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Pushing the Boundaries of Molecular Property Prediction for Drug Discovery with Multitask Learning BERT Enhanced by SMILES Enumeration

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Research 2023年第3期2022卷 157-170页

作者： Xiao-Chen Zhang Cheng-Kun Wu jia-cai yi Xiang-Xiang Zeng Can-Qun Yang Ai-Ping Lu Ting-Jun Hou Dong-Sheng Cao Xiangya School of Pharmaceutical Sciences Central South UniversityChangsha 410013Hunan P.R.China Shangqiu Normal University School of Information TechnologyShangqiu 476000HenanP.R.China College of Computer National University of Defense TechnologyChangsha 410005HunanP.R.China Department of Computer Science Hunan UniversityChangsha 410082.HunanP.R.China institute for Advancing Translational Medicine in Bone and Joint Diseases School of Chinese MedicineHong Kong Baptist UniversityHong Kong SAR 999077P.R.China Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University.College of Pharmaceutical Sciences Zhejiang UniversityHangzhou 310058ZhejiangP.R.China

Accurate prediction of pharmacological properties of small molecules is becoming increasingly important in drug *** feature-engineering approaches heavily rely on handcrafted descriptors and/or fingerprints,which need extensive human expert *** the rapid progress of artificial intelligence technology,data-driven deep learning methods have shown unparalleled advantages over feature-engineering-based ***,existing deep learning methods usually suffer from the scarcity of labeled data and the inability to share information between different tasks when applied to predicting molecular properties,thus resulting in poor generalization ***,we proposed a novel multitask learning BERT(Bidirectional Encoder Representations from Transformer)framework,named MTL-BERT,which leverages large-scale pre-training,multitask learning,and SMILES(simplified molecular input line entry specification)enumeration to alleviate the data scarcity ***-BERT first exploits a large amount of unlabeled data through self-supervised pretraining to mine the rich contextual information in SMILES strings and then fine-tunes the pretrained model for multiple downstream tasks simultaneously by leveraging their shared ***,SMILES enumeration is used as a data enhancement strategy during the pretraining,fine-tuning,and test phases to substantially increase data diversity and help to learn the key relevant patterns from complex SMILES *** experimental results showed that the pretrained MTL-BERT model with few additional fine-tuning can achieve much better performance than the state-of-the-art methods on most of the 60 practical molecular ***,the MTL-BERT model leverages attention mechanisms to focus on SMILES character features essential to target properties for model interpretability.

关键词： simplified generalization tuning

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Urinary Creatinine Concentrations and Its Explanatory Variables in General Chinese Population:Implications for Creatinine Limits and Creatinine Adjustment

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Biomedical and Environmental Sciences 2022年第10期35卷 899-910页

作者： JI Sai Sai LYU Yue Bin QU ying Li HU Xiao jian LU yi Fu cai Jun Fang SONG Shi Xun ZHANG Xu LIU ying Chun YANG Yan Wei ZHANG Wen Li LI Ya Wei ZHANG Ming Yuan CHEN Chen LI Cheng Cheng LI Zheng GU Heng LIU Ling cai jia yi QIU Tian FU Hui JI S.John ZHAO Feng ZHU ying CAO Zhao Jin SHI Xiao Ming China CDC Key Laboratory of Environment and Population Health National Institute of Environmental HealthChinese Center for Disease Control and PreventionBeijing 100021China School of Public Health Jilin UniversityChangchun 130021JilinChina Vanke School of Public Health Tsinghua UniversityBeijing 100084China

Objective The study aimed to analyze the applicability of the World Health Organization’s exclusionary guidelines for Urinary creatinine(Ucr)in the general Chinese population,and to identify Ucr related *** We conduct a cross-sectional study using baseline data from 21,167 participants in the China National Human Biomonitoring *** linear models and restricted cubic splines(RCS)were used to analyze the associations between explanatory variables and Ucr *** The geometric mean and median concentrations of Ucr in the general Chinese population were 0.90 g/L and 1.01 g/L,*** 9.36%samples were outside 0.3-3.0 g/L,including 7.83%below the lower limit and 1.53%above the upper *** age,male,obesity,smoking,higher frequency of red meat consumption and chronic kidney disease were associated significantly with higher concentrations of *** of the RCS showed Ucr was positively and linearly associated with body mass index,inversely and linearly associated with systolic blood pressure,diastolic blood pressure,triglycerides level,and glomerular filtration rate,and were non-linearly associated with *** The age-and gender-specific cut-off values of Ucr that determine the validity of urine samples in the general Chinese population were *** avoid introducing bias into epidemiologic associations,the potential predictors of Ucr observed in the current study should be considered when using Ucr to adjust for variations in urine dilution.

