A working guide to spatial mechanistic modelling in Julia

Author(s):  
Rafael Schouten ◽  
Virgile Baudrot ◽  
Paul Umina ◽  
James Maino
Author(s):  
Kjell Jorner ◽  
Tore Brinck ◽  
Per-Ola Norrby ◽  
David Buttar

Hybrid reactivity models, combining mechanistic calculations and machine learning with descriptors, are used to predict barriers for nucleophilic aromatic substitution.


EBioMedicine ◽  
2021 ◽  
Vol 65 ◽  
pp. 103259
Author(s):  
Charlotte Manisty ◽  
Thomas Alexander Treibel ◽  
Melanie Jensen ◽  
Amanda Semper ◽  
George Joy ◽  
...  

Membranes ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 574
Author(s):  
Claudia F. Galinha ◽  
João G. Crespo

Membrane processes are complex systems, often comprising several physicochemical phenomena, as well as biological reactions, depending on the systems studied. Therefore, process modelling is a requirement to simulate (and predict) process and membrane performance, to infer about optimal process conditions, to assess fouling development, and ultimately, for process monitoring and control. Despite the actual dissemination of terms such as Machine Learning, the use of such computational tools to model membrane processes was regarded by many in the past as not useful from a scientific point-of-view, not contributing to the understanding of the phenomena involved. Despite the controversy, in the last 25 years, data driven, non-mechanistic modelling is being applied to describe different membrane processes and in the development of new modelling and monitoring approaches. Thus, this work aims at providing a personal perspective of the use of non-mechanistic modelling in membrane processes, reviewing the evolution supported in our own experience, gained as research group working in the field of membrane processes. Additionally, some guidelines are provided for the application of advanced mathematical tools to model membrane processes.


2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Stephen J. McMahon ◽  
Jan Schuemann ◽  
Harald Paganetti ◽  
Kevin M. Prise

2010 ◽  
Vol 65 (15) ◽  
pp. 4460-4471 ◽  
Author(s):  
Tapio Salmi ◽  
Henrik Grénman ◽  
Heidi Bernas ◽  
Johan Wärnå ◽  
Dmitry Yu. Murzin

2006 ◽  
Vol 154 (1) ◽  
pp. 74-85 ◽  
Author(s):  
R. Suwanwarangkul ◽  
E. Croiset ◽  
M.D. Pritzker ◽  
M.W. Fowler ◽  
P.L. Douglas ◽  
...  

2014 ◽  
Vol 283 ◽  
pp. 53-61 ◽  
Author(s):  
Ronny Peters ◽  
Alejandra G. Vovides ◽  
Soledad Luna ◽  
Uwe Grüters ◽  
Uta Berger

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