Hengjie Yu, Shiyu Tang, Eslam M. Hamed, Sam F. Y. Li, Yaochu Jin and Fang Cheng
{"title":"通过可解释的机器学习优化纳米农用化学品的效益与风险权衡:超越浓度","authors":"Hengjie Yu, Shiyu Tang, Eslam M. Hamed, Sam F. Y. Li, Yaochu Jin and Fang Cheng","doi":"10.1039/D4EN00213J","DOIUrl":null,"url":null,"abstract":"<p >Balancing the benefits and undesirable environmental impacts is essential for ensuring successful applications of emerging nano-agrochemicals. However, there is a lack of transparent and explainable trade-off methodologies in this safety-sensitive field. Here, an explainable machine learning-driven multi-objective optimization approach is proposed to maximize the performance and minimize undesirable implications of seed nanopriming. The root dry weight under salinity stress and the relative concentration of the constituent elements of the used nanoparticles in shoots are considered potential indicators of the benefit and risk, respectively. An ensemble strategy of model explanation, based on self-explainable models, is employed to obtain more reliable, unbiased, and trustworthy results with small datasets. Multi-objective optimization is employed to select potential treatments among numerous generated candidates based on the predictions of explainable machine learning models. Furthermore, model explanations are combined with prior knowledge to explain this selection process and elucidate the factors' effects on the benefit and risk. The explanation results highlight the importance of considering the well-known concentration-dependent effect of nanoparticles in conjunction with other factors such as zeta potential and surface area, which is further verified by statistical analysis. Together, this study provides a promising approach for accelerating the discovery, assessment, and regulation of nanomaterials and may facilitate their sustainable applications in agriculture and the environment.</p>","PeriodicalId":73,"journal":{"name":"Environmental Science: Nano","volume":null,"pages":null},"PeriodicalIF":5.8000,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Optimizing the benefit–risk trade-off in nano-agrochemicals through explainable machine learning: beyond concentration†\",\"authors\":\"Hengjie Yu, Shiyu Tang, Eslam M. Hamed, Sam F. Y. Li, Yaochu Jin and Fang Cheng\",\"doi\":\"10.1039/D4EN00213J\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Balancing the benefits and undesirable environmental impacts is essential for ensuring successful applications of emerging nano-agrochemicals. However, there is a lack of transparent and explainable trade-off methodologies in this safety-sensitive field. Here, an explainable machine learning-driven multi-objective optimization approach is proposed to maximize the performance and minimize undesirable implications of seed nanopriming. The root dry weight under salinity stress and the relative concentration of the constituent elements of the used nanoparticles in shoots are considered potential indicators of the benefit and risk, respectively. An ensemble strategy of model explanation, based on self-explainable models, is employed to obtain more reliable, unbiased, and trustworthy results with small datasets. Multi-objective optimization is employed to select potential treatments among numerous generated candidates based on the predictions of explainable machine learning models. Furthermore, model explanations are combined with prior knowledge to explain this selection process and elucidate the factors' effects on the benefit and risk. The explanation results highlight the importance of considering the well-known concentration-dependent effect of nanoparticles in conjunction with other factors such as zeta potential and surface area, which is further verified by statistical analysis. Together, this study provides a promising approach for accelerating the discovery, assessment, and regulation of nanomaterials and may facilitate their sustainable applications in agriculture and the environment.</p>\",\"PeriodicalId\":73,\"journal\":{\"name\":\"Environmental Science: Nano\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.8000,\"publicationDate\":\"2024-06-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Environmental Science: Nano\",\"FirstCategoryId\":\"6\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2024/en/d4en00213j\",\"RegionNum\":2,\"RegionCategory\":\"环境科学与生态学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Environmental Science: Nano","FirstCategoryId":"6","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/en/d4en00213j","RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Optimizing the benefit–risk trade-off in nano-agrochemicals through explainable machine learning: beyond concentration†
Balancing the benefits and undesirable environmental impacts is essential for ensuring successful applications of emerging nano-agrochemicals. However, there is a lack of transparent and explainable trade-off methodologies in this safety-sensitive field. Here, an explainable machine learning-driven multi-objective optimization approach is proposed to maximize the performance and minimize undesirable implications of seed nanopriming. The root dry weight under salinity stress and the relative concentration of the constituent elements of the used nanoparticles in shoots are considered potential indicators of the benefit and risk, respectively. An ensemble strategy of model explanation, based on self-explainable models, is employed to obtain more reliable, unbiased, and trustworthy results with small datasets. Multi-objective optimization is employed to select potential treatments among numerous generated candidates based on the predictions of explainable machine learning models. Furthermore, model explanations are combined with prior knowledge to explain this selection process and elucidate the factors' effects on the benefit and risk. The explanation results highlight the importance of considering the well-known concentration-dependent effect of nanoparticles in conjunction with other factors such as zeta potential and surface area, which is further verified by statistical analysis. Together, this study provides a promising approach for accelerating the discovery, assessment, and regulation of nanomaterials and may facilitate their sustainable applications in agriculture and the environment.
期刊介绍:
Environmental Science: Nano serves as a comprehensive and high-impact peer-reviewed source of information on the design and demonstration of engineered nanomaterials for environment-based applications. It also covers the interactions between engineered, natural, and incidental nanomaterials with biological and environmental systems. This scope includes, but is not limited to, the following topic areas:
Novel nanomaterial-based applications for water, air, soil, food, and energy sustainability
Nanomaterial interactions with biological systems and nanotoxicology
Environmental fate, reactivity, and transformations of nanoscale materials
Nanoscale processes in the environment
Sustainable nanotechnology including rational nanomaterial design, life cycle assessment, risk/benefit analysis