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Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

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Research 2024年第2期2023卷 773-794页

作者： Xiaorui wang Chang-yu Hsieh Xiaodan Yin Jike wang yuquan Li Yafeng Deng Dejun Jiang Zhenxing Wu Hongyan Du Hongming Chen yun Li Huanxiang Liu yuwei wang Pei Luo Tingjun Hou Xiaojun yao Dr.Neher's Biophysics Laboratory for lnnovative Drug Discovery State Key Laboratory of Quality Research in Chinese MedicineMacao Institute for Applied Research in Medicine and HealthMacao University of Science and TechnologyMacao999078China innovation Institute for Artificial Intelligence in Medicine of Zhejiang University College of Pharmaceutical SciencesZhejiang UniversityHangzhou310058China Faculty of Applied Sciences Macao Polytechnic UniversityMacao999078China College of Chemistry and Chemical Engineering Lanzhou UniversityLanzhou730000China Carbon Silicon AI Technology Co. LtdHangzhouZhejiang 310018China Center of Chemistry and Chemical Biology Guangzhou Regenerative Medicine and Health Guangdong LaboratoryGuangzhou 510530China College of Pharmacy Shaanxi University of Chinese MedicineXianyangShaanxi712044China

Effective synthesis planning powered by deep learning(DL)can significantly accelerate the discovery of new drugs and ***,most DL-assisted synthesis planning methods offer either none or very limited capability to recommend suitable reaction conditions(RCs)for their reaction ***,the prediction of RCs with a DL framework is hindered by several factors,including:(a)lack of a standardized dataset for benchmarking,(b)lack of a general prediction model with powerful representation,and(c)lack of *** address these issues,we first created 2 standardized RC datasets covering a broad range of reaction classes and then proposed a powerful and interpretable Transformer-based RC predictor named *** careful design of the model architecture,pretraining method,and training strategy,Parrot improved the overall top-3 prediction accuracy on catalysis,solvents,and other reagents by as much as 13.44%,compared to the best previous model on a newly curated ***,the mean absolute error of the predicted temperatures was reduced by about 4℃.Furthermore,Parrot manifests strong generalization capacity with superior cross-chemical-space prediction *** analysis indicates that Parrot effectively captures crucial chemical information and exhibits a high level of interpretability in the prediction of *** proposed model Parrot exemplifies how modern neural network architecture when appropriately pretrained can be versatile in making reliable,generalizable,and interpretable recommendation for RCs even when the underlying training dataset may still be limited in diversity.

关键词： versatile absolute generalization

Investigation of Ce/BEA as a passive NO_(x)adsorber:*** aging deactivation mechanism

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Journal of Rare Earths 2024年第8期42卷 1524-1530,I0004页

作者： Yiying Ding Minghui yu Xiaojie yu Meiqing Shen Jianqiang wang Jun wang Gurong Shen School of Chemical Engineering and Technology Tianjin UniversityTianjin300350China School of Materials Science and Engineering Tianjin UniversityTianjin300350China National Rare Earth Catalysis Research Institute Dongying257000China

Ce/BEA has the potential to be applied as a novel passive NO_(x)absorber(PNA)in the after-treatment of vehicles due to its considerable NO_(x)storage ***,as a vehicle exhaust after-treatment material,it must withstand the test of long-term hydrothermal *** work examined the deactivation mechanism of Ce/BEA during hydrothermal aging.3.0 wt%Ce/BEA was prepared using the ionexchange method,and then subjected to hydrothermal treatment at 650℃with 10%H_(2)O for 1-12 h to obtain samples with different aging *** comparison,the H-BEA support was aged under the same ***-Emmett-Teller(BET)method,X-ray diffraction(XRD),NH_(3)temperature programmed reduction(NH_(3)-TPD),^(27)Al MAS nuclear magnetic resonance(^(27)Al MAS NMR),H_(2)temperature programmed reduction(H_(2)-TPR),and high resolution-transmission electron microscopy(HR-TEM)were performed to characterize the changes in PNA performance,structure,Ce species,and *** HR-TEM and H_(2)-TPR results show that CeO_(x)particles appear after hydrothermal aging,which results from the detachment and aggregation of active Ce *** on the^(27)Al MAS NMR results,we conclude that BEA zeolite dealumination leads to the loss of acidic sites and the transformation of active Ce species on the acidic sites into the less active CeO_(x).This is the primary reason for the hydrothermal aging deactivation of Ce/BEA.

