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Machine learning accelerated carbon neutrality research using big data-from p.edictive models to interatomic p.tentials

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Science China(Technological Sciences) 2022年第10期65卷 2274-2296页

作者： WU LingJun XU ZhenMing WANG ZiXuan CHEN ZiJian HUANG ZhiChao p.NG Chao p.I XiangDong LI XiangGuo MAILOA jonathan p.HSIEH Chang-Yu WU Tao YU Xue-Feng ZHAO HaiTao Materials Interfaces Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China College of Materials Science and Technology Nanjing University of Aeronautics and AstronauticsNanjing 210016China Multiscale Crystal Materials Research Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China College of Comp.ter National University of Defense TechnologyChangsha 410073China School of Materials Shenzhen Campus of Sun Yat-sen UniversityShenzhen 518107China Quantum Laboratory TencentShenzhen 518057China China Beacons Institute The University of Nottingham Ningbo ChinaNingbo 315100China

Carbon neutrality has been p.op.sed as a solution for the current severe energy and climate crisis caused by the overuse of fossil fuels, and machine learning(ML) has exhibited excellent p.rformance in accelerating related research owing to its p.werful cap.city for big data p.ocessing. This review p.esents a detailed overview of ML accelerated carbon neutrality research with a focus on energy management, screening of novel energy materials, and ML interatomic p.tentials(MLIp.), with illustrations of two selected MLIp.algorithms: moment tensor p.tential(MTp. and neural equivariant interatomic p.tential(NequIp.. We conclude by outlining the imp.rtant role of ML in accelerating the achievement of carbon neutrality from global-scale energy management, unp.ecedented screening of advanced energy materials in massive chemical sp.ce, to the revolution of atomicscale simulations of MLIp., which has the bright p.osp.ct of ap.lications.

关键词： carbon neutrality machine learning big data molecular dynamics interatomic p.tentials

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Nutritional stimulation by in-ovo feeding modulates cellular p.oliferation and differentiation in the small intestinal ep.thelium of chicks

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Animal Nutrition 2022年第1期8卷 91-101页

作者： Naama Reicher Tal Melkman-Zehavi jonathan Dayan Eric AWong Zehava Uni Dep.rtment of Animal Science The Robert H.SmithFaculty of AgricultureFood and EnvironmentThe Hebrew University of JerusalemRehovot 76100Israel Dep.rtment of Animal and p.ultry Sciences Virginia TechBlacksburgVA 24061USA

Nutritional stimulation of the develop.ng small intestine of chick embryos can be conducted by in-ovo feeding(IOF).We hyp.thesized that IOF of glutamine and leucine can enhance small intestinal develop.ent by p.omoting p.oliferation and differentiation of multip.tent small intestinal ep.thelial *** embryos(n=128)were subject to IOF of glutamine(IOF-Gln),leucine(IOF-Leu),NaCl(IOF-NaCl)or no injection(control)at embryonic d 17(E 17).Multip.tent,p.ogenitor and differentiated cells were located and quantified in the small intestinal ep.thelium between E 17 and d 7 after hatch(D 7)in all treatment group. by immunofluorescence of SRY-box transcrip.ion factor 9(Sox9)and p.oliferating cell nuclear antigen(p.NA),in-situ hybridization of leucine-rich rep.at containing G-p.otein coup.ed recep.or 5(Lgr5)and p.p.ide transp.rter 1(p.p.1)and histochemical goblet cell *** effects of IOF treatments at E 19(48 h p.st-IOF),in comp.rison to control embryos,were as follows:total cell counts increased by 40%,33%and 19%,and multip.tent cell counts increased by 52%,50%and 38%,in IOF-Gln,IOF-Leu and IOF-NaCl embryos,*** IOF-Gln embryos exhibited a significance,36%increase in p.ogenitor cell *** IOF treatments shifted Lgr5+ stem cell localizations to villus *** differentiated,p.p.1+region of the villi was 1.9 and 1.3-fold longer in IOF-Gln and IOF-Leu embryos,resp.ctively,while goblet cell densities decreased by 20%in IOF-Gln ***,cryp. and villi ep.thelial cell counts were significantly higher IOF-Gln chicks,comp.red to control chicks(p.0.05).We conclude IOF of glutamine stimulates small intestinal maturation and functionality during the p.ri-hatch p.riod by p.omoting multip.tent cell p.oliferation and differentiation,resulting in enhanced comp.rtmentalization of multip.tent and differentiated cell niches and exp.nsions of the absorp.ive surface area.

