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Machine-learning driven global optimization of surface adsorbate geometries

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npj Computational Materials 2023年第1期9卷 1196-1203页

作者： Hyunwook Jung Lena Sauerland Sina stocker Karsten Reuter Johannes T.Margraf Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-6D-14195 BerlinGermany

The adsorption energies of molecular adsorbates on catalyst surfaces are key descriptors in computational catalysis *** the relatively large reaction intermediates frequently encountered,e.g.,in syngas conversion,a multitude of possible binding motifs leads to complex potential energy surfaces(PES),*** implies that finding the optimal structure is a difficult global optimization problem,which leads to significant uncertainty about the stability of many *** tackle this issue,we present a global optimization protocol for surface adsorbate geometries which trains a surrogate machine learning potential *** approach is applicable to arbitrary surface models and adsorbates and minimizes both human intervention and the number of required DFT calculations by iteratively updating the training set with configurations explored by the *** demonstrate the efficiency of this approach for a diverse set of adsorbates on the Rh(111)and(211)surfaces.

关键词： optimization global implies

治疗后早期MRI预测肝细胞癌放射性肝段切除术后的长期反应

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国际医学放射学杂志 2024年第2期 250-251页

作者： D.stocker M.J.King M.E.Homsi J.Gnerre B.Marinelli M.Wurnig 朱婉秋

摘要目的应用钇-90放射性肝段切除术治疗早期肝细胞癌（HCC）具有重要意义，然而治疗后MRI对疗效评估的价值尚不明确。旨在评估放射性肝段切除术后早期MRI疗

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IPCC第五次评估报告第一工作组报告的亮点结论

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气候变化研究进展 2014年第1期10卷 1-6页

作者：秦大河 Thomas stocker 中国科学院冰冻圈科学国家重点实验室兰州730000 中国气象局北京100081 University of Bern Bern 3012Switzerland

IPCC第h次评估报告（AR5）第一工作组（WGI）报告的亮点结论，是过去7年全世界气候变化科学研究成果凝练出来的精华。20世纪50年代以来全球气候变暖的一半以上是人类活动造成的。1971年以来人为排放温室气体产生热量的93％进入了海洋，... 详细信息

IPCC第h次评估报告（AR5）第一工作组（WGI）报告的亮点结论，是过去7年全世界气候变化科学研究成果凝练出来的精华。20世纪50年代以来全球气候变暖的一半以上是人类活动造成的。1971年以来人为排放温室气体产生热量的93％进入了海洋，海洋还吸收了大约30％人为排放的CO2，导致海表水pH值下降了0．1，等等。采用全球耦合模式比较计划第五阶段（CMIP5）的模式，预估未来全球气候变暖仍将持续，2l世纪宋全球平均地表温度往19862005年的基础上将升高0-3～4．8℃。限制气候变化需要大幅度持续减少温室气体排放。如果将18611880年以来的人为CO：累积排放控制在1000GtC，那么人类有超过66％的可能性把未来升温幅度控制征2℃以内（相对于1861-1880年）。

关键词：气候变化温室气体 IPCCAR5 WGI

The Ceneri Base Tunnel＂ Construction Experience with the Southern Portion of the Flat Railway Line Crossing the Swiss Alps

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Engineering 2018年第2期4卷 71-84页

作者： Davide Merlini Daniele stocker Matteo Falanesca Roberto Schuerch Pini Swiss Engineers Lugano 6900 Switzerland

