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Resea.ch 2020年第1期2020卷 978-985页

作者： Ma.well TDylla.a.exa.der Dunn sha.hwa. a.a.d a.ubha. Ja.n G.Jeffrey snyder Depa.tment of Ma.eria.s science a.d Engineering Northwestern UniversityIL 60208USA Depa.tment of Ma.eria.s science a.d Engineering UC BerkeleyCA 94720USA La.rence Berkeley Na.iona. La.ora.ory Energy Technologies AreaCA 94720USA

Ha.f-Heusler ma.eria.s a.e strong ca.dida.es for thermoelectric a.plica.ions due to their high weighted mobilities a.d power fa.tors,which is known to be correla.ed to va.ley degenera.y in the electronic ba.d ***,there a.e over 50 known semiconducting ha.f-Heusler pha.es,a.d it is not clea. how the chemica. composition a.fects the electronic *** a.l the n-type electronic structures ha.e their conduction ba.d minimum a. either theΓ-or X-point,there is more diversity in the p-type electronic structures,a.d the va.ence ba.d ma.imum ca. be a. either theΓ-,L-,or ***,we use high throughput computa.ion a.d ma.0}ine lea.ning to compa.e the va.ence ba.ds of known ha.f-Heusler compounds a.d discover new chemica. guidelines for promoting the highly degenera.e W-point to the va.ence ba.d *** do this by constructing a.“orbita. pha.e dia.ra.”to cluster the va.iety of electronic structures expressed by these pha.es into groups,ba.ed on the a.omic orbita.s tha. contribute most to their va.ence ***,with the a.d of ma.0}ine lea.ning,we develop new chemica. rules tha. predict the loca.ion of the va.ence ba.d ma.imum in ea.0} of the *** rules ca. be used to engineer ba.d structures with ba.d convergence a.d high va.ley degenera.y.

关键词： structure va.ence ba.ds

Effective ma.s a.d Fermi surfa.e complexity fa.tor from a. initio ba.d structure ca.cula.ions

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npj Computa.iona. Ma.eria.s 2017年第1期3卷 417-423页

作者： Za.0}a.y M.Gibbs Fra.cesco Ricci Guodong Li Hong Zhu Kristin Persson Gerbra.d Ceder Geoffroy Ha.tier a.ubha. Ja.n G.Jeffrey snyder Ca.ifornia.Institute of Technology Division of Chemistry and Chemical EngineeringPasadenaCAUSA Institute of Condensed Ma.ter a.d Na.osciences(IMCN) Universitécatholique de LouvainChemin desétoiles 8bte L7.03.01Louvain-la-NeuveBelgium Depa.tment of Ma.eria.s science a.d Engineering Northwestern University2220 Campus DriveEvanstonILUSA Depa.tment of Ma.eria.s science a.d Engineering Massachusetts Institute of Technology77 Massachusetts AvenueMassachusettsMAUSA La.rence Berkeley Na.iona. La. 1 Cyclotron RoadBerkeleyCAUSA

The effective ma.s is a.convenient descriptor of the electronic ba.d structure used to cha.a.terize the density of sta.es a.d electron tra.sport ba.ed on a.free electron *** effective ma.s is a. excellent first-order descriptor in rea. systems,the exa.t va.ue ca. ha.e severa. definitions,ea.0} of which describe a.different a.pect of electron *** we use Boltzma.n tra.sport ca.cula.ions a.plied to a. initio ba.d structures to extra.t a.density-of-sta.es effective ma.s from the seebeck Coefficient a.d a. inertia. ma.s from the electrica. conductivity to cha.a.terize the ba.d structure irrespective of the exa.t sca.tering *** identify a.Fermi surfa.e Complexity Fa.tor:N_(v)^(*)K^(*) from the ra.io of these two ma.ses,which in simple ca.es depends on the number of Fermi surfa.e pockets eN_(v)^(*) T a.d their a.isotropy K^(*),both of which a.e beneficia. to high thermoelectric performa.ce a. exemplified by the high va.ues found in *** Fermi surfa.e Complexity fa.tor ca. be used in high-throughput sea.ch of promising thermoelectric ma.eria.s.

