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Advances of machine learning in materials science: Ideas and techniques

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Frontiers of physics 2024年第1期19卷 155-194页

作者： Sue Sin Chong Yi Sheng ng Hui-Qiong wang Jin-Cheng Zheng Department of New Energy Science and Engineering Xiamen University MalaysiaSepang 43900Malaysia Engineering Research Center of Micro-nano Optoelectronic Materials and Devices Ministry of EducationFujian Key Laboratory of Semiconductor Materials and ApplicationsCI Center for OSEDand Department of PhysicsXiamen UniversityXiamen 361005China

In this big data era, the use of large dataset in conjunction with machine learning (ML) has been increasingly popular in both industry and academia. In recent times, the field of materials science is also undergoing a big data revolution, with large database and repositories appearing everywhere. Traditionally, materials science is a trial-and-error field, in both the computational and experimental departments. With the advent of machine learning-based techniques, there has been a paradigm shift: materials can now be screened quickly using ML models and even generated based on materials with similar properties;ML has also quietly infiltrated many sub-disciplinary under materials science. However, ML remains relatively new to the field and is expanding its wing quickly. There are a plethora of readily-available big data architectures and abundance of ML models and software;The call to integrate all these elements in a comprehensive research procedure is becoming an important direction of material science research. In this review, we attempt to provide an introduction and reference of ML to materials scientists, covering as much as possible the commonly used methods and applications, and discussing the future possibilities.

关键词： machine learning materials science

Modelling the water diversion of a sustainable cover system under humid climates

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第7期16卷 2429-2440页

作者： Haowen Guo Charles wang Wai ng Qi Zhang Chuanxiang Qu Liwen Hu Shenzhen Research Institute of Hong Kong University of Science and Technology Shenzhen518057China Department of Civil and Environmental Engineering The Hong Kong University of Science and TechnologyHong Kong SAR999077China CCCC Fourth Harbor Engineering Institute Co. LtdGuangzhou510230China

Extreme rainfall significantly threatens the safety of the landfill cover system,especially under humid *** study aims to provide design recommendations for a sustainable landfill cover system consisting of a low-permeability soil layer underlying a two-layer capillary barrier for humid ***,the numerical back-analysis was conducted for verification against a series of flume model ***,a parametric study was performed to investigate the effects of inclination angle,particle size and layer thickness on the lateral diversion length(DL)of the three-layer cover system under the 100-year return period rainfall of humid *** results show that the water lateral DL of the cover system can be greatly enhanced by increasing the inclination angle from 3to 18.Moreover,the bottom layer of the cover system with a coarser d10 was more susceptible to the impact of the heavy rainfall,while this can be alleviated by increasing the thickness of the bottom layer.A dimensionless number,defined as the ratio of thickness and d10 of the bottom layer,is proposed for designing lateral diversion of the three-layer cover system under humid *** preserve the maximum DL,it is suggested that the proposed dimensionless number should be larger than 95 and 110 for the design of rainfall events with 50-year and 100-year return periods for humid climates,respectively.

关键词： Unsaturated soil Recycling Construction waste Three-layer landfill cover Water infiltration

Low-rank matrix recovery with total generalized variation for defending adversarial examples

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Frontiers of Information Technology & Electronic Engineering 2024年第3期25卷 432-445页

作者： Wen LI Hengyou wang Lianzhi HUO Qiang HE Linlin CHEN Zhiquan HE Wing W.Y.ng School of Science Beijing University of Civil Engineering and ArchitectureBeijing 100044China School of Computer Science and Engineering South China University of TechnologyGuangzhou 510006China Aerospace Information Research Institute Chinese Academy of SciencesBeijing 100094China Guangdong Key Laboratory of Intelligent Information Processing Shenzhen 518060China Institute of Big Data Modeling and Technology Beijing University of Civil Engineering and ArchitectureBeijing 100044China

