[HTML][HTML] Maximizing information from chemical engineering data sets: Applications to machine learning

A Thebelt, J Wiebe, J Kronqvist, C Tsay… - Chemical Engineering …, 2022‏ - Elsevier
It is well-documented how artificial intelligence can have (and already is having) a big
impact on chemical engineering. But classical machine learning approaches may be weak …

OMLT: Optimization & machine learning toolkit

F Ceccon, J Jalving, J Haddad, A Thebelt… - Journal of Machine …, 2022‏ - jmlr.org
The optimization and machine learning toolkit (OMLT) is an open-source software package
incorporating neural network and gradient-boosted tree surrogate models, which have been …

[HTML][HTML] Formulating data-driven surrogate models for process optimization

R Misener, L Biegler - Computers & Chemical Engineering, 2023‏ - Elsevier
Recent developments in data science and machine learning have inspired a new wave of
research into data-driven modeling for mathematical optimization of process applications …

Forecasting heterogeneous municipal solid waste generation via Bayesian-optimised neural network with ensemble learning for improved generalisation

ZX Hoy, KS Woon, WC Chin, H Hashim… - Computers & Chemical …, 2022‏ - Elsevier
Future projections of municipal solid waste (MSW) generation trends can resolve data
inadequacy in formulating a sustainable MSW management framework. Artificial neural …

Data-driven optimization for process systems engineering applications

D Van De Berg, T Savage, P Petsagkourakis… - Chemical Engineering …, 2022‏ - Elsevier
Most optimization problems in engineering can be formulated as 'expensive'black box
problems whose solutions are limited by the number of function evaluations. Frequently …

Linear model decision trees as surrogates in optimization of engineering applications

BL Ammari, ES Johnson, G Stinchfield, T Kim… - Computers & Chemical …, 2023‏ - Elsevier
Abstract Machine learning models are promising as surrogates in optimization when
replacing difficult to solve equations or black-box type models. This work demonstrates the …

[HTML][HTML] Combining multi-fidelity modelling and asynchronous batch Bayesian Optimization

JP Folch, RM Lee, B Shafei, D Walz, C Tsay… - Computers & Chemical …, 2023‏ - Elsevier
Bayesian Optimization is a useful tool for experiment design. Unfortunately, the classical,
sequential setting of Bayesian Optimization does not translate well into laboratory …

Process Systems Engineering Tools for Optimization of Trained Machine Learning Models: Comparative and Perspective

FJ López-Flores, C Ramírez-Márquez… - Industrial & …, 2024‏ - ACS Publications
This article studies the relevance of innovative Process Systems Engineering (PSE) tools
that can reformulate trained machine learning models that are driven by advances in …

Multi-objective constrained optimization for energy applications via tree ensembles

A Thebelt, C Tsay, RM Lee, N Sudermann-Merx… - Applied Energy, 2022‏ - Elsevier
Energy systems optimization problems are complex due to strongly non-linear system
behavior and multiple competing objectives, eg economic gain vs. environmental impact …

Optimizing over trained GNNs via symmetry breaking

S Zhang, J Campos, C Feldmann… - Advances in …, 2023‏ - proceedings.neurips.cc
Optimization over trained machine learning models has applications including: verification,
minimizing neural acquisition functions, and integrating a trained surrogate into a larger …