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CEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment

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npj Computational Materials 2023年第1期9卷 2106-2117页

作者： Suvo Banik Debdas Dhabal Henry Chan sukriti manna Mathew Cherukara Valeria Molinero Subramanian K.R.S.Sankaranarayanan Center for Nanoscale Materials Argonne National LaboratoryLemontIL 60439USA Department of Mechanical and Industrial Engineering University of IllinoisChicagoIL 60607USA Department of Chemistry The University of UtahSalt Lake CityUT 84112USA Advanced Photon Source Argonne National LaboratoryLemontIL 60439USA

We introduce Crystal Edge Graph Attention Neural Network (CEGANN) workflow that uses graph attention-based architecture tolearn unique feature representations and perform classification of materials across multiple scales (from atomic to mesoscale) anddiverse classes ranging from metals, oxides, non-metals to hierarchical materials such as zeolites and semi-ordered *** can classify based on a global, structure-level representation such as space group and dimensionality (e.g., bulk, 2D,clusters, etc.). Using representative materials such as polycrystals and zeolites, we demonstrate its transferability in performing localatom-level classification tasks, such as grain boundary identification and other heterointerfaces. CEGANN classifies in (thermal)noisy dynamical environments as demonstrated for representative zeolite nucleation and growth from an amorphous ***, we use CEGANN to classify multicomponent systems with thermal noise and compositional diversity. Overall, our approachis material agnostic and allows for multiscale feature classification ranging from atomic-scale crystals to heterointerfaces tomicroscale grain boundaries.

关键词： Crystal classify zeolite

A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery

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npj Computational Materials 2023年第1期9卷 500-515页

作者： Suvo Banik Troy Loefller sukriti manna Henry Chan Srilok Srinivasan Pierre Darancet Alexander Hexemer Subramanian K.R.S.Sankaranarayanan Center for Nanoscale Materials Argonne National LaboratoryLemontIL 60439USA Department of Mechanical and Industrial Engineering University of IllinoisChicagoIL 60607USA Advanced Light Source(ALS)Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA

Material properties share an intrinsic relationship with their structural attributes,making inverse design approaches crucial for discovering new materials with desired *** Learning(RL)approaches are emerging as powerful inverse design tools,often functioning in discrete action *** constrains their application in materials design problems,which involve continuous search ***,we introduce an RL-based framework CASTING(Continuous Action Space Tree Search for inverse design),that employs a decision tree-based Monte Carlo Tree Search(MCTS)algorithm with continuous space adaptation through modified policies and *** representative examples like Silver(Ag)for metals,Carbon(C)for covalent systems,and multicomponent systems such as graphane,boron nitride,and complex correlated oxides,we showcase its accuracy,convergence speed,and scalability in materials discovery and ***,with the inverse design of super-hard Carbon phases,we demonstrate CASTING’s utility in discovering metastable phases tailored to user-defined target properties and preferences.

关键词： Action framework Tree

Comparative Studies on Synthesis and Characterization of Titania and Iron Oxide Doped Magnesia from Indian Salem Magnesite

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Journal of Materials Science and Chemical Engineering 2016年第7期4卷 67-76页

作者： sukriti manna Tamoghna Chakrabarti Department of Metallurgical and Material Engineering Jadavpur University Kolkata India Department of Mechanical Engineering Colorado School of Mines Golden CO USA Department of Materials Engineering Indian Institute of Science Bangalore India

Sintering, densification, and characterization of Salem Magnesite with Titania (TiO2) and Iron Oxide (Fe2O3) addition have been carried out in this work. Salem Magnesite samples with 2 wt.% TiO2 and Fe2O3 addition have been sintered in the temperature range of 1550?C - 1650?C. The sintered sample has been characterized in terms of physico-chemical properties like bulk density, apparent porosity, specific gravity and structural properties by X-ray diffraction and scanning electron microscope (SEM). Salem magnesite samples with 2 wt.% TiO2 and Fe2O3 addition have been densified to the specific gravity of 3.75 and 3.41 g/cc respectively after sintering at 1650?C and 2 h. The presence of Calcium Titanate (CaTiO3) phase at the grain boundary has been observed in the case of TiO2 addition. For Iron Oxide addition, precipitation of “Y” shaped magnesium ferrite spinel has been observed inside the grains. Finally, TiO2 addition in Salem Magnesite shows better densification compared to both as received Salem Magnesite and Salem Magnesite with Fe2O3 addition.