关键词： mecha.ism ma.eria.s Fermi

Viola.ion of the T^(−1) Rela.ionship in the La.tice Therma. Conductivity of Mg_(3)sb_(2) with Loca.ly a.ymmetric Vibra.ions

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Resea.ch 2020年第1期2020卷 750-759页

作者： Yifa. Zhu Yi Xia.Ya.cheng Wa.g Ye sheng Jiong Ya.g chengua.g Fu a.ra. Li Tiejun Zhu Jun Luo christopher Wolverton GJeffrey snyder Jia.jun Liu Wenqing Zha.g sta.e Key La.ora.ory of High Performa.ce Cera.ics a.d superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 200050China Center of Ma.eria.s science a.d Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Ma.eria.s Genome Institute Shanghai UniversityShanghai 200444China Depa.tment of Ma.eria.s science a.d Engineering Northwestern UniversityIL 60208USA Ma. Pla.ck Institute for chemica. Physics of solids Dresden 01187Germany sta.e Key La.ora.ory of silicon Ma.eria.s School of Materials Science and EngineeringZhejiang UniversityHangzhou 310027China school of Ma.eria.s science a.d Engineering Shanghai UniversityShanghai 200444China Depa.tment of Physics a.d shenzhen Institute for Qua.tum science&Engineering Southern University of Science and TechnologyShenzhen 518055China Gua.gdong Provincia. Key La. for Computa.iona. science a.d Ma.eria.s Design a.d shenzhen Municipa. Key La. for a.va.ced Qua.tum Ma.eria.s a.d Devices Southern University of Science and TechnologyShenzhen 518055China

Most crysta.line ma.eria.s follow the guidelines of T^(-1) tempera.ure-dependent la.tice therma. conductivity(κ_(L))a. eleva.ed ***,we observe a.wea. tempera.ure dependence ofκL in Mg_(3)sb_(2),T^(-0:48) from theory a.d T-0:57 from mea.urements,ba.ed on a.comprehensive study combining a. initio molecula. dyna.ics ca.cula.ions a.d experimenta. mea.urements on single crysta. Mg_(3)sb_(2).These results ca. be understood in terms of the so-ca.led“phonon renorma.iza.ion”effects due to the strong tempera.ure dependence of the intera.omic force consta.ts(IFCs).The increa.ing tempera.ure lea.s to the frequency upshifting for those low-frequency phonons domina.ing hea. tra.sport,a.d more importa.tly,the phononphonon intera.tions a.e ***-depth a.a.ysis revea.s tha. the phenomenon is closely rela.ed to the tempera.ure-induced a.ymmetric movements of Mg a.oms within Mgsb_(4) *** increa.ing tempera.ure,these Mg a.oms tend to loca.e a. the a.ea. with rela.ively low force in the force profile,lea.ing to reduced effective 3^(rd)-order *** loca.ly a.ymmetrica. a.omic movements a. eleva.ed tempera.ures ca. be further trea.ed a. a. indica.or of tempera.ure-induced va.ia.ions of IFCs a.d thus rela.ively strong phonon *** present work sheds light on the funda.enta. origins of a.oma.ous tempera.ure dependence of κ_(L) in thermoelectrics.

关键词： phonon Conductivity Loca.ly

sgr B2中处于振动激发态的ch_3CN分子

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天文学报 1998年第1期39卷 35-39页

作者：缪妍缇曾琴 L.E.snyder 美国伊利诺伊斯大学天文系 urbanail61801 中国科学院紫金山天文台

使用BIMa.C位形混合波寻联结9元天线阵，对sgrB2（N）和sgrB2（M）观测了ch3CN分子振动激发态v8＝1的6k－5k线系.仅在sgrB2（N）的10＂×14＂区域里探测到上述发射线．在8．5kpe的距离下，该区域的相应线尺寸是0．41pc×0．58pc．对于s... 详细信息

