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Navigating predictions at nanoscale: a comprehensive study of regression models in magnetic nanoparticle synthesis.

作者信息

Glänzer Lukas, Göpfert Lennart, Schmitz-Rode Thomas, Slabu Ioana

机构信息

Institute of Applied Medical Engineering, Helmholtz Institute, Medical Faculty, RWTH Aachen University, Germany.

出版信息

J Mater Chem B. 2024 Dec 11;12(48):12652-12664. doi: 10.1039/d4tb02052a.


DOI:10.1039/d4tb02052a
PMID:39503353
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11563307/
Abstract

The applicability of magnetic nanoparticles (MNP) highly depends on their physical properties, especially their size. Synthesizing MNP with a specific size is challenging due to the large number of interdepend parameters during the synthesis that control their properties. In general, synthesis control cannot be described by white box approaches (empirical, simulation or physics based). To handle synthesis control, this study presents machine learning based approaches for predicting the size of MNP during their synthesis. A dataset comprising 17 synthesis parameters and the corresponding MNP sizes were analyzed. Eight regression algorithms (ridge, lasso, elastic net, decision trees, random forest, gradient boosting, support vectors and multilayer perceptron) were evaluated. The model performance was assessed root mean squared error (RMSE), mean absolute error (MAE), mean absolute percentage error (MAPE) and standard deviation of residuals. Support vector regression (SVR) exhibited the lowest RMSE values of 3.44 and a standard deviation for the residuals of 5.13. SVR demonstrated a favorable balance between accuracy and consistency among these methods. Qualitative factors like adaptability to online learning and robustness against outliers were additionally considered. Altogether, SVR emerged as the most suitable approach to predict MNP sizes due to its ability to continuously learn from new data and resilience to noise, making it well-suited for real-time applications with varying data quality. In this way, a feasible optimization framework for automated and self-regulated MNP synthesis was implemented. Key challenges included the limited dataset size, potential violations of modeling assumptions, and sensitivity to hyperparameters. Strategies like data regularization, correlation analysis, and grid search for model hyperparameters were employed to mitigate these issues.

摘要
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/80a3/11563307/fb0200ccfeca/d4tb02052a-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/80a3/11563307/9785bd789c93/d4tb02052a-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/80a3/11563307/fc0d1c71ff7c/d4tb02052a-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/80a3/11563307/7a969f76ebbe/d4tb02052a-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/80a3/11563307/fb0200ccfeca/d4tb02052a-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/80a3/11563307/9785bd789c93/d4tb02052a-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/80a3/11563307/fc0d1c71ff7c/d4tb02052a-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/80a3/11563307/7a969f76ebbe/d4tb02052a-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/80a3/11563307/fb0200ccfeca/d4tb02052a-f4.jpg

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Navigating predictions at nanoscale: a comprehensive study of regression models in magnetic nanoparticle synthesis.

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本文引用的文献

[1]
Magnetic Nanoparticles: A Review on Synthesis, Characterization, Functionalization, and Biomedical Applications.

Small. 2024-2

[2]
Application of Machine Learning in Material Synthesis and Property Prediction.

Materials (Basel). 2023-8-31

[3]
Machine learning assisted-nanomedicine using magnetic nanoparticles for central nervous system diseases.

Nanoscale Adv. 2023-7-28

[4]
Machine Learning Methods for Small Data Challenges in Molecular Science.

Chem Rev. 2023-7-12

[5]
Machine learning on small size samples: A synthetic knowledge synthesis.

Sci Prog. 2022

[6]
Z Scores, Standard Scores, and Composite Test Scores Explained.

Indian J Psychol Med. 2021-11

[7]
Multiple Desirable Methods in Outlier Detection of Univariate Data With R Source Codes.

Front Psychol. 2022-1-17

[8]
Magnetic Nanoparticles for Biomedical Applications: From the Soul of the Earth to the Deep History of Ourselves.

ACS Appl Bio Mater. 2021-8-16

[9]
Improving random forest predictions in small datasets from two-phase sampling designs.

BMC Med Inform Decis Mak. 2021-11-22

[10]
Recent development for biomedical applications of magnetic nanoparticles.

Inorg Chem Commun. 2021-12

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