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| 1 | De novo exploration and self-guided learning of potentialenergy surfaces显示文摘Interatomic potential models based on machine learning(ML)are rapidly developing as tools for material simulations.However,because of their flexibility,they require large fitting databases that are normally created with substantial manual selection and tuning of reference configurations.Here,we show that ML potentials can be built in a largely automated fashion,exploring and fitting potential-energy surfaces from the beginning(de novo)within one and the same protocol.The key enabling step is the use of a configuration-averaged kernel metric that allows one to select the few most relevant and diverse structures at each step.The resulting potentials are accurate and robust for the wide range of configurations that occur during structure searching,despite only requiring a relatively small number of single-point DFT calculations on small unit cells.We apply the method to materials with diverse chemical nature and coordination environments,marking an important step toward the more routine application of ML potentials in physics,chemistry,and materials science. | Noam Bernstein Gábor Csányi Volker L.Deringer | 2019 | npj Computational Materials2019，，1： | 10 |
| 2 | 动态^(18)F-FDG PET定量分析用于骨病变鉴别诊断显示文摘目的 评价18F 脱氧葡萄糖 (FDG)PET在骨骼病变中的诊断价值。方法 研究对象为40例原发性骨骼病变患者。所有患者在注射示踪剂后立即开始动态PET采集 ,持续 6 0min。对动态PET图像进行半定量分析 ,分别计算平均和最大标准摄取值 (SUVaver和SUVmax) ,病灶SUV/肌肉SUV比值 (T/M) ,病灶 6 0minSUV/ 30minSUV比值 (SUVaver 60 /3 0min和SUVmax 60 /3 0min)等。采用Patlak作图分析法对动态图像数据进行拟合计算 ,得出摄入常数 (Ki) ,计算FDG代谢率 (MRFDG)。根据接受器工作特性曲线 (ROC)确定各定量指标的诊断阈值 ,并比较其鉴别良恶性病变的灵敏度和特异性。结果 经病理检查证实恶性病变 2 1例 ,良性病变 19例。恶性病变的MRFDG和SUV值高于良性病变 ,但各种指标的数值分布均存在交叉重叠。SUVaver与MRFDG呈正相关 (r=0 6 7)。以SUV值≥ 1 8作为阈值时 ,鉴别良恶性病变的灵敏度和特异性分别为 85 0 %和 82 4% ,以MRFDG(1 1)为阈值时的灵敏度 (82 4% )与SUV相近 ,而特异性 (92 9% )较高。同时采用SUV(1 8)和SUVaver 60 /3 0min(1 1)作为鉴别标准时 ,较之单独采用SUV特异性可改善为 93 3% ,灵敏度略有降低 (81 3% )。结论 骨骼良恶性病变之间存在葡萄糖代谢率差异。单用静态FDGPET获取SUV值不能很好鉴? | 吴华 Antonia Dimitrakopoulou-Strauss Thomas O-Heichel Burkhard Lehner Ludger Bernd Volker Ewerbeck Cyrill Burger Ludwig G Strauss | 2002 | 中华核医学杂志2002，22，2： | 3 |
| 3 | Non-invasive evaluation of hepatic manifestation in Wilson disease with transient elastography, ARFI, and different fibrosis scores显示文摘 | Thomas Karlas Maria Hempel Michael Tr?ltzsch Dominik Huster Peter Günther Hannelore Tenckhoff Joachim M?ssner Thomas Berg Volker Keim Johannes Wiegand | 2012 | Scandinavian Journal of Gastroenterology2012，，11： | 2 |
| 4 | Induction of IL-15 mRNAand Protein in A549 Cells by pro-inflammatory cytokines 显示文摘 | Michael S Wolfgang K Volker G | 1994 | Immunobiology1994，199，： | 2 |
| 5 | Corrigendum to “Insights into the epigenetic mechanisms controlling pancreatic carcinogenesis” [Cancer Lett. 328 (2) (2012) 212–221]显示文摘 | Angela L. McCleary-Wheeler Gwen A. Lomberk Frank U. Weiss Günter Schneider Muller Fabbri Tara L. Poshusta Nelson J. Dusetti Sandra Baumgart Juan L. Iovanna Volker Ellenrieder Raul Urrutia Martin E. Fernandez-Zapico | 2013 | Cancer Letters2013，，1： | 2 |