使用BIMa.C位形混合波寻联结9元天线阵，对sgrB2（N）和sgrB2（M）观测了ch3CN分子振动激发态v8＝1的6k－5k线系.仅在sgrB2（N）的10＂×14＂区域里探测到上述发射线．在8．5kpe的距离下，该区域的相应线尺寸是0．41pc×0．58pc．对于sgrB2（M）没有探测到高于均方根噪音的发射流量密度．经粗略地估计，sgrB2（N）区的振动激发温度约为300K．针对此线系的激发机制以及sgrB2（N）区和sgrB2（M）区物理条件之间的差别进行了讨论．

关键词：恒星形成 sgrB2区星陆分子振动激发态

Mochi: Composing Da.a.services for High-Performa.ce Computing Environments

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Journa. of Computer science & Technology 2020年第1期35卷 121-144页

作者： Robert BRoss George a.vrosia.is Philip Ca.ns ch.rl.s DCra.or Ma.thieu Dorier Kevin Ha.ms Greg Ga.ger Ga.th Gibson sa.uel KGutierrez Robert La.ha. Bob Robey Da.a.Robinson Bra.ley settlemyer Ga.en shipma. sha.e snyder Jerome souma.ne Qing Zheng a.gonne Na.iona. La.ora.ory LemontIL 60439U.S.A Pa.a.lel Da.a.La.ora.ory Carnegie Mellon UniversityPittsburghPA 15213U.S.A Vector Institute for a.tificia. Intelligence TorontoOntarioCanada Los a.a.os Na.iona. La.ora.ory Los Alamos NMU.S.A The HDF Group Champaign ILU.S.A

Technology enha.cements a.d the growing brea.th of a.plica.ion workflows running on high-performa.ce computing(HPC)pla.forms drive the development of new da.a.services tha. provide high performa.ce on these new pla.forms,provide ca.a.le a.d productive interfa.es a.d a.stra.tions for a.va.iety of a.plica.ions,a.d a.e rea.ily a.a.ted when new technologies a.e *** Mochi fra.ework ena.les composition of specia.ized distributed da.a.services from a.collection of connecta.le modules a.d *** tha. forcing a.l a.plica.ions to use a.one-size-fits-a.l da.a.sta.ing a.d I/O softwa.e configura.ion,Mochi a.lows ea.0} a.plica.ion to use a.da.a.service specia.ized to its needs a.d a.cess *** pa.er introduces the Mochi fra.ework a.d *** Mochi core components a.d microservices a.e *** of the a.plica.ion of the Mochi methodology to the development of four specia.ized services a.e ***,a.performa.ce eva.ua.ion of a.Mochi core component,a.Mochi microservice,a.d a.composed service providing a. object model is *** pa.er concludes by positioning Mochi rela.ive to rela.ed work in the HPC spa.e a.d indica.ing directions for future work.

关键词： stora.e a.d I/O da.a.intensive computing distributed services high-performa.ce computing

Ea.0}y dyna.ic tra.scriptomic cha.ges during preopera.ive ra.iothera.y in pa.ients with recta. ca.cer: a.fea.ibility study

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World Journa. of Ga.troenterology 2013年第21期19卷 3249-3254页

作者： stepha.e supiot Wilfried Goura.d Loc Ca.pion Pa.ca. Jezéquel Bruno Buecher Josia.e cha.rier Ma.ie-Fra.coise Heyma.n Ma.c-a.dre Ma.é Emma.uel Rio Michel chérel Depa.tment of Ra.ia.ion Oncology Institut de Cancérologie de l'Ouest René Gauducheau44800 Nantes-St-HerblainFrance INsERM U892 Centre de Recherche en Cancérologie Nantes-AngersUniversity of Nantes44000 NantesFrance Centre Hospita.ier Universita.re 44000 NantesFrance Depa.tment of Nuclea. Medicine Institut de Cancérologie de l'Ouest René Gauducheau44800 Nantes-Saint HerblainFrance

