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An improved symmetry-based approach to reciprocal space path selection in band structure calculations

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npj Computational materials 2020年第1期6卷 731-736页

作者： jason m.munro Katherine Latimer matthew K.Horton Shyam Dwaraknath Kristin A.Persson Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Physics University of CaliforniaBerkeleyCA 94720USA Department of materials Science University of CaliforniaBerkeleyCA 94720USA

Band structures for electrons,phonons,and other quasiparticles are often an important aspect of describing the physical properties of periodic *** commonly,energy bands are computed along a one-dimensional path of high-symmetry points and line segments in reciprocal space(the“k-path”),which are assumed to pass through important features of the dispersion ***,existing methods for choosing this path rely on tabulated lists of high-symmetry points and line segments in the first Brillouin zone,determined using different symmetry criteria and unit cell *** we present a new“on-the-fly”symmetry-based approach to obtaining paths in reciprocal space that attempts to address the previous limitations of these *** a unit cell of a magnetic or nonmagnetic periodic solid,the site symmetry groups of points and line segments in the irreducible Brillouin zone are obtained from the total space *** elements in these groups are used alongside general and maximally inclusive high-symmetry criteria to choose segments for the final k-path.A smooth path connecting each segment is obtained using graph *** new framework not only allows for increased flexibility and user convenience but also identifies notable overlooked features in certain electronic band *** addition,a more intelligent and efficient method for analyzing magnetic materials is also enabled through proper accommodation of magnetic symmetry.

关键词： symmetry reciprocal approach

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

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npj Computational materials 2022年第1期8卷 1857-1867页

作者： Ryan S.Kingsbury Andrew S.Rosen Ayush S.Gupta jason m.munro Shyue Ping Ong Anubhav Jain Shyam Dwaraknath matthew K.Horton Kristin A.Persson Department of materials Science and Engineering University of California BerkeleyBerkeleyCA94720USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA94720USA materials Science Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA miller Institute for Basic Research in Science University of CaliforniaBerkeleyCA94720USA University of California San Diego La JollaCA92093USA molecular Foundry Lawrence Berkeley National LaboratoryBerkeleyCA94720USA

Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory(DFT),which now contain millions of calculations at the generalized gradient approximation(GGA)level of *** is now feasible to carry out high-throughput calculations using more accurate methods,such as meta-GGA DFT;however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing(GGA)***,we propose here a general procedure by which higher-fidelity,low-coverage calculations(e.g.,meta-GGA calculations for selected chemical systems)can be combined with lower-fidelity,high-coverage calculations(e.g.,an existing database of GGA calculations)in a robust and scalable *** then use legacy PBE(+U)GGA calculations and new r2SCAN meta-GGA calculations from the materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions,and discuss practical considerations for its implementation.

关键词： theory scheme theory

Astrocytic calcium waves:unveiling their roles in sleep and arousal modulation

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Neural Regeneration Research 2024年第5期19卷 984-987页

作者： Erxi Wu Dan Qi Damir Nizamutdinov jason H.Huang Department of Neurosurgery and Neuroscience Institute Baylor Scott&White HealthTempleTXUSA Texas A&m University School of medicine TempleTXUSA Texas A&m University School of Pharmacy College StationTXUSA LIVESTRONG Cancer Institutes and Department of Oncology Dell Medical Schoolthe University of Texas at AustinAustinTXUSA Department of Neurosurgery Baylor College of MedicineTempleTXUSA

Neuron-astrocyte interactions are vital for the brain’s *** astrocyte activities is crucial for comprehending the complex neural network,particularly the population-level functions of neurons in different cortical states and associated behaviors in *** on animal sleep and wakefulness have revealed distinct cortical synchrony patterns between ***,outnumbering neurons by nearly fivefold,support and regulate neuronal and synaptic *** research on astrocyte activation during cortical state transitions has emphasized the influence of norepinephrine as a neurotransmitter and calcium waves as key components of ion channel *** summary focuses on a few recent studies investigating astrocyte-neuron interactions in mouse models during sleep,wakefulness,and arousal levels,exploring the involvement of noradrenaline signaling,ion channels,and glutamatergic signaling in different cortical *** findings highlight the significant impact of astrocytes on large-scale neuronal networks,influencing brain activity and *** astrocytic signaling pathways shows promise for treating sleep disorders and arousal *** research is needed to understand astrocytic calcium signaling in different brain regions and its implications for dysregulated brain states,requiring future human studies to comprehensively investigate neuron-astrocyte interactions and pave the way for therapeutic interventions in sleep-and arousal-related disorders.