关键词： Passive NO_(x)adsorber Ce/BEA Hydrothermal aging CeO_(x) Dealumination Rare earths

Piezotronic neuromorphic devices:principle,manufacture,and applications

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International Journal of Extreme Manufacturing 2024年第3期6卷 363-385页

作者： Xiangde Lin Zhenyu Feng yao Xiong Wenwen Sun Wanchen yao Yichen Wei Zhong Lin wang Qijun Sun Department of Research Shanghai University of Medicine and Health Sciences Affiliated Zhoupu HospitalShanghai 201318People’s Republic of China Beijing Institute of Nanoenergy and Nanosystems Chinese Academy of SciencesBeijing 101400People’s Republic of China Center on Nanoenergy Research School of Chemistry and Chemical EngineeringGuangxi UniversityNanning 530004People’s Republic of China Shandong Zhongke Naneng Energy Technology Co. LtdDongying 257061People’s Republic of China Georgia Institute of Technology AtlantaGA 30332-0245United States of America

With the arrival of the era of artificial intelligence(AI)and big data,the explosive growth of data has raised higher demands on computer hardware and *** techniques inspired by biological nervous systems are expected to be one of the approaches to breaking the von Neumann *** neuromorphic devices modulate electrical transport characteristics by piezopotential and directly associate external mechanical motion with electrical output signals in an active manner,with the capability to sense/store/process information of external *** this review,we have presented the piezotronic neuromorphic devices(which are classified into strain-gated piezotronic transistors and piezoelectric nanogenerator-gated field effect transistors based on device structure)and discussed their operating mechanisms and related manufacture ***,we summarized the research progress of piezotronic neuromorphic devices in recent years and provided a detailed discussion on multifunctional applications,including bionic sensing,information storage,logic computing,and electrical/optical artificial ***,in the context of future development,challenges,and perspectives,we have discussed how to modulate novel neuromorphic devices with piezotronic effects more *** is believed that the piezotronic neuromorphic devices have great potential for the next generation of interactive sensation/memory/computation to facilitate the development of the Internet of Things,AI,biomedical engineering,etc.

关键词： piezotronics neuromorphic devices strain-gated transistors piezoelectric nanogenerators synaptic transistors

Effect of relative humidity on the desulfurization performance of calcium-based desulfurizer

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Journal of Environmental Sciences 2024年第4期138卷 179-188页

作者： Juan Lǖ yu Fu Haiyan yu Huanwang Zhe wang Haiyan Chen School of Environment and Resource Southwest University of Science and TechnologyMianyang 621010China Guangyuan Emergency Management bureau Guangyuan 628000China

Low desulfurization efficiency impedes the wide application of dry desulfurization technology,which is a low-cost and simple process,and one significant solution is the development and manufacture of high-performance *** this study,firstly,a steam jet mill was used to digest quicklime;then,we utilized numerical simulation to study the flow field distribution and analyze the driving factors of quicklime digestion;and lastly,the desulfurization performance of the desulfurizer was evaluated under different relative *** results show that the desulfurizer prepared via the steam jet mill had better apparent activity than traditional ***,the entire jet flow field of the steam jet mill is in a supersonic and highly turbulent flow state,with high crushing intensity and good particle acceleration *** contact with the nascent surface maximizes the formation of slaked *** experiments demonstrated that the operating time with 100%desulfurization efficiency and the“break-through”time for the desulfurizer prepared via the steam jet mill is longer than that of traditional desulfurizers,and has significant advantages,especially at low flue gas relative *** with traditional desulfurizers,the desulfurizer prepared via steam jet mill expands the range of acceptable flue gas temperature,and the failure temperature is 1.625 times that of traditional *** work breaks through the technical bottleneck of low dry desulfurization efficiency,which is an important step in pushing forward the application of dry desulfurization.