| 6 | Application of the Quenching and Partitioning (Q&P) Process to a Medium-Carbon, High-Si Microalloyed Bar Steel显示文摘 | Matlock David K. Br?utigam Volker E. Speer John G | 2003 | Materials Science Forum2003，，426： | 2 |
| 7 | Antiproliferative signaling of luteinizing hormone-releasing hormone in human endometrial and ovarian cancer cells through G protein alpha( Ⅰ )-mediated activation of phosphotyrosine phosphatase显示文摘 | Grundker C Volker P Emons G | 2001 | Endocrinology2001，142，： | 1 |
| 8 | Jones, Introduction to Special Section= the KTB Deep Drill Hole显示文摘 | Volker Haak Alan G | 1997 | Journal of Geophysical Research1997，102，8： | 1 |
| 9 | 3-D physical modeling for nequisition geometry stodies显示文摘 | Blacquiere G volker A Ongkiehong L | 1999 | Expanded Abstracts of 60^th Annual Internat SEG Mtg1999，，： | 1 |
| 10 | Histological evidence of delayed ischemic brain tissue damage in the rat double-hemorrhage model显示文摘 | Erdem Güresir Andreas Raabe Alongkorn Jaiimsin Santosh Dias Peter Raab Volker Seifert Hartmut Vatter | 2010 | Journal of the Neurological Sciences2010，，1： | 1 |
| 11 | Developing a vasopressor combination in a pig model of adult asphyxial cardiac arrest显示文摘 | Volker W Wolfgang G | 2001 | Circulation2001，104，14： | 1 |
| 12 | Lack of correlation between ultrasonography and histologic staging of the endometrium in in vitro fertilization(IVF) patients 显示文摘 | Karl S Diteter G Volker S | 1997 | Ultrasound Med Biol1997，23，2： | 1 |
| 13 | Urethral Pressure Profiles in the female canine implanted with sacral anterior nerve root electrodes显示文摘 | Narendra B Volker GR Graham G | 2001 | World J Urol2001，19，： | 1 |
| 14 | Structural ba- sis for a new tetracycline resistance mechanism relying on the tetx monooxygenase 显示文摘 | Volkers G Palm GJ Weiss MS | 2011 | FEBS Lett2011，585，7： | 1 |
| 15 | Granulocyte macrophage colony--stimulating factor deficiency affects vascular elastin production and integrity of elastic lamellae显示文摘 | Weissen--Plenz G Eschert H Volker W | 2008 | J Vasc Res2008，45，： | 1 |
| 16 | Event study concerning international bond price effects of credit rating actions 显示文摘 | MANFRED Steiner VOLKER G H | 2001 | International Journal of Finance & Economics2001，，6： | 1 |
| 17 | Efficacy of fish oil concentrate in the treatment of rheumatoid arthritis 显示文摘 | Volker D Fitzgerald P Major G Garg M | 2000 | J Rheumatol2000，27，10： | 1 |
| 18 | Antiproliferative signaling of luteinizing hormone-releasing hormone in human endometrial and ovarian cancer cells through G protein alpha(Ⅰ) -mediated activation of phosphotyrosine phosphatase 显示文摘 | Grundker C Volker P Emons G | 2001 | Endocrinology2001，142，： | 1 |
| 19 | Working with characteristic curves for the optimization of sizing on circular vibrating screens 显示文摘 | Volker W Matthias S Heimo G | 2007 | Mineral Processing2007，48，7： | 1 |
| 20 | Continuous calculation of intratracheal pressure in the presence of pediatric endotracheal tubes显示文摘 | Guttmann J Kessler Volker E Mols G | 2000 | Crit Care Med2000，28，4： | 1 |
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