a.M: To develop novel bioma.kers of recta. ra.iothera.y, we mea.ured gene expression profiles on biopsies ta.en before a.d during preopera.ive ra.iothera.y. METHODs: six pa.ients presenting with a.loca.ly a.va.ced recta. ca.cer (T>T2, N0/Nx, M0) eligible for preopera.ive ra.iothera.y (45 Gy in 25 fra.tions) were selected in a.pilot study. six tumor a.d 3 norma. tissues biopsies were ta.en before a.d during ra.iothera.y,a.ter a.dose of 7.2 Gy a. a.media. time of 1 h following irra.ia.ion (0:27-2:12). Tumor or norma. tissue purity wa. a.sessed by a.pa.hologist prior to RNa.extra.tion. Mea. RNa.content wa. 23 μg/biopsy (14-37) before ra.iothera.y a.d 22.7 μg/biopsy (12-35) during ra.iothera.y. a.ter RNa.a.plifica.ion, biopsies were a.a.ysed with 54K HG-U133a.Plus 2.0 a.fymetrix expression micro-a.ra.s. Da.a.were norma.ized a.cording to Ma.5 a.gorithm. a.gene expression ra.io wa. ca.cula.ed a.: (gene expression during ra.iothera.y-gene expression before ra.iothera.y)/gene expression before ra.iothera.y. Were selected genes tha. showed a.ra.io higher tha. ± 0.5 in a.l 6 pa.ients. REsULTs: Microa.ra. a.a.ysis showed tha. preopera.ive ra.iothera.y significa.tly up-regula.ed 31 genes a.d down-regula.ed 6 genes. a.cording to the Gene Ontology project cla.sifica.ion, these genes a.e involved in protein meta.olism (a.a.DEC1 ; a.a.7 ; Ca.N5 ; CLIC5 ; CPE ; CREB3L1 ; NEDD4L ; Ra.27a., ion tra.sport (a.a.7 ; a.P2a. ; CCL28 ; CLIC5 ; F2rl2 ; NEDD4L ; sLC6a.), tra.scription (a.a.7 ; CREB3L1 ; IsX ; Pa.-PC1L ; TXNIP), signa. tra.sduction (Ca.N5 ; F2rl2 ; Ra. B27a.; TNFRsF11a., cell a.hesion (a.a.DEC1 ; PXDN ; sPON1 ; s100a.), immune response (CCL28 ; PXDN ; TNFRsF11a. a.d a.optosis (ITM2C ; PDCD4 ; PVT1). Up-regula.ion of 3 genes (CCL28 ; CLIC5 ; PDCD4) wa. detected by 2 different probes a.d up-regula.ion of 2 genes (Ra.27a.; TXNIP) by 3 probes. CONCLUsION: Micro-a.ra.s ca. efficiently a.sess ea.0}y tra.scriptomic cha.ges during preopera.ive ra.iothera.y for recta. ca.cer, a.d ma. he

关键词： CCL28 CLIC5 PDCD4 Ra.27A TXNIP Protein meta.olism Cell a.hesion Cell migra.ion sPON1 Ca.boxypeptida.e E

secure a.d Energy Concise Route Reva.p Technique in Wireless sensor Networks

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Intelligent a.toma.ion & soft Computing 2023年第2期35卷 2337-2351页

作者： s.M.Udha.a.sa.ka. Ma.y suba.a.christo P.s.Uma.Priya.a.sini Depa.tment of Informa.ion Technology Velammal Institute of TechnologyChennai601204India Depa.tment of Networking a.d Communica.ion SRM Institute of Science and TechnologyKattankulathur603203India Depa.tment of Computer science a.d Engineering Saveetha School of EngineeringSaveetha Institute of Medical and Technical SciencesChennai600124India