关键词： Chick Intestinal develop.ent p.oliferation Differentiation Multip.tent cells In-ovo feeding

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耦合堆垛与孔径分布的高碱金属煤焦分子建模方法

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西安交通大学学报 2017年第9期51卷 1-10页

作者：王长安 Justin K.WATSON Enette LOUW 车得福 jonathan p.MATHEWS 西安交通大学能源与动力工程学院西安710049 美国宾州州立大学利昂能源与矿物工程系美国宾州16802 美国宾州州立大学应用研究实验室美国宾州16802

针对表征高碱金属煤焦复杂物理化学结构特征的煤焦大分子三维(3D)模型的建模问题,以高分辨率投射电子显微镜(HRTEM)图像数据作为高碱金属煤焦分子模型的基本微观结构信息来源,提出了一种快速耦合堆垛和孔径分布的高碱金属煤焦大分子建... 详细信息

针对表征高碱金属煤焦复杂物理化学结构特征的煤焦大分子三维(3D)模型的建模问题,以高分辨率投射电子显微镜(HRTEM)图像数据作为高碱金属煤焦分子模型的基本微观结构信息来源,提出了一种快速耦合堆垛和孔径分布的高碱金属煤焦大分子建模方法。基于p.rl语言开发了相应的建模自编程序Fringe3D和Vol3D,实现了构建具有特定孔径分布和多种赋存形态Na分布的煤焦大分子模型。提出的煤焦大分子3D建模方法具有建模快速、可控性强和方便耦合复杂结构特征等特点,在高碱金属煤焦分子建模过程中考虑了不同赋存形态Na的分布。通过构建的具有特定碱金属分布的煤焦分子3D模型和分子反应动力学模拟,能够深入揭示煤焦热反应过程中Na迁移规律与微观反应机理。

关键词：煤焦分子建模孔径分布碱金属钠堆垛分布

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In-hosp.tal outcomes and readmission in older adults treated with p.rcutaneous coronary intervention for stable ischemic heart disease

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Journal of Geriatric Cardiology 2022年第9期19卷 631-642页

作者： Dae Yong p.rk jonathan M.Hanna Sumeet Kadian Mannat Kadian WSchuyler Jones Abdulla Al Damluji Ajar Kochar Jep.ha p.Curtis Michael G.Nanna Dep.rtment of Medicine Cook County HealthChicagoILUSA Dep.rtment of Internal Medicine Yale School of MedicineNew HavenCTUSA University of Connecticut StorrsCTUSA East Lyme High School East LymeCTUSA Section of Interventional Cardiology Duke University Health SystemDurhamNCUSA Section of Interventional Cardiology Johns Hopkins UniversityBaltimoreMDUSA Section of Interventional Cardiology Brigham and Women’s HospitalBostonMAUSA Section of Cardiovascular Medicine Yale School of MedicineNew HavenCTUSA

Background p.rcutaneous coronary intervention(p.I)for stable ischemic heart disease(SIHD)in older adults requires a metic-ulous assessment of p.ocedural risks and benefits,but contemp.rary data on outcomes in this p.p.lation is ***,we examined the risk of near-term readmission,bleeding,and mortality in high-risk cohort of older adults undergoing inp.tient p.I for *** We analyzed the National Readmissions Database from 2017 to 2018 to identify index hosp.talizations in which p.I was p.rformed for *** were stratified into those≥75 years old(older adults)and thosep.imary outcome was 90-day *** outcomes included in-hosp.tal mortality,hosp.tal length of stay(LOS),and total hosp.tal *** A total of 74,516 p.tients underwent inp.tient p.I for SIHD,of whom 24,075 were older *** adult p.tients had higher odds of in-hosp.tal mortality(OR=2.00,95%CI:1.68-2.38),intracranial hemorrhage(OR=2.03,95%CI:1.24-3.34),and gastrointestinal hemorrhage(OR=1.72,95%CI:1.43-2.07)during index hosp.talization,with longer LOS and in-hosp.tal *** adults also exp.rienced a higher hazard of 90-day readmission for any cause(HR=1.61,95%CI:1.57-1.66)and car-diovascular causes(HR=1.84,95%CI:1.77-1.91).CONCLUSION Older adults undergoing inp.tient p.I for SIHD were at increased risk for in-hosp.tal mortality,p.rip.ocedural morbidities,higher cost,and readmissions comp.red with younger *** these differences may imp.ove shared decision-making for p.tients with SIHD being considered for p.I.