关键词： arousal astrocyte calcium waves locus coeruleus neuron-astrocyte interaction norepinephrine sleep wakefulness

Performance of generative pre-trained transformers (GPTs) in Certification Examination of the College of Family Physicians of Canada

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Family medicine and Community Health 2024年第S01期12卷 12-19页

作者： mehdi mousavi Shabnam Shafiee jason m Harley Jackie Chi Kit Cheung Samira Abbasgholizadeh Rahimi Department of Family medicine Faculty of MedicineUniversity of SaskatchewanNipawinSaskatchewanCanada Department of Family medicine Saskatchewan Health AuthorityRiverside Health ComplexTurtlefordSaskatchewanCanada Department of Surgery Faculty of Medicine and Health SciencesMcGill UniversityMontrealQuebecCanada Research Institute of the mcGill University Health Centre MontrealQuebecCanada Institute for Health Sciences Education Faculty of Medicine and Health SciencesMcGill UniversityMontrealQuebecCanada mcGill University School of Computer Science MontrealQuebecCanada CIFAR AI Chair Mila-Quebec AI InstituteMontrealQuebecCanada Department of Family medicine McGill UniversityMontrealQuebecCanada mila Quebec AI-Institute MontrealQuebecCanada Faculty of Dentistry medicine and Oral Health Sciences McGill UniversityMontrealQuebecCanada Lady Davis Institute for medical Research Jewish General HospitalMontrealQuebecCanada

Introduction The application of large language models such as generative pre-trained transformers(GPTs)has been promising in medical education,and its performance has been tested for different medical *** study aims to assess the performance of GPTs in responding to a set of sample questions of short-answer management problems(SAmPs)from the certification exam of the College of Family Physicians of Canada(CFPC).method Between August 8th and 25th,2023,we used GPT-3.5 and GPT-4 in five rounds to answer a sample of 77 SAmPs questions from the CFPC *** independent certified family physician reviewers scored AI-generated responses twice:first,according to the CFPC answer key(ie,CFPC score),and second,based on their knowledge and other references(ie,Reviews’score).An ordinal logistic generalised estimating equations(GEE)model was applied to analyse repeated measures across the five *** According to the CFPC answer key,607(73.6%)lines of answers by GPT-3.5 and 691(81%)by GPT-4 were deemed ***’s scoring suggested that about 84%of the lines of answers provided by GPT-3.5 and 93%of GPT-4 were *** GEE analysis confirmed that over five rounds,the likelihood of achieving a higher CFPC Score Percentage for GPT-4 was 2.31 times more than GPT-3.5(OR:2.31;95%CI:1.53 to 3.47;pmilarly,the Reviewers’Score percentage for responses provided by GPT-4 over 5 rounds were 2.23 times more likely to exceed those of GPT-3.5(OR:2.23;95%CI:1.22 to 4.06;p=0.009).Running the GPTs after a one week interval,regeneration of the prompt or using or not using the prompt did not significantly change the CFPC score *** In our study,we used GPT-3.5 and GPT-4 to answer complex,open-ended sample questions of the CFPC exam and showed that more than 70%of the answers were accurate,and GPT-4 outperformed GPT-3.5 in responding to the *** language models such as GPTs seem promising for assisting candidates of the CFPC exam by pr

关键词： Canada prompt education

基于TROPOmI NO_(2)、CO及HCHO重构数据的近地面O_(3)浓度估算研究

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遥感学报 2024年第9期28卷 2348-2361页

作者：陈小娟秦凯 Cohen jason 何秦中国矿业大学环境与测绘学院徐州221116

以TROPOmI大气成分产品为代表的卫星遥感数据在近地面臭氧(O_(3))浓度估算中表现出很好的潜力。由于云及反演算法局限性等原因,TROPOmI的大气成分产品存在一定的数据缺失,使得基于此的近地面O_(3)浓度估算数据覆盖度较低。为此,本文采... 详细信息

以TROPOmI大气成分产品为代表的卫星遥感数据在近地面臭氧(O_(3))浓度估算中表现出很好的潜力。由于云及反演算法局限性等原因,TROPOmI的大气成分产品存在一定的数据缺失,使得基于此的近地面O_(3)浓度估算数据覆盖度较低。为此,本文采用经验正交函数分解插值法(DINEOF)对TROPOmI NO_(2)、CO、HCHO原始数据产品进行缺失像元重构,并基于重构数据产品采用极限梯度提升算法(XGBoost)估算了中国大陆地区2019年—2021年高覆盖度的日最大8 h平均O_(3)浓度(mDA8 O_(3))。对比研究了DINEOF方法对TROPOmI NO_(2)、CO、HCHO原始数据产品的缺失像元进行重构后再建模估算O_(3)的方法(方案1),使用TROPOmI NO_(2)、CO、HCHO原始数据产品并对其缺失像元赋空值并输入其他特征变量来建模估算O_(3)的方法(方案2),有TROPOmI NO_(2)、CO、HCHO原始数据产品的建模结果和无TROPOmI NO_(2)、CO、HCHO原始数据产品,只有其他特征变量的建模结果相结合的方法(方案3),均可提升O_(3)模型估算结果的覆盖度。实验表明:方案1的结果最好,其十折交叉验证R^(2)=0.86,RmSE=15.86μg/m^(3),模型精度和方案2基本一致且高于方案3,在重构区域的模型精度最高(训练集R^(2)=0.82,RmSE=15.57μg/m^(3)),且当重构区域出现O_(3)重污染时(浓度大于160μg/m^(3)),能明显改善模型高值低估现象,结果的空间分布更合理。方案1估算的2019年—2021年近地面mDA8 O_(3)的平均覆盖度从33.6%提升到97.2%,使用TROPOmI NO_(2)、CO、HCHO重构数据产品建模估算O_(3)可提升模型性能和模型结果的覆盖度。