Low-rank matrix decomposition with first-order total variation(TV)regularization exhibits excellent performance in exploration of image *** advantage of its excellent performance in image denoising,we apply it to improve the robustness of deep neural ***,although TV regularization can improve the robustness of the model,it reduces the accuracy of normal samples due to its *** our work,we develop a new low-rank matrix recovery model,called LRTGV,which incorporates total generalized variation(TGV)regularization into the reweighted low-rank matrix recovery *** the proposed model,TGV is used to better reconstruct texture information without *** reweighted nuclear norm and Li-norm can enhance the global structure ***,the proposed LRTGV can destroy the structure of adversarial noise while re-enhancing the global structure and local texture of the *** solve the challenging optimal model issue,we propose an algorithm based on the alternating direction method of *** results show that the proposed algorithm has a certain defense capability against black-box attacks,and outperforms state-of-the-art low-rank matrix recovery methods in image restoration.

关键词： Total generalized variation Low-rank matrix Alternating direction method of multipliers Adversarial example

Inhibiting the phase transition of WO_(3)for highly stable aqueous electrochromic battery

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Journal of Energy Chemistry 2024年第8期95卷 86-95,I0003页

作者： Zhisheng Wu Zhendong Lian Ting Ding Jielei Li Jincheng Xu Jinxiao wang Liangxing Zhang Bo wang Shi Chen Peng Xiao Hua Xu Shuang-Peng wang Kar Wei ng Joint Key Laboratory of the Ministry of Education Institute of Applied Physics and Materials EngineeringUniversity of MacaoAvenida da UniversidadeMacao 999078China School of Applied Physics and Materials Wuyi UniversityJiangmen 529020GuangdongChina Guangdong-Hong Kong-Macao Joint Laboratory for Intelligent Micro-Nano Optoelectronic Technology School of Physics and Optoelectronic EngineeringFoshan UniversityFoshan 528225GuangdongChina Guangzhou New Vision Optoelectronic Technology Co. Ltd.Guangzhou 510530GuangdongChina

Aqueous electrochromic battery(ECB)has shown intense potential for achieving energy storage and saving *** tungsten oxide(WO_(3))is the most promising EC material for commercialization,the cycling stability of WO_(3)-based aqueous ECBs is currently unsatisfactory due to the repeated phase transition during the redox process and the corrosion by acidic ***,we present a titanium-tungsten oxide alloy(Ti-WO_(3))with controllable morphology and crystal phase synthesized by a facile hot injection method to overcome the *** contrast to conventional monoclinic WO_(3),the Ti-WO_(3)nanorods can stably maintain their cubic crystal phase during the redox reaction in an acidic electrolyte,thus leading to dramatically enhanced response speed and cycling stability,Specifically,when working in a well-matched hybrid Al^(3+)/Zn^(2+)aqueous electrolyte,our phasetransition-free cubic Ti-WO_(3)exhibits an ultra-high cycling stability(>20000 cycles),fast response speed(3,95 s/4,65 s for bleaching/coloring),as well as excellent discharge areal capacity of 214.5 mA h m^(-2),We further fabricate a fully complementa ry aqueous electrochromic device,for the first time,using a Ti-WO_(3)/Prussian blue device ***,the complementary ECB shows>10000 stable operation cycles,attesting to the feasibility of our Ti-WO_(3)for practical *** work validates the significance of inhibiting the phase transitions of WO_(3)during the electrochromic process for realizing highly cyclable aqueous ECB,which can possibly provide a generalized design guidance for other high-quality metallic oxides for electrochemical applications.

