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Screening outstanding mechanical properties and low lattice thermal conductivity using global attention graph neural network

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Energy and AI 2023年第4期14卷 360-370页

作者： Joshua Ojih alejandro rodriguez Jianjun Hu Ming Hu Department of Mechanical Engineering University of South CarolinaSC 29208United States of America Department of Computer Science and Engineering University of South CarolinaSC 29208United States of America

Mechanical and thermal properties of materials are extremely important for various engineering and scientific fields such as energy conversion and energy ***,the characterization of these properties via high throughput screening at the quantum level,although highly accurate,is inefficient and very time-and *** contrast,prediction at the classical level is highly efficient but less *** deploy scalable global attention graph neural network for accurate prediction of mechanical properties which bridge the gap between the accuracy at the quantum level and efficiency at the classical *** 10,158 elastic constants as training data,we trained the models on 5 mechanical properties,namely bulk modulus,shear modulus,Young’s modulus,Poisson’s ratio,and *** the trained model,we predicted 775,947 data in search of materials with ultrahigh *** further verify the recommended ultrahigh hardness materials by high precision first principles calculations,and we finally identify 20 structures with extreme hardness close to diamond,the hardest material in *** those,two super hard materials are completely new and have not been reported in literature so *** further recommend potential materials from bulk modulus prediction to search low lattice thermal conductivity,and we verify the thermal conductivity of 338 structures with first *** results demonstrate that one can find materials with extreme mechanical properties recommended by graph neural network and low thermal conductivity material from bulk modulus prediction with minimal first principles calculations of the structures(only 0.04%)in the large-scale materials pool.

关键词： Graph neural network Machine learning Mechanical properties Ultrahigh hardness Lattice thermal conductivity DFT calculations Novel material discovery

Efficiently searching extreme mechanical properties via boundless objective-free exploration and minimal first-principles calculations

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npj Computational Materials 2022年第1期8卷 1336-1347页

作者： Joshua Ojih Mohammed Al-Fahdi alejandro David rodriguez Kamal Choudhary Ming Hu Department of Mechanical Engineering University of South CarolinaColumbiaSC29208USA Materials Science and Engineering Division National Institute of Standards and TechnologyGaithersburgMD20899USA

Despite the machine learning(ML)methods have been largely used recently,the predicted materials properties usually cannot exceed the range of original training *** deployed a boundless objective-free exploration approach to combine traditional ML and density functional theory(DFT)in searching extreme material *** combination not only improves the efficiency for screening large-scale materials with minimal DFT inquiry,but also yields properties beyond original training *** use Stein novelty to recommend outliers and then verify using *** data are then added into the training dataset for next round *** test the loop of training-recommendation-validation in mechanical property *** screening 85,707 crystal structures,we identify 21 ultrahigh hardness structures and 11 negative Poisson’s ratio *** algorithm is very promising for future materials discovery that can push materials properties to the limit with minimal DFT calculations on only~1%of the structures in the screening pool.

关键词： extreme properties minimal

Effects of maternal dietary omega-3 polyunsaturated fatty acids and methionine during late gestation on fetal growth,DNA methylation,and mRNA relative expression of genes associated with the inflammatory response,lipid metabolism and DNA methylation in placenta and offspring’s liver in sheep

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Journal of Animal Science and Biotechnology 2021年第2期12卷 611-625页

作者： Milca Rosa Velazquez Fernanda Batistel Juan Manuel Pinos rodriguez alejandro Enrique Relling Facultad de Medicina Veterinaria y Zootecnia Universidad Veracruzana91710 VeracruzMexico Department of Animal Science Ohio Agricultural Research and Development Center(OARDC)The Ohio State University114 Gerlaugh Hall1680 Madison AveWoosterOH 44691USA Department of Animal Dairy and Veterinary SciencesUtah State UniversityLoganUT 84322USA

