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Machine Learning Predicting Optimal Preparation of Silica-Coated Gold Nanorods for Photothermal Tumor Ablation

Gold nanorods (GNRs) coated with silica shells are excellent photothermal agents with high surface functionality and biocompatibility. Understanding the correlation of the coating process with both structure and property of silica-coated GNRs is crucial to their optimizing preparation and performanc...

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Autores principales: Zhang, Jintao, Yin, Jinchang, Lai, Ruiran, Wang, Yue, Mao, Baorui, Wu, Haonan, Tian, Li, Shao, Yuanzhi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10059579/
https://www.ncbi.nlm.nih.gov/pubmed/36985918
http://dx.doi.org/10.3390/nano13061024
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author Zhang, Jintao
Yin, Jinchang
Lai, Ruiran
Wang, Yue
Mao, Baorui
Wu, Haonan
Tian, Li
Shao, Yuanzhi
author_facet Zhang, Jintao
Yin, Jinchang
Lai, Ruiran
Wang, Yue
Mao, Baorui
Wu, Haonan
Tian, Li
Shao, Yuanzhi
author_sort Zhang, Jintao
collection PubMed
description Gold nanorods (GNRs) coated with silica shells are excellent photothermal agents with high surface functionality and biocompatibility. Understanding the correlation of the coating process with both structure and property of silica-coated GNRs is crucial to their optimizing preparation and performance, as well as tailoring potential applications. Herein, we report a machine learning (ML) prediction of coating silica on GNR with various preparation parameters. A total of 306 sets of silica-coated GNRs altogether were prepared via a sol–gel method, and their structures were characterized to extract a dataset available for eight ML algorithms. Among these algorithms, the eXtreme gradient boosting (XGboost) classification model affords the highest prediction accuracy of over 91%. The derived feature importance scores and relevant decision trees are employed to address the optimal process to prepare well-structured silica-coated GNRs. The high-throughput predictions have been adopted to identify optimal process parameters for the successful preparation of dumbbell-structured silica-coated GNRs, which possess a superior performance to a conventional cylindrical core–shell counterpart. The dumbbell silica-coated GNRs demonstrate an efficient enhanced photothermal performance in vivo and in vitro, validated by both experiments and time domain finite difference calculations. This study epitomizes the potential of ML algorithms combined with experiments in predicting, optimizing, and accelerating the preparation of core–shell inorganic materials and can be extended to other nanomaterial research.
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spelling pubmed-100595792023-03-30 Machine Learning Predicting Optimal Preparation of Silica-Coated Gold Nanorods for Photothermal Tumor Ablation Zhang, Jintao Yin, Jinchang Lai, Ruiran Wang, Yue Mao, Baorui Wu, Haonan Tian, Li Shao, Yuanzhi Nanomaterials (Basel) Article Gold nanorods (GNRs) coated with silica shells are excellent photothermal agents with high surface functionality and biocompatibility. Understanding the correlation of the coating process with both structure and property of silica-coated GNRs is crucial to their optimizing preparation and performance, as well as tailoring potential applications. Herein, we report a machine learning (ML) prediction of coating silica on GNR with various preparation parameters. A total of 306 sets of silica-coated GNRs altogether were prepared via a sol–gel method, and their structures were characterized to extract a dataset available for eight ML algorithms. Among these algorithms, the eXtreme gradient boosting (XGboost) classification model affords the highest prediction accuracy of over 91%. The derived feature importance scores and relevant decision trees are employed to address the optimal process to prepare well-structured silica-coated GNRs. The high-throughput predictions have been adopted to identify optimal process parameters for the successful preparation of dumbbell-structured silica-coated GNRs, which possess a superior performance to a conventional cylindrical core–shell counterpart. The dumbbell silica-coated GNRs demonstrate an efficient enhanced photothermal performance in vivo and in vitro, validated by both experiments and time domain finite difference calculations. This study epitomizes the potential of ML algorithms combined with experiments in predicting, optimizing, and accelerating the preparation of core–shell inorganic materials and can be extended to other nanomaterial research. MDPI 2023-03-12 /pmc/articles/PMC10059579/ /pubmed/36985918 http://dx.doi.org/10.3390/nano13061024 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Zhang, Jintao
Yin, Jinchang
Lai, Ruiran
Wang, Yue
Mao, Baorui
Wu, Haonan
Tian, Li
Shao, Yuanzhi
Machine Learning Predicting Optimal Preparation of Silica-Coated Gold Nanorods for Photothermal Tumor Ablation
title Machine Learning Predicting Optimal Preparation of Silica-Coated Gold Nanorods for Photothermal Tumor Ablation
title_full Machine Learning Predicting Optimal Preparation of Silica-Coated Gold Nanorods for Photothermal Tumor Ablation
title_fullStr Machine Learning Predicting Optimal Preparation of Silica-Coated Gold Nanorods for Photothermal Tumor Ablation
title_full_unstemmed Machine Learning Predicting Optimal Preparation of Silica-Coated Gold Nanorods for Photothermal Tumor Ablation
title_short Machine Learning Predicting Optimal Preparation of Silica-Coated Gold Nanorods for Photothermal Tumor Ablation
title_sort machine learning predicting optimal preparation of silica-coated gold nanorods for photothermal tumor ablation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10059579/
https://www.ncbi.nlm.nih.gov/pubmed/36985918
http://dx.doi.org/10.3390/nano13061024
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