关键词： Aqueous electrochromic battery Ti-WO_(3) Phase transition Long-term stability

Modulation doping of p-type Cu_(12)Sb_(4)S_(13)toward improving thermoelectric performance

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Journal of Materials Science & Technology 2024年第4期171卷 71-79页

作者： Khak Ho Lim Mingquan Li Yu Zhang Yue Wu Qimin Zhou Qingyue wang Xuan Yang Pingwei Liu Wen-Jun wang Ka Wai Wong Ka Ming ng Yu Liu Andreu Cabot Institute of Zhejiang University-Quzhou Quzhou 324000China College of Chemical and Biological Engineering Zhejiang UniversityHangzhou 310007China School of Chemistry and Chemical Engineering Hefei University of TechnologyHefei 230009China Materials Research Institute The Pennsylvania State UniversityUniversity ParkPA 16802USA Ostia Technologies Limited United Kingdom Department of Chemical and Biological Engineering The Hong Kong University of Science and TechnologyClear Water BayHong KongChina ICREA Pg.Lluis Companys 23Barcelona 08010Spain Catalonia Energy Research Institute-IREC Sant Adria del BesosBarcelona 08930Spain

The commercial viability of thermoelectric(TE)devices relies heavily on two factors:cost reduction and efficiency *** this study,we first produce p-type Cu_(12)Sb_(4)S_(16-x)(x=0,3,4)using a low-temperature bottom-up approach and demonstrate Cu_(12)Sb_(4)S_(13)to show the best TE performance among the three tested ***,the TE energy conversion efficiency of Cu_(12)Sb_(4)S_(13)is further enhanced by optimizing its electronic band structure through the incorporation of small amounts of *** an optimal Te content of 5 mol%,more than a twofold increase in the TE figure of merit(zT)is *** gain insight into the mechanism of improvement on the transport properties of the mate-rial,we compare the interphase transport mechanism by incorporating nanodomains of different metals(Ag and Cu)into the Cu_(12)Sb_(4)S_(13)*** improved electrical conductivity obtained with Cu_(12)Sb_(4)S_(13)-Te nanocomposites is attributed to a charge flooding of the Cu_(12)Sb_(4)S_(13)*** contrast,excessive down-ward band-bending at the interphases of Ag/Cu metal-semiconductor drastically reduces the electrical ***,a weighted mobility(μw)analysis shows a dominant thermal activation of carri-ers in Cu_(12)Sb_(4)S_(13)-Te *** this material,a strong decrease in lattice thermal conductivity is also found,which is associated with a phonon-carrier scattering *** work shows the impor-tance of proper band-engineering in TE nanocomposites to decouple electrical and thermal transport to enhance TE performance,and the efficacy ofμw for electrical and thermal transport analysis.

关键词： Modulation doping Thermoelectric Interphase transport Charge flooding Phonon-carrier scattering

Casein kinase-2 inhibition promotes retinal ganglion cell survival after acute intraocular pressure elevation

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Neural Regeneration Research 2024年第5期19卷 1112-1118页

作者： Meng wang Shi-Qi Yao Yao Huang Jia-Jian Liang Yanxuan Xu Shaowan Chen Yuhang wang Tsz Kin ng Wai Kit Chu Qi Cui Ling-Ping Cen Joint Shantou International Eye Center of Shantou University and The Chinese University of Hong Kong ShantouGuangdong ProvinceChina Shantou University Medical College ShantouGuangdong ProvinceChina Beijing Tongren Eye Center Beijing Tongren HospitalCapital Medical UniversityBeijingChina Department of Ophthalmology and Visual Sciences The Chinese University of Hong KongHong Kong Special Administrative RegionChina