关键词： Sintering Additive Magnesite Densification

Multi-reward reinforcement learning based development of inter-atomic potential models for silica

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npj Computational Materials 2023年第1期9卷 1059-1071页

作者： Aditya Koneru Henry Chan sukriti manna Troy D.Loeffler Debdas Dhabal Andressa A.Bertolazzo Valeria Molinero Subramanian K.R.S.Sankaranarayanan Department of Mechanical and Industrial Engineering University of IllinoisChicagoIL 60607USA Center for Nanoscale Materials Argonne National LaboratoryLemontIL 60439USA Department of Chemistry The University of UtahSalt Lake CityUT 84112USA

Silica is an abundant and technologically attractive *** to the structural complexities of silica polymorphs coupled with subtle differences in Si–O bonding characteristics,the development of accurate models to predict the structure,energetics and properties of silica polymorphs remain *** models for silica range from computationally efficient Buckingham formalisms(BKS,CHIK,Soules)to reactive(ReaxFF)and more recent machine-learned potentials that are flexible but computationally ***,we introduce an improved formalism and parameterization of BKS model via a multireward reinforcement learning(RL)using an experimental training *** model concurrently captures the structure,energetics,density,equation of state,and elastic constants of quartz(equilibrium)as well as 20 other metastable silica *** also assess its ability in capturing amorphous properties and highlight the limitations of the BKS-type functional forms in simultaneously capturing crystal and amorphous *** demonstrate ways to improve model flexibility and introduce a flexible formalism,machine-learned ML-BKS,that outperforms existing empirical models and is on-par with the recently developed 50 to 100 times more expensive Gaussian approximation potential(GAP)in capturing the experimental structure and properties of silica polymorphs and amorphous silica.

关键词： amorphous potential attractive

Enhanced visible-light photocatalytic activity of samarium-doped zinc oxide nanostructures

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Journal of Rare Earths 2020年第1期38卷 29-38页

作者： sukriti Prakash Chand Vishal Singh Department of Physics National Institute of TechnologyKurukshetra 136119India Centre for Materials Science&Engineering National Institute of TechnologyHamirpur 177005India

In the present work,we have synthesized samarium doped zinc oxide nanostructures(Zn1-xSmxO;x=0.00,0.02,0.04 and 0.06) via chemical precipitation method and studied their structural,morphological,optical and photocatalytic properties.X-ray diffraction(XRD) patterns,PL and Raman spectra results indicate that the undoped and Sm-doped ZnO nanostructures are crystallized in a hexagonal wurtzite *** images show that the morphology of the sample changes from cubical to hexagonal nanostructures with increase in Sm3+doping *** EDX spectra confirm the incorporation of Sm3+ion in *** influence of Sm3+doping on the structure,morphology,absorption,emission and photocatalytic activity of ZnO nanostructures were investigated *** addition of Sm3+ion leads to a red shift in the optical energy band gap from 3.19 to 2.67 eV and hence,increases the visible light absorption *** presence of E2(H) and E1(LO) modes in microRaman spectra confirms the crystallinity and defects in the *** detailed photocatalytic experiments reveal that Sm-doped ZnO nanostructures show the maximum photodegradation efficiency for Methylene blue(MB) dye for x=0.04,i,e.,94.94%,under visible light *** photocatalytic efficiency improves by 6.98 times when ZnO is doped with rare earth metal ion(Sm3+) and is a potential candidate for practical *** investigation demonstrates that as-synthesized nano-sized photocatalysts act as an efficient photocatalyst for the degradation of MB dye.

