Perspectives on the integration between first-principles and data-driven modeling

W Bradley, J Kim, Z Kilwein, L Blakely… - Computers & Chemical …, 2022 - Elsevier
Efficiently embedding and/or integrating mechanistic information with data-driven models is
essential if it is desired to simultaneously take advantage of both engineering principles and …

[HTML][HTML] Machine learning applications in biomass pyrolysis: from biorefinery to end-of-life product management

DA Akinpelu, OA Adekoya, PO Oladoye… - Digital Chemical …, 2023 - Elsevier
The thermochemical conversion of biomass is a promising technology due to its cost-
effectiveness and feedstock flexibility, with pyrolysis being a particularly noteworthy method …

Exploring the potential of time-series transformers for process modeling and control in chemical systems: an inevitable paradigm shift?

N Sitapure, JSI Kwon - Chemical Engineering Research and Design, 2023 - Elsevier
The last two years have seen groundbreaking advances in natural language processing
(NLP) with the advent of applications like ChatGPT, Codex, and ChatSonic. This revolution …

Deep neural network-based hybrid modeling and experimental validation for an industry-scale fermentation process: Identification of time-varying dependencies …

P Shah, MZ Sheriff, MSF Bangi, C Kravaris… - Chemical Engineering …, 2022 - Elsevier
Kinetic modeling of fermentation processes is difficult due to the use of micro-organisms that
follow complex reaction mechanisms. Kinetic models are usually not perfect owing to …

CrystalGPT: Enhancing system-to-system transferability in crystallization prediction and control using time-series-transformers

N Sitapure, JSI Kwon - Computers & Chemical Engineering, 2023 - Elsevier
For prediction and real-time control tasks, machine-learning (ML)-based digital twins are
frequently employed. However, while these models are typically accurate, they are custom …

Deep hybrid model‐based predictive control with guarantees on domain of applicability

MSF Bangi, JSI Kwon - AIChE Journal, 2023 - Wiley Online Library
A hybrid model integrates a first‐principles model with a data‐driven model which predicts
certain unknown dynamics of the process, resulting in higher accuracy than first‐principles …

Introducing hybrid modeling with time-series-transformers: A comparative study of series and parallel approach in batch crystallization

N Sitapure, J Sang-Il Kwon - Industrial & Engineering Chemistry …, 2023 - ACS Publications
Given the hesitance surrounding the direct implementation of black-box tools due to safety
and operational concerns, fully data-driven deep-neural-network (DNN)-based digital twins …

[HTML][HTML] Physics-informed machine learning for MPC: Application to a batch crystallization process

G Wu, WTG Yion, KLNQ Dang, Z Wu - Chemical Engineering Research …, 2023 - Elsevier
This work presents a framework for developing physics-informed recurrent neural network
(PIRNN) models and PIRNN-based predictive control schemes for batch crystallization …

Physics-informed online machine learning and predictive control of nonlinear processes with parameter uncertainty

Y Zheng, Z Wu - Industrial & Engineering Chemistry Research, 2023 - ACS Publications
In this work, we present a physics-informed recurrent neural network (PIRNN)-based
modeling approach for nonlinear dynamic systems with parameter uncertainty. Physics …

An adaptive data-driven approach for two-timescale dynamics prediction and remaining useful life estimation of Li-ion batteries

B Bhadriraju, JSI Kwon, F Khan - Computers & Chemical Engineering, 2023 - Elsevier
During the multi-cycle operation of a Li-ion battery, its process dynamics evolve in two
distinct timescales: slow degradation dynamics over multiple cycles and fast cycling …