Sauro Pierucci, Flavio Manenti, Giulia Bozzano, Davide Manca (Eds.

)
Proceedings of the 30 th European Symposium on Computer Aided Process Engineering
(ESCAPE30), May 24-27, 2020, Milano, Italy. © 2020 Elsevier B.V. All rights reserved.
http://dx.doi.org/10.1016/B978-0-12-823377-1.50299-8

Machine /earning-aided 3rocess 'esign

for )ormulated 3roducts
Liwei Caoa,b, Danilo Russoa, Werner Mauerc, Huan Huan Gaod, Alexei A.
Lapkina,b *
a
Department of Chemical Engineering and Biotechnology, University of Cambridge,
Cambridge CB3 0AS, UK
b
Cambridge Centre for Advanced Research and Education in Singapore, CARES Ltd. 1
CREATE Way, CREATE Tower #05-05, 138602, Singapore
c
BASF Personal Care and Nutrition GmbH, 40589 Duesseldorf-Holthausen, Germany.
d
BASF Advanced Chemical Co., Ltd., No. 300 Jiangxinsha Road, 200137 Shangai,
China.
aal35@cam.ac.uk

Abstract
Robotic experiments were coupled with the previously published Thompson Sampling
Efficient Multiobjective Optimization (TS-EMO) algorithm, using a batch sequential
design approach, in order to optimize the composition and the process conditions of a
commercial formulated product. The algorithm was trained with a previously collected
data set used to optimize the formulation without taking into account the influence of
the process conditions. The target was to obtain a clear homogeneous formulation
within a certain viscosity range, minimizing the cost of the adopted ingredients. The GP
surrogate models used in the algorithm were found suitable to model the complex
unknown relationship between the input space and the outputs of interest, identifying
suitable samples with a general decrease in the formulation price, needed mixing power,
and process time. The proposed methodology can lead to quicker product design and
therefore can generate considerable profit increase with an early product release time.
Keywords: robotic experiments, closed loop optimization, multiobjective optimization,
formulated product, process design.

1. Introduction
Formulated products are ubiquitous in the chemical industry, ranging from household
detergent to synthetic fuels. They are obtained by mixing selected ingredients in order to
get the desired product functions. The design of formulated products is a complex
multidisciplinary process, especially when specific product microstructural attributes
strongly depend on the selected manufacturing technologies and operating conditions.
The integration of product and process design is crucial (Martin and Martinez, 2013;
Bernardo, 2016). Grossmann (2004) introduced product-process design as one of the
future challenges of chemical engineering. Since then, various attempts have been made
to develop systematic methodologies. There are mainly three approaches to the design
of formulated products (Ng et al., 2006). Many formulated products are developed
through trial-and-error experiments by specialists with extensive experience in
producing the specific product under consideration. Cussler and Moggridge (2011)
proposed a four-step generic framework to guide such an integrated problem from
30th European Symposium on Computer Aided Chemical Engineering, (2020) 1789-1794. doi:10.1016/B978-0-12-823377
30th European Symposium on Computer Aided Chemical Engineering, (2020) 1789-1794. doi:10.1016/B978-0-12-823377
30th European Symposium on Computer Aided Chemical Engineering, (2020) 1789-1794. doi:10.1016/B978-0-12-823377
30th European Symposium on Computer Aided Chemical Engineering, (2020) 1789-1794. doi:10.1016/B978-0-12-823377
30th European Symposium on Computer Aided Chemical Engineering, (2020) 1789-1794. doi:10.1016/B978-0-12-823377