Background:Omega-3 PUFA or methionine(Met)supply during gestation alters offspring ***,the effect of both nutrients on fetal development has not been *** objective was to determine the effects of supplementation of these two nutrients during late gestation on fetal growth,DNA methylation,and mRNA expression of genes associated with the inflammatory response,and DNA ***(n=5/treatment)were fed from day 100 to 145 of gestation one of the following treatments:1)basal diet(NS)without fatty acids(FS)or methionine(MS)supplementation;2)FS(10 g/kg Ca salts,source omega-3 PUFA);3)MS(1 g/kg rumen protected methionine);and 4)FS and MS(FS-MS).On day 145,ewes were euthanized,and data from dams and fetus was ***(cotyledon),fetal liver,and blood samples were ***:A treatments interaction on fetal liver weight,ewe body weight and body condition score(BCS)was observed;FS-MS were heavier(P<0.01)than FS and MS,and FS-MS ewes had a better(P=0.02)BCS than *** increased(P=0.03)ewe plasma glucose *** liver global DNA methylation increased(P<0.01)in FS and *** treatments modify the mRNA relative expression on some of the genes *** the fetal liver,FS increased(P=0.04)the mRNA relative expression of arachidonate-5-lipoxygenase-activatingprotein and tended to decrease(P=0.06)***,MS decreased(P=0.04)DNA-methyltransferase-1 and tended to decrease(P=0.08)free-fatty-acid-receptor-1 mRNA relative ***,FS-MS decreased mRNA relative expression of tumor-necrosis-factor-alpha(P=0.05),peroxisomeproliferator-activated-receptor-delta(P=0.03)and gamma(P=0.04),tended to decrease(P≤0.09)interleukin-6,fatty-acid-transport-protein-1,and delta-5-desaturase,and increased adenosylhomocysteinase(P=0.04)mRNA relative *** cotyledon,FS tended to decrease fatty acid binding protein 4(P=0.09)mRNA relative ***:Omega-3 PUFA and Met s

关键词： Fat supplementation Fetal programming Maternal nutrition Nutrients Rumen protected methionine

Extending JASAG with data processing techniques for speeding up agricultural simulation applications:A case study with Simugan

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Information Processing in Agriculture 2016年第4期3卷 235-243页

作者： Mathias Longo Mauricio Arroqui Juan rodriguez Claudio Machado Cristian Mateos alejandro Zunino ISISTAN–CONICET.Tandil(B7001BBO) Buenos AiresArgentina Consejo Nacional de Investigaciones Cientı´ficas y Te´cnicas(CONICET) Argentina Facultad de Ciencias Veterinarias–UNICEN.Tandil(B7001BBO) Buenos AiresArgentina Agencia Nacional de Promocio´n Cientı´fica y Tecnolo´gica(ANPCyT) Argentina

Resource-intensive agricultural simulation applications have increased the need for gridification tools–i.e.,software to transform and scale up the applications using Grid infrastructures–.Previous research has proposed JASAG,a generic gridification tool for agricultural applications,through which the performance of a whole-farm simulation application called Simugan improved ***,JASAG still lacks proper support for efficiently exploiting Grid storage resources,causing significant delays for assembling and summarizing the generated *** this application note,two different data processing techniques in the context of JASAG are presented to tackle this *** was again employed to validate the benefits of these *** using data processing techniques show that the execution time of Simugan was accelerated by a factor of up to 34.34.

关键词： Agricultural simulation applications Grid Computing Gridification JASAG Data processing Simugan

Gastrointestinal disorders associated with migraine: A comprehensive review

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World Journal of Gastroenterology 2016年第36期22卷 8149-8160页

作者： Carlos R Cámara-Lemarroy Rene rodriguez-Gutierrez Roberto Monreal-Robles alejandro Marfil-Rivera Servicio de Neurología Hospital Universitario "Dr. José E. González" Universidad Autónoma de Nuevo León Servicio de Endocrinología Hospital Universitario "Dr. José E. González" Universidad Autónoma de Nuevo León Servicio de Gastroenterología Hospital Universitario "Dr. José E. González" Universidad Autónoma de Nuevo León

Migraine is a recurrent and commonly disabling primary headache disorder that affects over 17% of women and 5%-8% of men. Migraine susceptibility is multifactorial with genetic, hormonal and environmental factors all playing an important role. The physiopathology of migraine is complex and still not fully understood. Many different neuropeptides, neurotransmitters and brain pathways have been implicated. In connection with the myriad mechanisms and pathways implicated in migraine, a variety of multisystemic comorbidities(e.g., cardiovascular, psychiatric and other neurological conditions) have been found to be closely associated with migraine. Recent reports demonstrate an increased frequency of gastrointestinal(GI) disorders in patients with migraine compared with the general population. Helicobacter pylori infection, irritable bowel syndrome, gastroparesis, hepatobiliary disorders, celiac disease and alterations in the microbiota have been linked to the occurrence of migraine. Several mechanisms involving the gut-brain axis, such as a chronic inflammatory response with inflammatory and vasoactive mediators passing to the circulatory system, intestinal microbiota modulation of the enteric immunological milieu and dysfunction of the autonomic and enteric nervous system, have been postulated to explain these associations. However, the precise mechanisms and pathways related to the gut-brain axis in migraine need to be fully elucidated. In this review, we survey the available literature linking migraine with GI disorders. We discuss the possible physiopathological mechanisms, and clinical implications as well as several future areas of interest for research.