关键词：遥感近地面O_(3) TROPOmI DINEOF XGBoost 数据重构

4-1BB transcriptomic expression patterns across malignancies:Implications for clinical trials of 4-1BB agonists

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Cancer Communications 2024年第10期44卷 1168-1172页

作者： Yuji Uehara Shumei Kato Daisuke Nishizaki Hirotaka miyashita Suzanna Lee mary K.Nesline Sarabjot Pabla Jeffrey m.Conroy Paul DePietro Heidi Ko jason K.Sicklick Razelle Kurzrock Department of Thoracic Oncology and Respiratory medicine Tokyo Metropolitan Cancer and Infectious Diseases CenterKomagome HospitalTokyoJapan Department of Precision Cancer medicine Center for Innovative Cancer TreatmentTokyo Medical and Dental UniversityTokyoJapan Center for Personalized Cancer Therapy and Division of Hematology and Oncology Department of MedicineUniversity of California San DiegoMoores Cancer CenterLa JollaCaliforniaUnited States Dartmouth Cancer Center Hematology and Medical OncologyLebanonNew HampshireUnited States Labcorp Oncology DurhamNorth CarolinaUnited States OmniSeq Incorporation BuffaloNew YorkUnited States Division of Surgical Oncology Department of SurgeryCenter for Personalized Cancer TherapyUniversity of California San DiegoLa JollaCaliforniaUnited States medical College of Wisconsin Cancer Center and Genomic Sciences and Precision medicine Center Medical College of WisconsinMilwaukeeWisconsinUnited States Department of Oncology Medical College of Wisconsin Cancer CenterMilwaukeeWisconsinUnited States Department of Oncology University of NebraskaOmahaNebraskaUnited States

4-1BB,a member of the tumor necrosis factor receptor superfamily,is an important co-stimulatory molecule regulating the activity of immune cells across a range of physiological and pathological processes,which culminates in a potent immune response(Figure 1A and B)[1,2].Numerous clinical trials have been conducted utilizing 4–1BB agonists(Supplemental Table S1);however,previous and ongoing 4-1BB agonist trials are being conducted without biomarker selection,which potentially explains their modest ***,several studies suggest the potential value of utilizing transcriptomics in addition to genomics to identify the unique immunologic signature of individual tumors[3–7].

关键词： clinical utilizing Figure

CD8+T cell metabolic flexibility elicited by CD28-ARS2 axisdriven alternative splicing of PKm supports antitumor immunity

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Cellular & molecular Immunology 2024年第3期21卷 260-274页

作者： G.Aaron Holling Colin A.Chavel Anand P.Sharda mackenzie m.Lieberman Caitlin m.James Shivana m.Lightman jason H.Tong Guanxi Qiao Tiffany R.Emmons Thejaswini Giridharan Shengqi Hou Andrew m.Intlekofer Richard m.Higashi Teresa W.m.Fan Andrew N.Lane Kevin H.Eng Brahm H.Segal Elizabeth A.Repasky Kelvin P.Lee Scott H.Olejniczak Department of Immunology Roswell Park Comprehensive Cancer CenterBuffaloNY 14263USA Department of medicine Roswell Park Comprehensive Cancer CenterBuffaloNY 14263USA Human Oncology and Pathogenesis Program Memorial Sloan Kettering Cancer CenterNew YorkNY 10065USA Center for Environmental Systems Biochemistry Department of Toxicology and Cancer Biology and Markey Cancer CenterLexingtonKY 40536USA Department of Cancer Genetics and Genomics Roswell Park Comprehensive Cancer CenterBuffaloNY 14263USA Present address:University of Colorado Boulder BoulderCO 80309USA Present address:Dana Farber Cancer Institute BostonMA 02215USA Present address:massachusetts Institute of Technology BostonMA 02139USA Present address:melvin and Bren Simon Comprehensive Cancer Center Indiana University School of MedicineIndianapolisIN 46202USA