This paper summarizes the experience that was gained during the construction of the 15.4 km long Ceneri Base Tunnel （CBT）, which is the southern part of the fiat railway line crossing the Swiss Alps from north to south. The project consisted of a twin tube with a diameter of 9 m interconnected by cross- passages, each 325 m long. In the middle of the alignment and at its southern end, large caverns were excavated for logistical and operational requirements. The total excavation length amounted to approx- imately 40 km. The tunnel crossed Alpine rock formations comprising a variety of rock typologies and several fault zones. The maximum overburden amounted to 850 m. The excavation of the main tunnels and of the cross-passages was executed by means of drill-and-blast （D＆B） excavation. The support con- sisted of bolts, meshes, fiber-reinforced shotcrete and, when required, steel ribs. A gripper tunnel boring machine （TBM） was used in order to excavate the access tunnel. The high overburden caused squeezing rock conditions, which are characterized by large anisotropic convergences when crossing weaker rock formations. The latter required the installation of a deformable support. At the north portal, the tunnel （with an enlarged cross-section） passed underneath the A2 Swiss highway （the major road axis connect- ing the north and south of Switzerland） at a small overburden and through soft ground. Vertical and sub- horizontal jet grouting in combination with partial-face excavation was successfully implemented in order to limit the surface settlements. The south portal was located in a dense urban area. The excavation from the south portal included an approximately 220 m long cut-and-cover tunnel, followed by about 300 m of D＆B excavation in a bad rock formation. The very low overburden, poor rock quality, and demanding crossing with an existing road tunnel （at a vertical distance of only 4 m） required special excavation methods through reduced sectors and special blastin

关键词： Deep and long tunnel Difficult ground conditions Support design Risk management Tunnel monitoring Large cavernsLow overburdenOverpass tunnel Numerical analysis Excavation in urban area

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DRINKER of THE WIND

英语学习 1999年第1期 20-22页

作者： Joseph stocker 乐嘉辉

饮风之子:阿拉伯马,世界上最早的改良马品种,素以"耐力、骁勇、通人性"见称。这种马身材矮小而结实,毛色多样,以灰色为主。身高约152cm,体重360～450公斤。因快速、力强、体形美、温驯而受人珍爱。文中 he,the Arabian 均指阿拉伯马。

关键词：阿拉伯马 DRINKER of THE WIND

Arsenic trioxide induces regulatory functions of plasmacytoid dendritic cells through interferon-α inhibition

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Acta Pharmaceutica Sinica B 2020年第6期10卷 1061-1072页

作者： Yishan Ye Laure Ricard Lama Siblany Nicolas stocker Frédéric De Vassoigne Eolia Brissot Baptiste Lamarthée Arsène Mekinian Mohamad Mohty Béatrice Gaugler Florent Malard Sorbonne Université INSERMCentre de Recherche Saint-Antoine(CRSA)Paris F-75012France Bone Marrow Transplantation Center the First Affiliated HospitalSchool of MedicineZhejiang UniversityHangzhou 310003China AP-HP Hôpital Saint-AntoineService d’Hématologie Clinique et Thérapie CellulaireParis F-75012France AP-HP Hôpital Saint-AntoineService de Médecine Interne et de l'Inflammation-(DHU i2B)Paris F-75012France

Arsenic trioxide(As2O3)is recently found to have therapeutic potential in systemic sclerosis(SSc),a life-threatening multi-system fibrosing autoimmune disease with type I interferon(IFN-I)*** activated plasmacytoid dendritic cells(pDCs)are responsible for IFN-I secretion and are closely related with fibrosis establishment in *** this study,we showed that high concentrations of As2O3 induced apoptosis of pDCs via mitochondrial pathway with increased BAX/BCL-2 ratio,while independent of reactive oxygen species ***,at clinical relevant concentrations,As2O3 preferentially inhibited IFN-αsecretion as compared to other cytokines such as TNF-α,probably due to potent down-regulation of the total protein and mRNA expression,as well as phosphorylation of the interferon regulatory factor7(IRF7).In addition,As2O3 induced a suppressive phenotype,and in combination with cytokine inhibition,it down-regulated pDCs’capacity to induce CD4+T cell proliferation,Thl/Th22 polarization,and B cell differentiation towards ***,chronically activated pDCs from SSc patients were not resistant to the selective IFN-αinhibition,and regulatory phenotype induced by ***,our data suggest that As2O3 could target pDCs and exert its treatment efficacy in SSc,and more autoimmune disorders with IFN-I signature.