关键词： Photocatalysis Sm-doped ZnO FESEM Micro-Raman UV-Visible spectroscopy Rare earths

Unveiling the effect of estrogen receptors in alcoholic liver disease:A novel outlook

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Liver Research 2023年第4期7卷 333-341页

作者： sukriti Baweja Ashmit Mittal Swati Thangariyal P.Debishree Subudhi Shivani Gautam Rashmi Kaul Department of Molecular and Cellular Medicine Institute of Liver and Biliary SciencesNew DelhiIndia Department of Biochemistry and Microbiology Oklahoma State University Center for Health SciencesTulsaOKUSA

Alcoholic liver disease(ALD)has a multifaceted development,progressing from alcoholic steatosis to alcoholic hepatitis and ultimately to alcoholic cirrhosis,irreversible liver damage that can even result in hepatocellular *** prevalence of ALD is increasing globally,particularly among middle-aged ***-based studies have revealed that ALD affects more men;however,disease progression differs between men and *** this,the molecular understanding of alcohol-induced liver injury among genders and its association with changes in sex hormone metabolism,particularly with estrogen and estrogen receptors(ERs)in ALD,remains *** review focuses on experimental and human studies describing alcohol and its association with estrogen metabolism and signaling via *** alcohol consumption affects the immune response,and whether estrogen has any contributory effect remains inadequately *** review also discusses various therapeutic approaches currently in use and future approaches that can affect the response or progression via estrogen *** role of gender on alcohol consumption and its association with steroid hormones must be elucidated for a better understanding of the pathogenesis of ALD,the development of effective therapeutic approaches,and better disease management in both men and women,as ALD remains a major public health concern.

关键词： Alcoholic liver disease(ALD) Estrogen Estrogen receptors(ERs) Inflammation Immune response Therapeutic target

Convertibility in Multi-Goal and Multi-Objective Optimization

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American Journal of Operations Research 2022年第1期12卷 11-17页

作者： sukriti Gangwar Chandra Sen Verily Life Sciences San Francisco USA Department of Agricultural Economics Institute of Agricultural Sciences Banaras Hindu University Varanasi India

Multi-goal and multi-objective optimizations are similar techniques to achieve multiple conflicting goals/objectives simultaneously. There are several techniques for solving multi-goal and multi-objective optimization problems. The present study proposed the possibility of convertibility in solving multi-goal and multi-objective optimization problems.

关键词： Multi-Goal Optimization Multi-Objective Optimization Individual Optimization

CEACAM-1 Induced CSF3-receptor Downregulation in Bone Marrow Associated With Refractory Neutropenia in Advanced Cirrhosis

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Journal of Clinical and Translational Hepatology 2022年第1期10卷 53-62页

作者： Chhagan Bihari sukriti Baweja Seggere Murlaikrishna Shasthry Deepika Lal Preeti Negi Swati Thangariyal Dinesh Mani Tripathi Shiv Kumar Sarin Department of Pathology and Hematology Institute of Liver and Biliary SciencesD1Vasant KunjNew DelhiIndia Department of Molecular and Cellular Medicine Institute of Liver and Biliary SciencesD1Vasant KunjNew DelhiIndia Department of Hepatology Institute of Liver and Biliary SciencesD1Vasant KunjNew DelhiIndia