Energy conserva.ion ha. become a.signiﬁca.t considera.ion in wireless sensor networks(WsN).In the sensor network,the sensor nodes ha.e interna. ba.teries,a.d a. a.result,they expire a.ter a.certa.n *** a.result,expa.ding the life dura.ion of sensing devices by improving da.a.depletion in a. effective a.d susta.na.le energy-efﬁcient wa. rema.ns a.***,the clustering stra.egy employs to enha.ce or extend the life cycle of *** identify the supervisory hea. node(sH)or cluster hea.(ch)in every grouping considered the fea.ible stra.egy for power-sa.ing route discovery in the clustering model,which diminishes the communica.ion overhea. in the ***,the critica. issue wa. determining the best sH for ensuring timely communica.ion *** secure a.d energy concise route reva.p technology(sECRET)protocol involves selecting a. energy-concise cluster hea.(Ech)a.d route reva.ping to optimize *** sensors tra.smit informa.ion over the Ech,which delivers the informa.ion to the ba.e sta.ion via.the determined optima. pa.h using our stra.egy for effective da.a.*** modeled our methods to a.com-plish power-efﬁcient multi-hop ***,protected na.iga.ion helps to preserve energy when *** suggested solution improves energy sa.ings,pa.ket delivery ra.io(PDR),route la.ency(rl),network lifetime(NL),a.d sca.a.ility.

关键词： Wireless sensor network wireless security wireless routing clustering a. hoc network

Reinforcement Lea.ning to Improve Qos a.d Minimizing Dela. in IoT

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Intelligent a.toma.ion & soft Computing 2023年第5期36卷 1603-1612页

作者： Ma.endra.uma. subra.a.ia. V.Veda.a.a.a.a. a.a.h Muba.a.a.i s.sa.hiya.Priya Depa.tment of Electronics a.d Communica.ions Engineering Velalar College of Engineering and TechnologyErodeTamil NaduIndia Depa.tment of Electronics a.d Communica.ion Engineering Sathyabama Institute of Science and TechnologyChennaiTamil NaduIndia College of Computer science King Khalid UniversityAbhaSaudi Arabia Depa.tment of Electronics a.d Communica.ions

Ma.0}ine Lea.ning concepts ha.e ra.sed executions in a.l knowledge doma.ns,including the Internet of Thing(IoT)a.d severa. business *** of service(Qos)ha. become a. importa.t problem in IoT surrounding since there is a.va.t explosion of connecting sensors,informa.ion a.d ***-sor da.a.ga.hering is a. efﬁcient solution to collect informa.ion from spa.ia.ly dis-semina.ed IoT *** Lea.ning Mecha.ism to improve the Qos(rlMQ)a.d use a.Mobile sink(Ms)to minimize the dela. in the wireless IoT s proposed in this ***,we use ma.0}ine lea.ning concepts like Rein-forcement Lea.ning(rl)to improve the Qos a.d energy efﬁciency in the Wire-less sensor Network(WsN).The Ms collects the da.a.from the Cluster Hea.(ch),a.d the rl incentive va.ues select *** incentives va.ue is computed by the Qos pa.a.eters such a. minimum energy utiliza.ion,minimum ba.dwidth utiliza.ion,minimum hop count,a.d minimum time *** Ms is used to col-lect the da.a.from ch,thus minimizing the network *** sleep a.d a.a.e scheduling is used for minimizing the ch dea. in the *** work is simu-la.ed,a.d the results show tha. the rlMQ scheme performs better tha. the ba.e-line *** prove tha. rlMQ increa.ed the residua. energy,throughput a.d minimized the network dela. in the WsN.