Intraocular pressure elevation can induce retinal ganglion cell death and is a clinically reversible risk factor for glaucoma,the leading cause of irreversible *** previously demonstrated that casein kinase-2 inhibition can promote retinal ganglion cell survival and axonal regeneration in rats after optic nerve *** investigate the underlying mechanism,in the current study we increased the intraocular pressure of adult rats to 75 mmHg for 2 hours and then administered a casein kinase-2 inhibitor(4,5,6,7-tetrabromo-2-azabenzimidazole or 2-dimethylamino-4,5,6,7-tetrabromo-1H-benzimidazole)by intravitreal *** found that intravitreal injection of 4,5,6,7-tetrabromo-2-azabenzimidazole or 2-dimethylamino-4,5,6,7-tetrabromo-1H-benzimidazole promoted retinal ganglion cell survival and reduced the number of infiltrating *** analysis showed that the mitogen activated protein kinase signaling pathway was involved in the response to intraocular pressure elevation but was not modulated by the casein kinase-2 ***,casein kinase-2 inhibition downregulated the expression of genes(Cck,Htrsa,Nef1,Htrlb,Prph,Chat,Slc18a3,Slc5a7,Scn1b,Crybb2,Tsga10ip,and Vstm21)involved in intraocular pressure *** data indicate that inhibition of casein kinase-2 can enhance retinal ganglion cell survival in rats after acute intraocular pressure elevation via macrophage inactivation.

关键词： casein kinase-2 glaucoma intraocular pressure elevation macrophages retinal ganglion cells

Indications of pro-inflammatory cytokines in laparoscopic and open liver resection for early-stage hepatocellular carcinoma

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Hepatobiliary & Pancreatic Diseases International 2024年第3期23卷 257-264页

作者： Kevin Tak-Pan ng Li Pang Jia-Qi wang Wong Hoi She Simon Hing-Yin Tsang Chung Mau Lo Kwan Man Tan To Cheung Department of Surgery HKU-SZH&School of Clinical MedicineLi Ka Shing Faculty of MedicineThe University of Hong KongHong KongChina State Key Laboratory of Liver Research The University of Hong KongHong KongChina

Background:Our clinical practice of laparoscopic liver resection(LLR)had achieved better short-term and long-term benefits for patients with hepatocellular carcinoma(HCC)over open liver resection(OLR),but the underlying mechanisms are not *** study was to find out whether systemic inflammation plays an important ***:A total of 103 patients with early-stage HCC under liver resection were enrolled(LLR group,n=53;OLR group,n=50).The expression of 9 inflammatory cytokines in patients at preoperation,postoperative day 1(POD1)and POD7 was quantified by Luminex Multiplex *** relationships of the cytokines and the postoperative outcomes were compared between LLR and ***:Seven of the circulating cytokines were found to be significantly upregulated on POD1 after LLR or OLR compared to their preoperative *** to OLR,the POD1 levels of granulocytemacrophage colony-stimulating factor(GM-CSF),interleukin-6(IL-6),IL-8,and monocyte chemoattractant protein-1(MCP-1)in the LLR group were significantly *** POD1 levels of these cytokines were significantly correlated with longer operative time and higher volume of blood loss during *** levels of these cytokines were positively associated with postoperative liver injury,and the length of hospital ***,a high level of IL-6 at POD1 was a risk factor for HCC recurrence and poor disease-free survival after liver ***:Significantly lower level of GM-CSF,IL-6,IL-8,and MCP-1 after liver resection represented a milder systemic inflammation which might be an important mechanism to offer better short-term and long-term outcomes in LLR over OLR.

关键词： Laparoscopic liver resection Open liver resection Hepatocellular carcinoma Postoperative cytokines Inflammatory responses

Theoretical and experimental investigations on single-atom catalysis:Pt1/FeOx for water-gas shift reaction Shan-Fei wang1,§,Yangyang Li2,3,§,Haiyan wang1,Jin-Xia Liang1(✉),Chun Zhu1

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Nano Research 2024年第9期17卷 8627-8637页

作者： Shan-Fei wang Yangyang Li Haiyan wang Jin-Xia Liang Chun Zhu Botao Qiao School of Chemistry and Chemical Engineering Guizhou UniversityGuiyang 550025China CAS Key Laboratory of Science and Technology on Applied Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China University of Chinese Academy of Sciences Beijing 100049China