关键词： Migraine Headache Microbiota Review Gastrointestinal diseases

Wheat genotypic variability in grain yield and carbon isotope discrimination under Mediterranean conditions assessed by spectral reflectance

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Journal of Integrative Plant Biology 2014年第5期56卷 470-479页

作者： Gustavo A. Lobos Iván Matus Alejandra rodriguez Sebastián Romero-Bravo José Luis Araus alejandro del Pozo Plant Breeding and Phenomic Center Faculty of Agricultural Sciences University of Talca CRI-Quilamapu Agricultural Research Institute Plant Physiology Department Faculty of Biology University of Barcelona

A collection of 368 advanced lines and cultivars of spring wheat（Triticum aestivum L.） from Chile, Uruguay, and CIMMYT（Centro Internacional de Mejoramiento de Maíz y Trigo）, with good agronomic characteristics were evaluated under the Mediterranean conditions of central Chile. Three different water regimes were assayed： severe water stress（SWS, rain fed）, mild water stress（MWS; one irrigation around booting）, and full irrigation（FI; four irrigations： at tillering,flag leaf appearance, heading, and middle grain filling）. Traits evaluated were grain yield（GY）, agronomical yield components,days from sowing to heading, carbon isotope discrimination（△^13C） in kernels, and canopy spectral reflectance. Correlation analyses were performed for 70 spectral reflectance indices（SRI） and the other traits evaluated in the three trials. GY and △^13C were the traits best correlated with SRI, particularly when these indices were measured during grain filling. However,only GY could be predicted using a single regression, with ResearchNormalized Difference Moisture Index（NDMI2： 2,200; 1,100）having the best fit to the data for the three trials. For △^13C, only individual regressions could be forecast under FI（r^2： 0.25–0.37）and MWS（r^2： 0.45–0.59） but not under SWS（r^2： 0.03–0.09）.NIR‐based SRI proved to be better predictors than those that combine visible and NIR wavelengths.

关键词： Breeding drought dry matter index normalized difference moisture index vegetative index water index

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

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npj Computational Materials 2023年第1期9卷 2155-2166页

作者： alejandro rodriguez Changpeng Lin Hongao Yang Mohammed Al-Fahdi Chen Shen Kamal Choudhary Yong Zhao Jianjun Hu Bingyang Cao Hongbin Zhang Ming Hu Department of Mechanical Engineering University of South CarolinaColumbiaSC 29208USA Theory and Simulation of Materials(THEOS) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland Key Laboratory for Thermal Science and Power Engineering of Ministry of Education Department of Engineering MechanicsTsinghua UniversityBeijing 100084China Institute of Materials Science Technical University of DarmstadtDarmstadt 64287Germany Materials Science and Engineering Division National Institute of Standards and TechnologyGaithersburgMD 20899USA Department of Computer Science and Engineering University of South CarolinaColumbiaSC 29208USA

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-materialbasis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottleneckwith the developed Elemental Spatial Density Neural Network Force Field, namely Elemental-SDNNFF. The effectiveness andprecision of our Elemental-SDNNFF approach are demonstrated on 11,866 full, half, and quaternary Heusler structures spanning 55elements in the periodic table by prediction of complete phonon properties. Self-improvement schemes including active learningand data augmentation techniques provide an abundant 9.4 million atomic data for training. Deep insight into predicted ultralowlattice thermal conductivity (<1 Wm^(−1) K^(−1)) of 774 Heusler structures is gained by p–d orbital hybridization analysis. Additionally, aclass of two-band charge-2 Weyl points, referred to as “double Weyl points”, are found in 68% and 87% of 1662 half and 1550quaternary Heuslers, respectively.

