Machine Learning-aided Process Design for Formulated Products

Author(s):  
Liwei Cao ◽  
Danilo Russo ◽  
Werner Mauer ◽  
Huan Huan Gao ◽  
Alexei A. Lapkin
2021 ◽  
Vol 6 (4) ◽  
pp. 293-307
Author(s):  
Luc Dewulf ◽  
Mauro Chiacchia ◽  
Aaron S. Yeardley ◽  
Robert A. Milton ◽  
Solomon F. Brown ◽  
...  

This is a first comparison of the sequential design of experiments strategy and global sensitivity analysis for nanomaterials, thus enabling sustainable product and process design in future.


Materials ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 5570
Author(s):  
Young Min Wie ◽  
Ki Gang Lee ◽  
Kang Hyuck Lee ◽  
Taehoon Ko ◽  
Kang Hoon Lee

The purpose of this study is to experimentally design the drying, calcination, and sintering processes of artificial lightweight aggregates through the orthogonal array, to expand the data using the results, and to model the manufacturing process of lightweight aggregates through machine-learning techniques. The experimental design of the process consisted of L18(3661), which means that 36 × 61 data can be obtained in 18 experiments using an orthogonal array design. After the experiment, the data were expanded to 486 instances and trained by several machine-learning techniques such as linear regression, random forest, and support vector regression (SVR). We evaluated the predictive performance of machine-learning models by comparing predicted and actual values. As a result, the SVR showed the best performance for predicting measured values. This model also worked well for predictions of untested cases.


2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Samuel Boobier ◽  
David R. J. Hose ◽  
A. John Blacker ◽  
Bao N. Nguyen

AbstractSolubility prediction remains a critical challenge in drug development, synthetic route and chemical process design, extraction and crystallisation. Here we report a successful approach to solubility prediction in organic solvents and water using a combination of machine learning (ANN, SVM, RF, ExtraTrees, Bagging and GP) and computational chemistry. Rational interpretation of dissolution process into a numerical problem led to a small set of selected descriptors and subsequent predictions which are independent of the applied machine learning method. These models gave significantly more accurate predictions compared to benchmarked open-access and commercial tools, achieving accuracy close to the expected level of noise in training data (LogS ± 0.7). Finally, they reproduced physicochemical relationship between solubility and molecular properties in different solvents, which led to rational approaches to improve the accuracy of each models.


2017 ◽  
Vol 11 (2) ◽  
pp. 195-203 ◽  
Author(s):  
Hasan Tercan ◽  
Toufik Al Khawli ◽  
Urs Eppelt ◽  
Christian Büscher ◽  
Tobias Meisen ◽  
...  

2020 ◽  
Vol 43 ◽  
Author(s):  
Myrthe Faber

Abstract Gilead et al. state that abstraction supports mental travel, and that mental travel critically relies on abstraction. I propose an important addition to this theoretical framework, namely that mental travel might also support abstraction. Specifically, I argue that spontaneous mental travel (mind wandering), much like data augmentation in machine learning, provides variability in mental content and context necessary for abstraction.


2020 ◽  
Author(s):  
Mohammed J. Zaki ◽  
Wagner Meira, Jr
Keyword(s):  

Sign in / Sign up

Export Citation Format

Share Document