boukouvala, Marianthi G. Ierapetritou
Journal of Pharmaceutical Innovation   ·   11 May 2013   ·   doi:10.1007/s12247-013-9154-1
Reduced-order discrete element method modeling
Fani Boukouvala, Yijie Gao, Fernando Muzzio, Marianthi G. Ierapetritou
Chemical Engineering Science   ·   01 May 2013   ·   doi:10.1016/j.ces.2013.01.053
Improving Continuous Powder Blending Performance Using Projection to Latent Structures Regression
Yijie Gao, Fani Boukouvala, William Engisch, Wei Meng, Fernando J. Muzzio, Marianthi G. Ierapetritou
Journal of Pharmaceutical Innovation   ·   16 Apr 2013   ·   doi:10.1007/s12247-013-9152-3
Computer-Aided Flowsheet Simulation of a Pharmaceutical Tablet Manufacturing Process Incorporating Wet Granulation
Fani Boukouvala, Anwesha Chaudhury, Maitraye Sen, Ruijie Zhou, Lukasz Mioduszewski, Marianthi G. Ierapetritou, Rohit Ramachandran
Journal of Pharmaceutical Innovation   ·   18 Jan 2013   ·   doi:10.1007/s12247-012-9143-9

2012

An integrated approach for dynamic flowsheet modeling and sensitivity analysis of a continuous tablet manufacturing process
Fani Boukouvala, Vasilios Niotis, Rohit Ramachandran, Fernando J. Muzzio, Marianthi G. Ierapetritou
Computers & Chemical Engineering   ·   01 Jul 2012   ·   doi:10.1016/j.compchemeng.2012.02.015
Feasibility analysis of black-box processes using an adaptive sampling Kriging-based method
Fani Boukouvala, Marianthi G. Ierapetritou
Computers & Chemical Engineering   ·   01 Jan 2012   ·   doi:10.1016/j.compchemeng.2011.06.005

2011

Computational Approaches for Studying the Granular Dynamics of Continuous Blending Processes, 2 – Population Balance and Data‐Based Methods
Fani Boukouvala, Atul Dubey, Aditya Vanarase, Rohit Ramachandran, Fernando J. Muzzio, Marianthi Ierapetritou
Macromolecular Materials and Engineering   ·   25 Aug 2011   ·   doi:10.1002/mame.201100054
Dynamic Data-Driven Modeling of Pharmaceutical Processes
F. Boukouvala, F. J. Muzzio, Marianthi G. Ierapetritou
Industrial & Engineering Chemistry Research   ·   27 Apr 2011   ·   doi:10.1021/ie102305a
Feasibility analysis of black-box processes using an adaptive sampling kriging based method
Fani Boukouvala, Fernando J. Muzzio, Marianthi G. Ierapetritou
Computer Aided Chemical Engineering   ·   01 Jan 2011   ·   doi:10.1016/B978-0-444-53711-9.50087-0
Computer Aided Design and Analysis of Continuous Pharmaceutical Manufacturing Processes
Fani Boukouvala, Rohit Ramachandran, Aditya Vanarase, Fernando J. Muzzio, Marianthi G. Ierapetritou
Computer Aided Chemical Engineering   ·   01 Jan 2011   ·   doi:10.1016/B978-0-444-53711-9.50044-4

2010

Design Space of Pharmaceutical Processes Using Data-Driven-Based Methods
Fani Boukouvala, Fernando J. Muzzio, Marianthi G. Ierapetritou
Journal of Pharmaceutical Innovation   ·   14 Sep 2010   ·   doi:10.1007/s12247-010-9086-y
Predictive modeling of pharmaceutical processes with missing and noisy data
Fani Boukouvala, Fernando J. Muzzio, Marianthi G. Ierapetritou
AIChE Journal   ·   11 Feb 2010   ·   doi:10.1002/aic.12203