关键词： Biomonitoring Urine Hydration correction Creatinine

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Identifying the dynamic behaviors in complete reconstruction of Co-based complex precatalysts during electrocatalytic oxygen evolution

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Journal of Energy Chemistry 2025年第1期100卷 226-233页

作者： Jingfang Zhang Danyang Wu Linke cai Youluan Lu Fanpeng Cheng Lijuan Shi Qun yi Yao Liu yi Huang Key Laboratory of Green Chemical Engineering Process of Ministry of Education Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of Education Hubei Key Laboratory of Novel Reactor and Green Chemical Technology School of Chemical Engineering & Pharmacy Wuhan Institute of Technology Key Laboratory of Pesticide & Chemical Biology of Ministry of Education Engineering Research Center of Photoenergy Utilization for Pollution Control and Carbon Reduction of Ministry of Education College of Chemistry Central China Normal University College of Materials Science and Engineering Fuzhou University

Transition metal-based nanomaterials have emerged as promising electrocatalysts for oxygen evolution reaction（OER）. Considerable research efforts have shown that self-reconstruction occurs on these nanomaterials under operating conditions of OER process. However, most of them undergo incomplete reconstruction with limited thickness of reconstruction layer, leading to low component utilization and arduous exploration of real catalytic mechanism. Herein, we identify the dynamic behaviors in complete reconstruction of Co-based complexes during OER. The hollow phytic acid（PA） cross-linked CoFe-based complex nanoboxes with porous nanowalls are designed because of their good electrolyte penetration and mass transport ability, in favor of the fast and complete reconstruction. A series of experiment characterizations demonstrate that the reconstruction process includes the fast substitution of PA by OH-to form Co（Fe）(OH)xand subsequent potential-driven oxidation to Co（Fe）OOH. The obtained CoFeOOH delivers a low overpotential of 290 mV at a current density of 10 mA cm-2and a long-term *** experiment results together with theory calculations reveal that the Fe incorporation can result in the electron rearrangement of reconstructed CoFeOOH and optimization of their electronic structure,accounting for the enhanced OER activity. The work provides new insights into complete reconstruction of metal-based complexes during OER and offers guidelines for rational design of high-performance electrocatalysts.

关键词： Complete reconstruction Co-based complex Precatalysts Oxygen evolution reaction

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Application of the improved dung beetle optimizer,muti-head attention and hybrid deep learning algorithms to groundwater depth prediction in the Ningxia area,China

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Atmospheric and Oceanic Science Letters 2025年第1期18卷 18-23页

作者： jiarui cai Bo Sun Huijun Wang yi Zheng Siyu Zhou Huixin Li Yanyan Huang Peishu Zong Collaborative Innovation Center on forecast and Evaluation of Meteorological Disasters/Key Laboratory of Meteorological Disaster Ministry of Education/Joint International Research Laboratory of Climate and Environment ChangeNanjing University of Information Science and TechnologyNanjingChina Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai) ZhuhaiChina China Meteorological Administration Key Laboratory of Transportation MeteorologyNanjingChina jiangsu Meteorological Observatory NanjingChina

Due to the lack of accurate data and complex parameterization,the prediction of groundwater depth is a chal-lenge for numerical *** learning can effectively solve this issue and has been proven useful in the prediction of groundwater depth in many *** this study,two new models are applied to the prediction of groundwater depth in the Ningxia area,*** two models combine the improved dung beetle optimizer(DBO)algorithm with two deep learning models:The Multi-head Attention-Convolution Neural Network-Long Short Term Memory networks(MH-CNN-LSTM)and the Multi-head Attention-Convolution Neural Network-Gated Recurrent Unit(MH-CNN-GRU).The models with DBO show better prediction performance,with larger R(correlation coefficient),RPD(residual prediction deviation),and lower RMSE(root-mean-square error).Com-pared with the models with the original DBO,the R and RPD of models with the improved DBO increase by over 1.5%,and the RMSE decreases by over 1.8%,indicating better prediction *** addition,compared with the multiple linear regression model,a traditional statistical model,deep learning models have better prediction performance.