关键词： Arsenic trioxide Plasmacytoid dendritic cell Immunotherapy Systemic sclerosis IFN-I

Agenda Setting on FAIR Guidelines in the European Union and the Role of Expert Committees

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Data Intelligence 2022年第4期4卷 724-746,1046-1047页

作者： Misha stocker Mia Stokmans Mirjam van Reisen Research Advisors and Experts Europe 1000 VODAN-Africa Tilburg University P.O.Box 901535000the Netherlands Leiden University 1310 Leidenthe Netherlands Leiden University Medical Centre(LUMC) Leiden University1310 Leidenthe Netherlands

The FAIR Guidelines were conceptualised and coined as guidelines for Findable, Accessible, Interoperable and Reusable(FAIR) data at a conference held at the Lorentz Centre in Leiden in 2014. A relatively short period of time after this conference, the FAIR Guidelines made it onto the public policy agenda of the European Union. Following the concept of Kingdon, policy entrepreneurs played a critical role in creating a policy window for this idea to reach the agenda by linking it to the policy of establishing a European Open Science Cloud(EOSC). Tracing the development from idea to policy, this study highlights the critical role that expert committees play in the European Union. The permeability of the complex governance structure is increased by these committees, which allow experts to link up with the institutions and use the committees to launch new ideas. The High Level Expert Groups on the EOSC provided the platform from which the FAIR Guidelines were launched, and this culminated in the adoption of the FAIR Guidelines as a requirement for all European-funded science. As a result, the FAIR Guidelines have become an obligatory part of data management in European-funded research in 2020 and are now followed by other funders worldwide.

关键词： FAIR Guidelines EU expert committees Policy entrepreneurs Public agenda setting European Open Science Cloud EOSC

FAIR Convergence Matrix:Optimizing the Reuse of Existing FAIR-Related Resources

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Data Intelligence 2020年第1期2卷 158-170,313页

作者： Hana Pergl Sustkova Kristina Maria Hettne Peter Wittenburg Annika Jacobsen Tobias Kuhn Robert Pergl Jan Slifka Peter McQuilton Barbara Magagna Susanna-Assunta Sansone Markus stocker Melanie Imming Larry Lannom Mark Musen Erik Schultes GO FAIR International Support and Coordination Office LeidenThe Netherlands Centre for Digital Scholarship Leiden University LibrariesLeidenThe Netherlands Max Planck Computing and Data Facility Gießenbachstraße 285748 GarchingGermany Leiden University Medical Center Leiden2333 ZAThe Netherlands Department of Computer Science Vrije Universiteit AmsterdamDe Boelelaan 11051081 HV AmsterdamThe Netherlands Czech Technical University in Prague Faculty of Information Technology(FIT CTU)16000 Prague 6Czech Republic Oxford e-Research Centre Department of Engineering SciencesUniversity of OxfordOxford OX13PJUK Environment Agency Austria A-1090 ViennaAustria TIB Leibniz Information Centre for Science and Technology HannoverGermany SURF Utrecht 3511 EPThe Netherlands Corporation for National Research Initiatives(CNRI) RestonVirginia 20191USA Stanford Center for Biomedical Informatics Research StanfordCA 94305USA

The FAIR principles articulate the behaviors expected from digital artifacts that are Findable,Accessible,Interoperable and Reusable by machines and by *** by now widely accepted,the FAIR Principles by design do not explicitly consider actual implementation choices enabling FAIR *** different communities have their own,often well-established implementation preferences and priorities for data reuse,coordinating a broadly accepted,widely used FAIR implementation approach remains a global *** an effort to accelerate broad community convergence on FAIR implementation options,the GO FAIR community has launched the development of the FAIR Convergence *** Matrix is a platform that compiles for any community of practice,an inventory of their self-declared FAIR implementation choices and *** Convergence Matrix is itself a FAIR resource,openly available,and encourages voluntary participation by any self-identified community of practice(not only the GO FAIR Implementation Networks).Based on patterns of use and reuse of existing resources,the Convergence Matrix supports the transparent derivation of strategies that optimally coordinate convergence on standards and technologies in the emerging Internet of FAIR Data and Services.

关键词： FAIR Implementation Choices and Challenges Convergence FAIR Communities

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