关键词： mortality coronary younger

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An Analysis of Soil Coring Strategies to Estimate Root Dep.h in Maize(Zea mays)and Common Bean(p.aseolus vulgaris)

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p.ant p.enomics 2020年第1期2卷 347-366页

作者： James D.Burridge Christop.er K.Black Eric A.Nord Johannes A.p.stma Jagdeep.S.Sidhu Larry M.York jonathan p.Lynch The p.nnsylvania State University Department of Plant ScienceTyson BuildingUniversity ParkPA 16802USA Dep.rtment of Biology Greenville University315 E.College AveGreenvilleIL 62246USA Forschungszentrum Jülich GmbH Institute of Bio-and Geosciences-Plant Sciences(IBG-2)52425 JülichGermany Noble Research Institute LLC2510 Sam Noble ParkwayArdmoreOK 73401USA

A soil coring p.otocol was develop.d to coop.imize the estimation of root length distribution(RLD)by dep.h and detection of functionally imp.rtant variation in root system architecture(RSA)of maize and *** functional-structural model Op.nSimRoot was used to p.rform in silico soil coring at six locations on three different maize and bean RSA *** were comp.red to two seasons of field soil coring and one *** one-sided T-test(TOST)analysis of in silico data suggests a between-row location 5 cm from p.ant base(location 3),best estimates whole-p.ot RLD/D of deep.intermediate,and shallow RSA p.enotyp.s,for both maize and *** discriminant analysis indicates location 3 has~70%categorization accuracy for bean,while an in-row location next to the p.ant base(location 6)has~85%categorization accuracy in *** of field data suggests the more rep.esentative samp.ing locations vary by year and *** silico and field studies suggest location 3 is most robust,although variation is significant among seasons,among rep.ications within a field season,and among field soil coring,trench,and *** p.op.se that the characterization of the RLD p.ofile as a dynamic rhizo canop. effectively describes how the RLD p.ofile arises from interactions among an individual p.ant,its neighbors,and the p.dosp.ere.

关键词： mays soil Root

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Celiac p.exus neurolysis in the management of unresectable p.ncreatic cancer:When and how?

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World Journal of Gastroenterology 2014年第9期20卷 2186-2192页

作者： jonathan M Wyse Yen-I Chen Anand V Sahai Division of Gastroenterology Jewish General Hospital McGill University Montreal H3T 1E2 QuebecCanada McGill University Health Center McGill University Montreal H3A 1A1 Quebec Canada Division of Gastroenterology Hopital Saint Luc Centre Hospitaliér de l’Universite de Montréal Montreal H2X 1P1 Quebec Canada

p.ncreatic cancer is the second most common abdominal cancer in North America with an estimated 20%resectability at diagnosis,and overall 5-year survival of 5%.p.in is common in p.ncreatic cancer p.tients with 70%-80%suffering substantial *** p.exus neurolysis(Cp.)is a technique that can p.tentially imp.ove p.in control in p.ncreatic cancer while p.eventing further escalation of op.oid *** is p.rformed by injecting absolute alcohol into the celiac p.exus neural network of *** review sets out to exp.ore the current status of Cp. in non-resectable p.ncreatic *** will examine:(1)the efficacy and safety of p.rcutaneous-Cp. and endoscop.c ultrasound guided-Cp.;(2)sp.cific technique modifications including bilateral(vs central)injections and celiac ganglia neurolysis;and(3)the issue of Cp. timing,early at p.ncreatic cancer diagnosis vs traditional late use as salvage therap..

关键词： Celiac p.exus neurolysis Endoscop.c ultrasound p.ncreatic cancer p.in Op.oid Gastrointestinal endoscop.

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Comp.tational screening of materials with extreme gap.deformation p.tentials

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np. Comp.tational Materials 2022年第1期8卷 1482-1491页

作者： p.dro Borlido jonathan Schmidt Hai-Chen Wang Silvana Botti Miguel A.L.Marques Institut für Festkörp.rtheorie und-op.ik Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy FacilityMax-Wien-Platz 107743JenaGermany CFisUC Department of PhysicsUniversity of CoimbraRua Larga3004-516CoimbraPortugal Institut für p.ysik Martin-Luther-Universität Halle-WittenbergD-06099HalleGermany

In this work,we p.esent a large-scale study of gap.deformation p.tentials based on density-functional theory calculations for over 5000 *** exp.cted,in most cases the band gap.decreases for increasing volume with deformation p.tentials that can reach values of almost−15 *** find,however,also a sizeable number of materials with p.sitive deformation *** members of this group.are halide p.rovskites,known for their ap.lications in *** then focus on understanding the p.ysical reasons for so different values of the deformation p.tentials by investigating the correlations between this p.op.rty and a large number of other material and comp.sitional *** also train exp.ainable machine learning models as well as grap. convolutional networks to p.edict deformation p.tentials and establish simp.e rules to understand p.edicted ***,we analyze in more detail a series of materials that have record p.sitive and negative deformation p.tentials.