关键词： Groundwater depth Multi-head attention Improved dung beetle optimizer CNN-LSTM CNN-GRU Ningxia

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试论高校后勤企业经营管理的价值理念

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襄樊职业技术学院学报 2006年第3期5卷 23-24页

作者：蔡加依温州大学温州师院后勤有限公司宿管中心浙江温州325000

本文对新生的高校后勤企业的价值理念进行了阐述,分别从经济属性和教育属性这两方面提出了高校后勤企业经营管理过程应持有的价值理念,重点对教育属性要求的价值理念进行了具体分析。

关键词：高校后勤企业经营管理价值理念

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环境双酚A暴露与人群糖尿病关系的meta分析

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环境与健康杂志 2017年第7期34卷 586-590页

作者：刘玲曲英莉蔡嘉旖中国疾病预防控制中心环境与健康相关产品安全所北京100050

目的探讨环境双酚A(BPA)暴露与人群糖尿病的关系。方法以计算机检索中外期刊数据库[包括中国学术期刊全文数据库(CNKI)、万方数据知识服务平台全文数据库、维普中文科技期刊全文数据库(VIP)、Pub Med、EBSCO、Elsevier Science direct、... 详细信息

目的探讨环境双酚A(BPA)暴露与人群糖尿病的关系。方法以计算机检索中外期刊数据库[包括中国学术期刊全文数据库(CNKI)、万方数据知识服务平台全文数据库、维普中文科技期刊全文数据库(VIP)、Pub Med、EBSCO、Elsevier Science direct、Medical Evidence Matters Archive],收集各数据库从建库至2016年4月有关BPA暴露对糖尿病患病影响公开发表的文献。按照文献纳入排除标准筛选文献后进行meta分析。结果最终纳入9篇文献共10个研究。meta分析结果显示整体合并效应值OR为1.32(95%CI:1.15~1.52,P<0.01);2型糖尿病、妊娠期糖尿病以及不区分糖尿病类型三组研究进行亚组分析,各自合并OR值分别为1.19(95%CI:0.99~1.42)、0.70(95%CI:0.27~1.79)以及1.80(95%CI:1.39~2.34),结合漏斗图和Egger回归分析(P=0.691)发现纳入文献不存在发表偏倚。结论较高BPA暴露可增加整体糖尿病的患病风险,但对不同类型糖尿病作用可能存在差异。

关键词：双酚A 糖尿病 meta分析

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高学历者劳动力流动的特征及其决定因素——以吉林省为例

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延边大学学报（社会科学版） 2016年第4期49卷 126-133页

作者：韩美兰蔡佳仪延边大学经济管理学院吉林延吉133002

劳动力流动是劳动经济学研究的重要课题之一,在市场经济和劳动经济中,起着非常重要的作用。依据2009年吉林省劳动力流动的微观数据,采用Logistic回归分析方法,对吉林省高学历者劳动力流动的特征及其决定因素进行实证分析后的研究结果显... 详细信息

劳动力流动是劳动经济学研究的重要课题之一,在市场经济和劳动经济中,起着非常重要的作用。依据2009年吉林省劳动力流动的微观数据,采用Logistic回归分析方法,对吉林省高学历者劳动力流动的特征及其决定因素进行实证分析后的研究结果显示,与低学历者相比,高学历者劳动力流动更倾向于远距离流动,并且受到民族和区域因素的影响,显示出省内流动、省际流动和国外流动都相对集中在特定几个地区或国家的流动特征;与低学历者相比,在高学历者劳动力流动中,期待收入差距虽然对流动决定具有正的影响,但并不是决定因素,反而工作的满意程度对高学历者劳动力流动起着决定性作用。在高学历者的劳动力流动中,民族、年龄、受教育年数和社会网络关系等因素对劳动力流动起着决定性作用,而性别、户籍、社会保险等因素并不是劳动力流动的决定因素。

关键词：吉林省高学历者劳动力流动特征决定因素社会网络

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医院抗菌药物使用情况和多重耐药菌监测分析

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深圳中西医结合杂志 2021年第20期31卷 117-119页

作者：温林锋蔡佳谊梅州市第二中医医院广东梅州514011

目的:探讨医院抗菌药物的使用情况以及多重耐药菌(MDROS)的检测分析。方法:选取梅州市第二中医医院2019年1月至2019年12月收治的560例住院患者为研究对象,统计分析患者抗菌药物的使用情况以及MDROS的检测情况。结果:抗菌药物使用较多的... 详细信息