metabolic flexibility has emerged as a critical determinant of CD8+T-cell antitumor activity,yet the mechanisms driving the metabolic flexibility of T cells have not been *** this study,we investigated the influence of the nuclear cap-binding complex(CBC)adaptor protein ARS2 on mature T *** doing so,we discovered a novel signaling axis that endows activated CD8+T cells with flexibility of glucose ***2 upregulation driven by CD28 signaling reinforced splicing factor recruitment to pre-mRNAs and affected approximately one-third of T-cell activation-induced alternative splicing *** these effects,the CD28-ARS2 axis suppressed the expression of the m1 isoform of pyruvate kinase in favor of PKm2,a key determinant of CD8+T-cell glucose utilization,interferon gamma production,and antitumor effector ***,PKm alternative splicing occurred independently of CD28-driven PI3K pathway activation,revealing a novel means by which costimulation reprograms glucose metabolism in CD8+T cells.

关键词： Immunometabolism mRNA splicing CD8 T cells ARS2 PKm2

Systematic Radio Telescope Alignment Using Portable Fringe Projection Profilometry

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Nanomanufacturing and metrology 2024年第1期7卷 75-85页

作者： Joel Berkson Justin Hyatt Nathan Julicher Byeongjoon Jeong Isaac Pimienta Rachel Ball Wyatt Ellis jason Voris Diego Torres‑Barajas Daewook Kim James C.Wyant College of Optical Sciences University of Arizona1630 E.University Blvd.TucsonAZ 85721USA Department of Astronomy at Steward Observatory University of Arizona933 N Cherry Ave.TucsonAZ 85721USA

In 2019,the Event Horizon Telescope(EHT)released the first-ever image of a black hole event *** are now aiming for higher angular resolutions of distant targets,like black holes,to understand more about the fundamental laws of gravity that govern our *** achieve this higher resolution and increased sensitivity,larger radio telescopes are needed to operate at higher frequencies and in larger *** like the next-generation Very Large Array(ngVLA)and the Square-Kilometer Array(SKA)require building hundreds of telescopes with diameters greater than 10 ms over the next *** has a twofold *** telescope surfaces need to be more accurate to operate at higher frequencies,and the logistics involved in maintaining a radio telescope need to be simplified to support them properly in large *** of these problems can be solved with improved methods for surface metrology that are faster and more accurate with a higher *** leads to faster and more accurate panel alignment and,therefore,a more productive *** this paper,we present the use of binocular fringe projection profilometry as a solution to this problem and demonstrate it by aligning two panels on a 3-m radio telescope *** measurement takes only 10 min and directly delivers feedback on the tip,tilt,and piston of each panel to create the ideal reflector shape.

关键词： metrology Fringe projection profilometry Off-axis alignment Radio astronomy Radio antenna

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观测约束下的煤矿区吸光气溶胶特性模拟研究

光学学报 2024年第18期44卷 253-263页

作者：关萝尧 Cohen jason Blake 秦凯王硕 Tiwari Pravash 中国矿业大学环境与测绘学院中国矿业大学碳中和研究院

利用黑碳仪、光学粒度仪和太阳光度计在山西省长治市煤矿区开展连续实地观测，结合“核-壳”假设下的米散射模型，对煤矿区吸光气溶胶光学特性进行建模，提出一种基于多源地基观测快速反演吸光气溶胶单次散射反照率（SSA）的方法，并通... 详细信息

利用黑碳仪、光学粒度仪和太阳光度计在山西省长治市煤矿区开展连续实地观测，结合“核-壳”假设下的米散射模型，对煤矿区吸光气溶胶光学特性进行建模，提出一种基于多源地基观测快速反演吸光气溶胶单次散射反照率（SSA）的方法，并通过使用吸收Angstrom指数对模拟结果进行约束，分析了不同混合状态下吸光气溶胶光学特性的变化规律。结果表明：1）煤矿区吸光气溶胶粒径分布与污染条件相关，重度污染条件下粒径较大，中度污染条件下粒径较小，其中不同污染条件均在0.28～0.3μm等较小粒径区间内存在峰值，这表明排放源对粒径分布有重要影响；2）基于“核-壳”假设的米散射模型可以模拟不同混合状态下吸光气溶胶的SSA，以440 nm粒径为例，在均匀假设下SSA为0.43～0.72，在非均匀假设下SSA为0.41～0.65，这表明使用多波段、多粒径信息可以更准确地获取吸光气溶胶光学特性；3）吸收Angstrom指数只能在部分粒径区间与SSA相匹配，且无法应用至较大粒径区间，表明通过吸收Angstrom指数评估吸光气溶胶SSA的方法会产生偏差，应综合考虑粒径分布、混合状态和波长对其产生的影响。

关键词：单次散射反照率吸光气溶胶米散射模型煤矿区