关键词： Dry desulfurization Relative humidity Desulfurization efficiency High-efficiency desulfurizer Quicklime digestion

Wireless powering solution for implantable electronics based on ultra-low frequency magnetic energy focusing

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National Science Review 2024年第6期11卷 92-93页

作者： Haoyu wang Xinge yu Department of Biomedical Engineering City University of Hong Kong

Implantable electronic devices play a crucial role at the frontiers of human health monitoring, disease diagnosis and medical treatment. With the development of their functionality, powering strategies have become a critical issue. However, with existing powering solutions,batteries have a limited lifetime [1]; selfpowered devices exhibit unstable and constrained output [2];

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Efficacy of Huoxue Qianyang Qutan Recipe on essential hypertension:A randomized,double-blind,placebo-controlled trial

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Journal of Integrative Medicine 2024年第4期22卷 484-492页

作者： Jun Xie yu-long Ma Ming-tai Gui Lei yao Jian-hua Li Ming-zhu wang Xun-jie Zhou Yi-fan wang Ming-yi Zhao Hui Cao Bo Lu De-yu Fu Department of Cardiology Yueyang Hospital of Integrated Traditional Chinese and Western MedicineShanghai University of Traditional Chinese MedicineShanghai 200437China Shanghai University of Traditional Chinese Medicine Shanghai 200120China

Background:Hypertension,a prevalent disease,is a significant risk factor for coronary heart *** Qianyang Qutan Recipe (HQQR),a traditional Chinese herbal remedy,has been used for treating hypertension over several ***:This study assesses HQQR’s efficacy for controlling blood pressure among patients with hypertension related to blood stasis,yang hyperactivity and ***,setting,participants and interventions:A randomized controlled trial was conducted at the yueyang Hospital of Integrated Traditional Chinese and Western Medicine,Shanghai University of Traditional Chinese Medicine,China,from July 2020 to June *** components of HQQR were identified using thin-layer chromatography and high-performance liquid *** aged18–80 years,exhibiting traditional Chinese medicine syndromes of blood stasis,yang hyperactivity or phlegm,along with grades 1 or 2 hypertension,were randomly categorized into two *** intervention group was given HQQR granules alongside conventional hypertension treatment,while the control group was given placebo granules in addition to conventional treatment for 12 *** outcome measures:The primary outcome was clinic blood pressure,whereas secondary outcomes included metabolic indices (e.g.,homeostasis model assessment of insulin resistance[HOMA-IR],total cholesterol[TC],low-density lipoprotein cholesterol and triglyceride),target organ damage indices (left ventricular mass index and urinary albumin creatinine ratio[UACR]) and inflammation indices(interleukin-6[IL-6]and high-sensitivity C-reactive protein[hs-CRP]).Results:HQQR’s primary components were identified as salvianolic acid B,emodin and ferulic *** the 216 participants (108 in each group),compared to the control,the intervention group exhibited significant improvements (P<0.001) in clinic systolic blood pressure ([136.24±7.63]vs[130.06±8.50]mmHg),clinic diastolic blood pressure ([84.34±8.72]vs[80.46±6.05]mmHg),home systol

关键词： Huoxue Qianyang Qutan Recipe Hypertension Target organ damage Glycolipid metabolism Inflammatory Chinese herbal compound

A generalization of Banach's lemma and its applications to perturbations of bounded linear operators

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Applied Mathematics(A Journal of Chinese Universities) 2024年第2期39卷 363-369页

作者： wang Zi DING Jiu wang yu-wen School of Mathematics Sciences Harbin Normal UniversityHarbin 150025China School of Mathematics and Natural Sciences The University of Southern MississippiHattiesburg MS 39406-5043USA Academic Committee Harbin Institute of PetroleumHarbin 150027China

Let X be a Banach space and let P:X→X be a bounded linear *** an algebraic inequality on the spectrum of P,we give a new sufficient condition that guarantees the existence of(I-P)^(-1) as a bounded linear operator on X,and a bound on its spectral radius is also *** generalizes the classic Banach *** apply the result to the perturbation analysis of general bounded linear operators on X with commutative perturbations.

