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| 1 | Machine-learned interatomic potentials by active learning:amorphous and liquid hafnium dioxide显示文摘We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential(GAP).Our active learning scheme consists of an unsupervised machine learning(ML)scheme coupled with a Bayesian optimization technique that evaluates the GAP model.We apply this scheme to a Hafnium dioxide(HfO2)dataset generated from a“melt-quench”ab initio molecular dynamics(AIMD)protocol.Our results show that the active learning scheme,with no prior knowledge of the dataset,is able to extract a configuration that reaches the required energy fit tolerance.Further,molecular dynamics(MD)simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO2 with near ab initio precision and quench rates(i.e.,1.0 K/ps)not accessible via AIMD.The melt and amorphous X-ray structural factors generated from our simulation are in good agreement with experiment.In addition,the calculated diffusion constants are in good agreement with previous ab initio studies. | Ganesh Sivaraman Anand Narayanan Krishnamoorthy Matthias Baur Christian Holm Marius Stan Gábor Csányi Chris Benmore Álvaro Vázquez-Mayagoitia | 2020 | npj Computational Materials2020，，1： | 10 |
| 2 | 用于生物医学的新型多孔Ti6Al4V植入物的仿生设计和3D打印(英文)显示文摘目的:多孔结构植入体在骨科修复领域具有极大的应用前景.本研究提出了一种在结构与力学性能方面更贴近人体骨组织的多孔Ti6Al4V植入体.创新点:针对骨组织的结构特点,提出了'分层设计'理念,以期更好地模拟皮质骨和松质骨的结构.除了结构相似以外,这种植入体在力学性能和结构稳定性方面同样具有优势.方法:将传统多孔植入体三维晶胞设计方法转化为二维设计理念,设计出一种分层杆连接多孔结构,并利用选择性激光熔融(SLM)技术打印出样品;然后通过光学显微镜评测打印效果,利用单轴压缩试验研究分析样品的力学性能;最后利用有限元方法分析多孔结构的结构稳定性.结论:本研究所设计的新型分层杆连接结构可以通过SLM实现高质量的打印,且尺寸合理,力学性能与骨组织相接近,结构稳定性优于传统多孔结构.这种新型多孔结构植入体在骨缺损修复领域具有较好的潜在应用前景. | Wen-ming Peng Yun-feng Liu Xian-feng Jiang Xing-tao Dong Janice Jun Dale A. Baur Jia-jie Xu Hui Pan Xu Xu | 2019 | Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)2019，20，8： | 7 |
| 3 | Is gold a safe haven? International evidence显示文摘 | Dirk G. Baur Thomas K. McDermott | 2009 | Journal of Banking and Finance2009，，8： | 3 |
| 4 | Helium,neon and argon systematics of European subcontinental mantle:implication for its geochemical evolution 显示文摘 | Dunai T Baur H | 1995 | Geochim Cosmochim Acta1995，59，： | 2 |
| 5 | Effect of carbon nanotubes on the interfacial shear strength of T650 carbon fiber in an epoxy matrix显示文摘 | R.J. Sager P.J. Klein D.C. Lagoudas Q. Zhang J. Liu L. Dai J.W. Baur | 2009 | Composites Science and Technology2009，，7： | 2 |
| 6 | Diagnostic Value of In creased Diffusion Weighting of a Steady state Free Precession Sequence for Differentiating Acute Benign Osteoporotic Fractures from Pathologic Vertebral Compression Fractures显示文摘 | Baur A Huber A Ertl-Wagner B | 2001 | AJNR2001，22，2： | 1 |
| 7 | Heart rate turbulence 显示文摘 | Baure A Schmidt G | 2003 | J Electrocardiol2003，，： | 1 |
| 8 | Docetaxel/cisplatin as first-line chemotherapy in patients with head and neck carcinoma:a phase Ⅱ trial显示文摘 | Baur M Kienzer HR Schweiger J | 2002 | Cancer2002，94，11： | 1 |
| 9 | Thoracic intramedullary arachnoid cyst in an infant显示文摘 | Medved F Seiz M Baur M O | 2009 | J Neurosurg Pediatr2009，3，： | 1 |
| 10 | The destruction of industrial aqueous waste containing biocides in supercritical water--development of the SUWOX process for the techni- cal application 显示文摘 | Baur S Schmidt H Kromer A | 2005 | The Journal of supereritieal fluids2005，33，2： | 1 |
| 11 | Cytotoxic markers and frequency predict functional capacity of natural killer cells infiltra- ting renal cell carcinoma显示文摘 | Schleypen JS Baur N Kammerer R | 2006 | Clin Cancer Res2006，12，31： | 1 |
| 12 | 查看详情显示文摘 | Baur M Fedorov A Steffen L Filipp S Silva M P Wallraff A | | 0，，： | 1 |
| 13 | Resveratrol improves health and survival of mice on a high-calorie diet 显示文摘 | Baur JA Pearson KJ Price NL | 2006 | Nature2006，444，7117： | 1 |
| 14 | Metabolic correlates witⅡ obstructive sloep apnea in obese subjectslJ显示文摘 | De la Eva RC Baur LA Donaghue KC | 2002 | JPediatr2002，140，： | 1 |
| 15 | New aspects in genotoxic risk assessment of styrene exposure-a working hypothesis显示文摘 | Marczynski B peel M Baur X | 2000 | Med Hypotheses2000，54，4： | 1 |
| 16 | Identification of heat processed meat by DNA显示文摘 | BAUR C TEIFELGREDING J LIEBHARDT E | 1987 | Anal Arch Lebensmittelhyg1987，38，： | 1 |
| 17 | Diffusion-weighted MR imaging of bone marrow:differentiation of benign versus pathologic compression fractures显示文摘 | Baur A Stabler A Bruaing R | 1998 | Radiology1998，207，： | 1 |
| 18 | Diffusion-Weighted MR Imaging of bone Marrow: Differentiation of Benign Versus Pathologic Compression Fractures显示文摘 | Baur A Stabler A Bruning R | 1998 | Radiology1998，207，2： | 1 |
| 19 | Robot,asker of questions显示文摘 | Fong T Thorpe C Baur C | 2003 | Robotics and Autonomous Systems2003，42，34： | 1 |
| 20 | Gene targeting in plants 显示文摘 | Paszkowski J Baur M Bogucki A | 1988 | EMBO J1988，7，13： | 1 |
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