Background and Aims:Cirrhosis patients exhibit cyto-penia,and,at times refractory neutropenia to granulocyte colony-stimulating factor(G-CSF),which acts through the CSF3-receptor(CSF3R),and changes in CSF3R can affect the *** conducted this study to assess the CSF3R status and its relevance in cirrhotic ***:Cirrhotic patients(n=127)and controls(n=26)with clini-cally indicated bone marrow(BM)examination were *** assessment was done by qRT-PCR and immunohis-tochemistry(IHC)for *** G-CSF,CSF3R,and carcinoembryonic antigen cell adhesion molecule-1(CEACAM1)were *** hematopoietic precursor cells and their alterations were examined by flow *** findings were validated in liver cirrhosis patients who received G-CSF for severe ***:The mean age was 48.6±13.4 years,and 80.3%were *** CSF3R reduction was noted with the advance-ment of cirrhosis,and confirmed by qRT-PCR and IHC in ***3R decline was related to decreased hematopoietic stem cells(HSCs)and downregulation of CSF3R in the re-maining *** confirmed that CEACAM1 led to CSF3R downregulation in BM cells by possible lysosomal *** low peripheral blood-(PB)-CSF3R also predisposed development of infections on *** CSF3R was also associated with nonresponse to exogenous G-CSF treatment of ***-sions:Advanced liver cirrhosis was associated with low CSF3R and high CEACAM1 levels in the BM and circula-tion,making patients prone to infection and inadequate response to exogenous G-CSF.

关键词： Liver cirrhosis Child-Turcott-Pugh score Bone marrow Granulocyte colony stimulating factor CSF3R CEACAM-1 Hematopoietic stem cells Neutropenia

前列腺周围脂肪测量对前列腺临床显著癌预测价值的研究

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前列腺周围脂肪测量对前列腺临床显著癌预测价值的研究

作者： sukriti Shrestha 昆明医科大学

学位级别：硕士

[背景]尽管流行病学的研究显示摄入高饱和脂肪会增加晚期前列腺癌的风险,但队列研究的结果尚不一致;在有关前列腺周围脂肪与前列腺临床显著癌(clinically significant prostate cancer,CSPCa)的研究中,结果也存在不一致性,因此尚待更多... 详细信息

[背景]尽管流行病学的研究显示摄入高饱和脂肪会增加晚期前列腺癌的风险,但队列研究的结果尚不一致;在有关前列腺周围脂肪与前列腺临床显著癌(clinically significant prostate cancer,CSPCa)的研究中,结果也存在不一致性,因此尚待更多的研究进一步验证。[目的]探讨前列腺周围脂肪的厚度(PPFT)和面积(PPFA)与Gleason评分的相关性,及其预测CSPCa的价值。[资料和方法]本研究拟收集来我院病理诊断为CSPCa患者。在T2WI的正中矢状位测量皮下脂肪厚度(SCFT)和前列腺周围脂肪的厚度(PPFT),在T2WI轴位股骨头和股骨大转子水平测量前列腺周围脂肪面积(PPFA)。用Spearman分析SCFT、PPFT、PPFA与Gleason评分之间的相关性。用多因素logistic回归分析SCFT、PPFT、PPFA对CSPCa)的预测价值。[结果]本研究共收集198例病理确诊的前列腺癌(Prostate cancer,PCa)患者,平均年龄72.65±7.5岁,CSPCa患者175例(GS≥7),Gleason评分为6的PC患者23例;SCFT、PPFT、PPFA 平均值分别为 19.09±8.67 mm(2.5-47.2)、10.44±3.16mm(2.5-22)、12.9±***(4.3-46.2).Gleason 评分与 PPFT 和 PPFA 显著相关(rs=0.240,P=0.001)(rs=0.287,P=0.001,而与 SCFT没有相关性(rs=-0.013,P=0.855)。多因素logistic回归分析显示,PPAT和PPFA是CSPCa的独立预测因素(分别为P=0.054和P=0.031)。PPFT 每增加 1mm,CSPCa 的发生率增加 17.9%(OR 1.179;95%CI,1.393-0.997),PPFA 每增加1cm2,CSPCa 的发生率增加 16.8%(OR,1.168;95%CI,1.34-1.014)。[结论]前列腺PPFA、PPFT与Gleason评分显著正相关,是PCa的危险因素和预测因子,随着PPFA、PPFT增加,CSPCa发生率增高。

关键词：前列腺癌磁共振成像前列腺周围脂肪 Gleason评分