关键词： Banach lemma spectral radius generalized inverse perturbation analysis

Insights into sensitizing and eliciting capacity of gastric and gastrointestinal digestion products of shrimp(Penaeus vannamei)proteins in BALB/c mice

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Food Science and Human Wellness 2024年第1期13卷 339-348页

作者： yao Liu Songyi Lin Kexin Liu Shan wang wang Li Na Sun National Engineering Research Center of Seafood School of Food Science and TechnologyDalian Polytechnic UniversityDalian 116034China Collaborative Innovation Center of Seafood Deep Processing Dalian Polytechnic UniversityDalian 116034China

Shrimp(Penaeus vannamei)proteins have been shown an allergenic potential;however,little information is available on the sensitizing and eliciting capacity of shrimp protein digestion *** this study,a BALB/c mice model was used to explore the allergenicity of shrimp protein sample(SPS)and their gastric and gastrointestinal digestion products(GDS/GIDS).As compared with the SPS groups,the GDS/GIDS groups caused lower specific immunoglobulins(Ig E/Ig G1)levels(P<0.05),but higher than the control groups,indicating that the digestion products sensitized the ***,spleen index,mouse mast cell protease-1(m MCP-1)concentration and proportion of degranulated mast cells were significantly reduced in the GDS/GIDS groups(P<0.05);simultaneously,allergic symptoms,vascular permeability and histopathological changes of tissues were ***,the allergenicity of digestion products cannot be eliminated and still cause systemic allergic reactions in *** study showed that the digestion products of shrimp still had high sensitizing and eliciting capacity.

关键词： Penaeus vannamei Allergenicity Digestion BALB/c mice model

Impacts of land surface darkening on frozen ground and ecosystems over the Tibetan Plateau

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Science China Earth Sciences 2024年第10期67卷 3213-3225页

作者： Shuchang TANG Tao wang Dan LIU Tandong yao Shilong PIAO Sino-French Institute for Earth System Science College of Urban and Environmental SciencesPeking UniversityBeijing 100101China State Key Laboratory of Tibetan Plateau Earth System Resources and EnvironmentInstitute of Tibetan Plateau ResearchChinese Academy of SciencesBeijing 100101China

Tibetan Plateau(TP) is known as the “Third Pole” of the Earth. Any changes in land surface processes on the TP can have an unneglectable impact on regional and global climate. With the warming and wetting climate, the land surface of the TP saw a darkening trend featured by decreasing surface albedo over the past decades, primarily due to the melting of glaciers, snow,and greening vegetation. Recent studies have investigated the effects of the TP land surface darkening on the field of climate, but these assessments only address one aspect of the feedback loop. How do these darkening-induced climate changes affect the frozen ground and ecosystems on the TP? In this study, we investigated the impact of TP land surface darkening on regional frozen ground and ecosystems using the state-of-the-art land surface model ORCHIDEE-MICT. Our model results show that darkening-induced climate changes on the TP will lead to a reduction in the area of regional frozen ground by 1.1×10~4±0.019×10~4km~2, a deepening of the regional permafrost active layer by 0.06±0.0004 m, and a decrease in the maximum freezing depth of regional seasonal frozen ground by 0.06±0.0016 m compared to the scenario without TP land surface ***, the darkening-induced climate change on the TP will result in an increase in the regional leaf area index and an enhancement in the regional gross primary productivity, ultimately leading to an increase in regional terrestrial carbon stock by0.81±0.001 PgC. This study addresses the remaining piece of the puzzle in the feedback loop of TP land surface darkening, and improves our understanding of interactions across multiple spheres on the TP. The exacerbated regional permafrost degradation and increasing regional terrestrial carbon stock induced by TP land surface darkening should be considered in the development of national ecological security barrier.

关键词： Tibetan Plateau Albedo Land surface darkening Frozen ground Ecosystem