关键词： properties phonon spanning

HLA-DQ:Celiac disease vs inflammatory bowel disease

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World Journal of Gastroenterology 2018年第1期24卷 96-103页

作者： Marta Maia Bosca-Watts Miguel Minguez Dolores Planelles Samuel Navarro alejandro rodriguez Jesus Santiago Joan Tosca Francisco Mora Disease Department of the University Clinic Hospital of Valencia University of ValenciaValencia 46017Spain Histocompatibility Department of the Transfusion Center of the Valencian Community Valencia 46014Spain Pathology Department of the University Clinic Hospital of Valencia University of ValenciaValencia 46017Spain Digestive Disease Department of the Hospital Virgen del Castillo of Yecla Yecla 30510Spain Digestive Disease Department of the Hospital de Manises Valencia 46940Spain Digestive Disease Department of the University Clinic Hospital of Valencia University of ValenciaValencia 46017Spain

AIM To determine the genetic predisposition to celiacdisease(Ce D) in inflammatory bowel disease(IBD) patients by quantifying the frequency of Ce D-related human leucocyte antigen(HLA)(HLA-Ce D: HLA-DQ2 and-DQ8) in IBD patients globally, by type of IBD and gender, and by calculating the protective/risk contribution of these haplotypes in the development of the IBD *** We conducted a prospective study with IBD patients from our Unit. Clinical information was gathered and blood was tested for HLA-CeD. The control group was made up of unrelated Valencian organ ***1034 subjects were analyzed: 457 IBD [207 ulcerative coliti(UC) and 250 Crohn's disease(CD)] patients and 577 healthy controls. 39% of the controls and 34% of the patients had HLA-Ce D(P = 0.0852). HLA-DQ2 was less frequent in UC patients(P = 0.0287), and HLA-DQ8 in CD(P = 0.0217). In women with UC, the frequency of DQ2.5 cis(DQB1*02:01-DQA1*05:01) was reduced ≥ 50% [P = 0.0344; preventive fraction(PF) = 13%]. PFs(7%-14%) were obtained with all HLACe D haplotypes. HLA DQB1*02:02-DQA1*02:01(HLADQ2.2) was more frequent in CD patients with respect to controls(P = 0.001) and UC patients(etiological fraction = 15%).CONCLUSION HLA-CeD is not more frequent in IBD patients, with an even lower frequency of HLA-DQ2 and-DQ8 in UC and CD respectively. HLA-DQ2.5 confers protection from the development of UC, especially in women, and HLADQ8 does so for the appearance of CD. HLA-DQ2.2 is present in 34% of the CD patients and may constitute a genetic risk factor for CD development.

关键词： Genetic predisposition Celiac disease Inflammatory bowel disease Crohn's disease Human leucocyte antigen Ulcerative colitis

A System Identification-based Modeling Framework of Bidirectional DC-DC Converters for Power Grids

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Journal of Modern Power Systems and Clean Energy 2022年第3期10卷 788-799页

作者： Gabriel E.Mejia-Ruiz Mario R.A.Paternina Juan R.rodriguez R. Juan M.Ramirez alejandro Zamora-Mendez Guillermo Bolivar-O. Department of Electrical Engineering National Autonomous University of Mexico(UNAM)Mexico CityMexico Department of Electrical Engineering Center for Research and Advanced Studies(CINVESTAV)GuadalajaraMexico Electrical Engineering Faculty Michoacan University of Saint Nicholas of Hidalgo(UMSNH)MoreliaMexico Engineering Faculty Corporacion Universitaria Minuto de Dios-UNIMINUTOBelloColombia

This paper proposes a system identification framework based on eigensystem realization to accurately model power electronic *** proposed framework affords an energy-based optimal reduction method to precisely identify the dynamics of power electronic converters from simulated or actual raw data measured at the converter’s *** method does not require any prior knowledge of the topology or internal parameters of the converter to derive the system modal *** accuracy and feasibility of the proposed method are exhaustively evaluated via simulations and practical tests on a software-simulated and hardware-implemented dual active bridge(DAB)converter under steady-state and transient *** various comparisons with the Fourier series-based generalized average model,switching model,and experimental measurements,the proposed method attains a root mean square error(RMSE)of less than 1%with respect to the actual raw ***,the computational effort is reduced to 1/8.6 of the Fourier series-based model.

关键词： Dual active bridge eigensystem realization algorithm generalized average model power electronic converter identification