Oxide-supported metal single-atom catalysts(SACs)have exhibited excellent catalytic performance for water-gas shift(WGS)***,we report the single-atom catalyst Pt1/FeOx exhibits excellent medium temperature catalytic performance for WGS reactions by the density functional theory(DFT)calculations and experimental *** calculations indicate that H_(2)O molecules are easily dissociated at oxygen vacancies,and the formed*OH and*O are adsorbed on Pt1 single atoms and the adjacent O atoms,*** studying four possible reaction mechanisms,it is found that the optimal WGS reaction pathway is proceeded along the carboxyl mechanism(pathway III),in which the formation of*COOH intermediates can promote the stability of Pt1/FeOx SAC and the easier occurrence of WGS *** energy barrier of the rate-determining step during the entire reaction cycle is only 1.16 eV,showing the high activity for the medium temperature WGS reaction on Pt1/FeOx SAC,which was verified by experimental ***,the calculated turnover frequencies(TOFs)of CO_(2)and H_(2)formation on Pt1/FeOx at 610 K(337℃)can reach up to 1.14×10^(-3)s^(-1)·site^(-1)through carboxyl *** this work,we further expand the application potential of Pt1/FeOx SAC in WGS reaction.

关键词： water-gas shift(WGS)reaction single-atom catalyst(SAC) density functional theory(DFT) thermocatalysis

Prevalence and risk factors of depression among patients with perianal fistulizing Crohn’s disease

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World Journal of Psychiatry 2024年第5期14卷 715-725页

作者： Jing Li Wing-Yi ng Li-Chao Qiao Fen Yuan Xing Lan Li-Bei Zhu Bo-Lin Yang Zhong-Qiu wang Department of Radiology Jiangsu Province Hospital of Chinese Medicine Affiliated Hospital of Nanjing University of Chinese MedicineNanjing 210029Jiangsu ProvinceChina Department of Acupuncture and Rehabilitation Jiangsu Province Hospital of Chinese Medicine Affiliated Hospital of Nanjing University of Chinese MedicineNanjing 210029Jiangsu ProvinceChina Department of Colorectal Surgery Jiangsu Province Hospital of Chinese Medicine Affiliated Hospital of Nanjing University of Chinese MedicineNanjing 210029Jiangsu ProvinceChina

BACKGROUND Psychological distress,especially depression,associated with perianal fistulizing Crohn’s disease(PFCD)is widespread and ***,there is a surprising paucity of studies to date that have sought to identify the prevalence and risk factors of depression associated with *** To estimate the prevalence of depressive symptoms and investigate the depression-related risk factors in patients with *** The study was conducted in the form of survey and clinical data collection via questionnaire and specialized medical *** symptoms,life quality,and fatigue severity of patients with PFCD were assessed by Patient Health Questionnaire-9,Inflammatory Bowel Disease Patient Quality of Life Questionnaire(IBDQ),and Inflammatory Bowel Disease(IBD)Fatigue Patient Self-assessment *** basic demographic information,overall disease features,perianal clinical information,and laboratory inflammation indicators were also *** regression analysis was ultimately used to ascertain the risk factors of depression associated with *** A total of 123 patients with PFCD were involved,and 56.91%were suffering from *** to multivariate logistic regression analysis,Perianal Disease Activity Index(PDAI)score[odds ratio(OR)=0.69,95%confidence interval(CI):0.50 to 0.95],IBDQ score(OR=0.93,95%CI:0.88 to 0.97),modified Van Assche index(OR=1.24,95%CI:1.01 to 1.53),and IBD Fatigue score(OR=1.72,95%CI:1.23 to 2.42)were independent risk factors of depression-related prevalence among patients with PFCD(Png perianal modified Van Assche index(βvalue=0.166,95%CI:0.02 to 0.31)and decreasing IBDQ score(βvalue=-0.116,95%CI:-0.14 to-0.09)were independently associated with the severity of depression(P<0.05).CONCLUSION Depressive symptoms in PFCD patients have significantly high *** score,modified Van Assche index,quality of life,and fatigue severity

关键词： Crohn’s disease Fistula Depression Inflammatory bowel diseases Risk factors