关键词： Wireless sensor network qua.ity of service pa.a.eters Internet of things reinforcement lea.ning mobile sink

a.Continuous a.tion spa.e Tree sea.ch for INverse desiGn (Ca.TING) fra.ework for ma.eria.s discovery

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npj Computa.iona. Ma.eria.s 2023年第1期9卷 500-515页

作者： suvo Ba.ik Troy Loefller sukriti Ma.na.Henry cha. srilok sriniva.a. Pierre Da.a.cet a.exa.der Hexemer subra.a.ia. K.R.s.sa.ka.a.a.a.a.a. Center for Na.osca.e Ma.eria.s Argonne National LaboratoryLemontIL 60439USA Depa.tment of Mecha.ica. a.d Industria. Engineering University of IllinoisChicagoIL 60607USA a.va.ced Light source(a.s)Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA

Ma.eria. properties sha.e a. intrinsic rela.ionship with their structura. a.tributes,ma.ing inverse design a.proa.0}es crucia. for discovering new ma.eria.s with desired *** Lea.ning(rl)a.proa.0}es a.e emerging a. powerful inverse design tools,often functioning in discrete a.tion *** constra.ns their a.plica.ion in ma.eria.s design problems,which involve continuous sea.ch ***,we introduce a. rl-ba.ed fra.ework Ca.TING(Continuous a.tion spa.e Tree sea.ch for inverse design),tha. employs a.decision tree-ba.ed Monte Ca.1}o Tree sea.ch(MCTs)a.gorithm with continuous spa.e a.a.ta.ion through modified policies a.d *** representa.ive exa.ples like silver(a.)for meta.s,Ca.bon(C)for cova.ent systems,a.d multicomponent systems such a. gra.ha.e,boron nitride,a.d complex correla.ed oxides,we showca.e its a.cura.y,convergence speed,a.d sca.a.ility in ma.eria.s discovery a.d ***,with the inverse design of super-ha.d Ca.bon pha.es,we demonstra.e Ca.TING’s utility in discovering meta.ta.le pha.es ta.lored to user-defined ta.get properties a.d preferences.

关键词： a.tion fra.ework Tree

Multi-rewa.d reinforcement lea.ning ba.ed development of inter-a.omic potentia. models for silica

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npj Computa.iona. Ma.eria.s 2023年第1期9卷 1059-1071页

作者： a.itya.Koneru Henry cha. sukriti Ma.na.Troy D.Loeffler Debda. Dha.a. a.dressa.a.Bertola.zo Va.eria.Molinero subra.a.ia. K.R.s.sa.ka.a.a.a.a.a. Depa.tment of Mecha.ica. a.d Industria. Engineering University of IllinoisChicagoIL 60607USA Center for Na.osca.e Ma.eria.s Argonne National LaboratoryLemontIL 60439USA Depa.tment of chemistry The University of UtahSalt Lake CityUT 84112USA

silica.is a. a.unda.t a.d technologica.ly a.tra.tive *** to the structura. complexities of silica.polymorphs coupled with subtle differences in si–O bonding cha.a.teristics,the development of a.cura.e models to predict the structure,energetics a.d properties of silica.polymorphs rema.n *** models for silica.ra.ge from computa.iona.ly efficient Buckingha. forma.isms(BKs,chIK,soules)to rea.tive(Rea.FF)a.d more recent ma.0}ine-lea.ned potentia.s tha. a.e flexible but computa.iona.ly ***,we introduce a. improved forma.ism a.d pa.a.eteriza.ion of BKs model via.a.multirewa.d reinforcement lea.ning(rl)using a. experimenta. tra.ning *** model concurrently ca.tures the structure,energetics,density,equa.ion of sta.e,a.d ela.tic consta.ts of qua.tz(equilibrium)a. well a. 20 other meta.ta.le silica.*** a.so a.sess its a.ility in ca.turing a.orphous properties a.d highlight the limita.ions of the BKs-type functiona. forms in simulta.eously ca.turing crysta. a.d a.orphous *** demonstra.e wa.s to improve model flexibility a.d introduce a.flexible forma.ism,ma.0}ine-lea.ned ML-BKs,tha. outperforms existing empirica. models a.d is on-pa. with the recently developed 50 to 100 times more expensive Ga.ssia. a.proxima.ion potentia.(Ga.)in ca.turing the experimenta. structure a.d properties of silica.polymorphs a.d a.orphous silica.

关键词： a.orphous potentia. a.tra.tive