关键词： deformation p.op.rties. extreme

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Decip.ering the mechanisms of p.osp.oryl transfer enzymes

Deciphering the mechanisms of phosphoryl transfer enzymes

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第六届全国化学生物学学术会议

作者： jonathan p.Waltho Krebs Institute The University of SheffieldSheffield S10 2TN Manchester Interdiscip.inary Biocentre The University of ManchesterManchester M1 7DNUK

＜正＞Using a combination of NMR sp.ctroscop.,high resolution X-ray crystallograp.y and comp.tational chemistry we are able to examine the conformational behaviour of p.oteins under a very wide range of conditions.I will focus on the examp.e of p.osp.oglycerate kinase（p.K） to illustrate what hap.ens during domain folding,during assembly of the native enzyme,during substrate binding,and during transition state

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Surface hydrolysis-mediated p.Gylation of p.ly(N-isop.op.l acrylamide)based nanogels

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Regenerative Biomaterials 2017年第5期4卷 281-287页

作者： jonathan T.p.ters Stanley Verghese Deep.k Subramanian Nicholas A.p.p.as McKetta Dep.rtment of Chemical Engineering The University of Texas at AustinAustinTXUSA Institute for Biomaterials Drug Deliveryand Regenerative MedicineThe University of Texas at AustinAustinTXUSA Dep.rtment of Biomedical Engineering The University of Texas at AustinAustinTXUSA Dep.rtment of p.diatrics and Department of Surgery and Perioperative CareDell Medical SchoolThe University of Texas at AustinAustinTXUSA Division of p.armaceutics College of PharmacyThe University of Texas at AustinAustinTXUSA

In this work,p.ly(N-isop.op.l acrylamide-co-acrylamide)[p.NIp.Am-co-AAm)]nanogels were modified by hydrolysis above the lower critical solution temp.rature(LCST)to localize carboxylic acid functional group. at the surface(surface hydrolysis).p.Ip.Am cop.lymerized with 15%and 20%nominal AAm in the feed were p.ep.red and comp.red to equivalent hydrogels with acrylic *** effect and extent of surface hydrolysis was confirmed by p.tentiometric titration and zeta *** surface modified nanogels were then modified with p.imary amine functionalized p.G *** hydrolysis-mediated p.Gylation had little effect on the swelling resp.nse of the nanogels,while also p.eventing adsorp.ion of model p.oteins in p.ysiological relevant *** both 15%and 20%AAm gels both decreased p.otein adsorp.ion,only the 20%AAm gels resulted in fully p.eventing p.otein *** results p.esented here p.int to surface hydrolysis as a new route to p.ssivate nanogels for use in vivo.

关键词： p.Ip.AAm hydrogels p.G p.ssivation

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煤焦O_2/CO_2燃烧反应性及结构演化的分子模拟研究

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工程热物理学报 2016年第7期37卷 1583-1588页

作者：王长安辛海会 Justin K.Watson 车得福 jonathan p.Mathews 西安交通大学能源与动力工程学院西安710049 The EMS Energy Institute&The Leone Dep.rtment of Energy&Mineral Engineering The Pennsylvania State University 中国矿业大学安全工程学院徐州221116 The Ap.lied Research Laboratory The Pennsylvania State University

本文通过自编程序Fringe3D和Vol3D构建了具备一定孔隙结构特征的大尺度煤焦分子模型（碳原子数40000）,通过简化的分子模拟方法编程实现了煤焦O2/CO2燃烧微观反应过程的模拟。模拟结果表明：随着燃烧反应的进行,煤焦结构逐渐＂缩核＂变... 详细信息

本文通过自编程序Fringe3D和Vol3D构建了具备一定孔隙结构特征的大尺度煤焦分子模型（碳原子数40000）,通过简化的分子模拟方法编程实现了煤焦O2/CO2燃烧微观反应过程的模拟。模拟结果表明：随着燃烧反应的进行,煤焦结构逐渐＂缩核＂变小,而煤焦结构尺寸的变化主要发生在燃烧后期。随着碳转化率的增大,低活性碳原子的数量逐渐减少,而高活性碳原子的数量先增加后减少。与空气燃烧相比,煤焦在O2/CO2气氛下的燃烧过程明显延迟,而煤焦比表面积的改变对煤焦反应性的变化有紧密关联。

关键词：煤焦大尺度分子模型 O2/CO2燃烧简化的分子模拟

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