目的:探讨医院抗菌药物的使用情况以及多重耐药菌(MDROS)的检测分析。方法:选取梅州市第二中医医院2019年1月至2019年12月收治的560例住院患者为研究对象,统计分析患者抗菌药物的使用情况以及MDROS的检测情况。结果:抗菌药物使用较多的为哌拉西林钠舒巴坦钠和头孢噻肟钠舒巴坦钠,分别占比22.14 %和16.79 %。细菌培养标本724例,其阳性标本298例,MDROS 82例,多重耐药率为27.52 %(82/298),其中MDROS分别是:耐甲氧西林金黄色葡萄球菌10例(12.20 %),耐甲氧西林凝固酶阴性葡萄球菌8例(9.76 %),产超广谱β–内酰胺酶(ESBLs)大肠埃希菌46例(56.10 %),产ESBLs肺炎克雷伯菌4例(4.88 %),耐碳青霉烯类鲍曼不动杆菌2例(2.44 %),耐碳青霉烯类肠杆菌科细菌4例(4.88 %),其他8例(9.76 %)。MDROS发生的高发部位在伤口,占比41.46 %(34/82)。结论:掌握不同种类抗菌药物的用药特点,对抗菌药物的分级与管理加强,指导临床合理用药、降低抗菌药物带来的不良反应,具有一定临床价值。

关键词：抗菌药物多重耐药菌哌拉西林钠舒巴坦钠头孢噻肟钠舒巴坦钠

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Decreased levels of phosphorylated synuclein in plasma are correlated with poststroke cognitive impairment

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Neural Regeneration Research 2025年第9期20卷 2598-2610页

作者： yi Wang Yuning Li Yakun Gu Wei Ma Yuying Guan Mengyuan Guo Qianqian Shao Xunming Ji jia Liu Department of Clinical Laboratory Beijing Bo’ai HospitalChina Rehabilitation Research CenterCapital Medical UniversityBeijingChina Beijing Institute of Brain Disorders Laboratory of Brain DisordersMinistry of Science and TechnologyCollaborative Innovation Center for Brain DisordersBeijing Advanced Innovation Center for Big Data-based Precision MedicineCapital Medical UniversityBeijingChina Department of Neurosurgery Xuanwu HospitalCapital Medical UniversityBeijingChina

Poststro ke cognitive impairment is a major secondary effect of ischemic stroke in many patients;however,few options are available for the early diagnosis and treatment of this *** aims of this study were to(1)determine the specific relationship between hypoxic andα-synuclein during the occur of poststroke cognitive impairment and(2)assess whether the serum phosphorylatedα-synuclein level can be used as a biomarker for poststro ke cognitive *** found that the phosphorylatedα-synuclein level was significantly increased and showed pathological aggregation around the cerebral infa rct area in a mouse model of ischemic *** addition,neuronalα-synuclein phosphorylation and aggregation were observed in the brain tissue of mice subjected to chronic hypoxia,suggesting that hypoxia is the underlying cause ofα-synuclein-mediated pathology in the brains of mice with ischemic *** phosphorylatedα-synuclein levels in patients with ischemic stroke were significantly lower than those in healt hy subjects,and were positively correlated with cognition levels in patients with ischemic ***,a decrease in serum high-density lipoprotein levels in stroke patie nts was significantly correlated with a decrease in phosphorylatedα-synuclein *** ischemic stroke mice did not show significant cognitive impairment or disrupted lipid metabolism 14 days after injury,some of them exhibited decreased cognitive function and reduced phosphorylatedα-synuclein *** together,our results suggest that serum phosphorylatedα-synuclein is a potential biomarker for poststroke cognitive impairment.

关键词： biomarker high-density lipoprotein ischemic stroke phosphorylatedα-synuclein poststroke cognitive impairment

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高碳酸盐铀矿黑曲霉发酵液浸出试验

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有色金属（冶炼部分） 2022年第6期 50-55页

作者：张一诺徐玲玲蔡佳依周义朋母海琳东华理工大学核资源与环境国家重点实验室南昌330013 东华理工大学水资源与环境工程学院南昌330013

高碳酸盐铀矿浸出化学堵塞一直是常规酸、碱工艺的难解之题。采用黑曲霉发酵液对新疆某高碳酸盐砂岩铀矿床矿石开展了浸出试验,并以黑曲霉发酵产酸组成配制的混合有机酸溶液和硫酸溶液分别进行了对比试验。结果表明,黑曲霉发酵液浸铀效... 详细信息

高碳酸盐铀矿浸出化学堵塞一直是常规酸、碱工艺的难解之题。采用黑曲霉发酵液对新疆某高碳酸盐砂岩铀矿床矿石开展了浸出试验,并以黑曲霉发酵产酸组成配制的混合有机酸溶液和硫酸溶液分别进行了对比试验。结果表明,黑曲霉发酵液浸铀效果优于混合有机酸和硫酸,发酵液和混合有机酸体系亦存在钙的再沉淀现象,提高体系pH可以降低再沉淀程度。

关键词：黑曲霉发酵液有机酸高碳酸盐铀矿

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