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| 1 | Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks显示文摘X-ray diffraction(XRD)data acquisition and analysis is among the most time-consuming steps in the development cycle of novel thin-film materials.We propose a machine learning-enabled approach to predict crystallographic dimensionality and space group from a limited number of thin-film XRD patterns.We overcome the scarce data problem intrinsic to novel materials development by coupling a supervised machine learning approach with a model-agnostic,physics-informed data augmentation strategy using simulated data from the Inorganic Crystal Structure Database(ICSD)and experimental data.As a test case,115 thin-film metalhalides spanning three dimensionalities and seven space groups are synthesized and classified.After testing various algorithms,we develop and implement an all convolutional neural network,with cross-validated accuracies for dimensionality and space group classification of 93 and 89%,respectively.We propose average class activation maps,computed from a global average pooling layer,to allow high model interpretability by human experimentalists,elucidating the root causes of misclassification.Finally,we systematically evaluate the maximum XRD pattern step size(data acquisition rate)before loss of predictive accuracy occurs,and determine it to be 0.16°2θ,which enables an XRD pattern to be obtained and classified in 5.5 min or less. | Felipe Oviedo Zekun Ren Shijing Sun Charles Settens Zhe Liu Noor Titan Putri Hartono Savitha Ramasamy Brian L.DeCost Siyu I.P.Tian Giuseppe Romano Aaron Gilad Kusne Tonio Buonassisi | 2019 | npj Computational Materials2019，，1： | 15 |
| 2 | Detection of connective tissue growth factor in human aqueous humor显示文摘 | van Setten GB Blalock TD Grotendorst G | 2002 | Ophthalmic Res2002，34，： | 2 |
| 3 | Connective tissue growth factor in pterygium:simultaneous presence with vascular endothelial growth factor-possible contributing factor to conjunctival scarring显示文摘 | van Setten G Aspiotis M Blalock TD | 2003 | Graefes Arch Clin Exp Ophthalmol2003，241，2： | 1 |
| 4 | Detection of connective tissue growth factor in human aqueous humor 显示文摘 | Van Setten GB Blalock TD Grotendorst G Schultz GS | 2002 | Ophthalmic Res2002，34，5： | 1 |
| 5 | Proliferating cell nuclear antigen colocalization with corneal epithelial stem cells and involvement in physiological cell turnover显示文摘 | Gan L van Setten G Seregard S | 1995 | Acta Ophthalmol Scand1995，73，6： | 1 |
| 6 | Detection of connective tissue growth factor in human aqueous humor显示文摘 | Setten GB Blalock TD Grotendorst G | 2002 | Ophthalmic Res2002，34，5： | 1 |
| 7 | Detection of connective tissue growth factor in human tear fluid:preliminary results 显示文摘 | Van Setten GB Blalock TD Grotendorst G Schultz GS | 2003 | Acta Ophthalmol Scand2003，81，1： | 1 |
| 8 | Connective tissue growth factor in pterygium:simultaneous presence with vascular endothelial growth factor - possible contributing factor to conjunctival scarring显示文摘 | Van Setten G Aspiotis M Blalock TD Grotendorst G Schultz G | 2003 | Graefe Arch Clin Exp Ophthalmol2003，241，2： | 1 |
| 9 | Ab initio study of the effects of transition metal doping of Mg2NiH4显示文摘 | van SETTEN M J de WIJS G A BROCKS G | 2007 | Physical Review B2007，76，75： | 1 |
| 10 | Connective tissue growth factor in pterygium:simultaneous presence with vascular endothelial growth factor-possible contributing factor to conjunetival searring显示文摘 | Setten G Aspiotis M Blalock TD | 2003 | Graefes Arch Clin Exp Ophthalmol2003，241，2： | 1 |
| 11 | Multistage tandem mass spectrometry for structural charactrization of saponins 显示文摘 | van Setten DC Jan ten Hove G Wiertz EJHJ | 1999 | Anal Chem1999，70，12： | 1 |
| 12 | Short stature associated a novel heterozygous mutation in the insulin-like growth factor 1 gene显示文摘 | van Duyvenvoorde H A van Setten P A Walenkamp M J | | 0，，11： | 1 |
| 13 | Connective tissue growth factor in pterygium:simultaneous presence with vascular endothelial growth factor-possible contributing factor to comjunctival scarring显示文摘 | Van Setten G Aspiotis M Blalock TD Grotendorst G Schultz G | 2003 | Graefe Arch Clin Exp Ophthalmol2003，241，2： | 1 |
| 14 | Science and technology of catalytic diesel particulate filters 显示文摘 | van Setten B A A L Makkee M Moulijn J A | 2001 | Catalysis Reviews2001，43，4： | 1 |
| 15 | Molten Salts Are Promising Catalysts. How to Apply in Practice?显示文摘 | B.A.A.L. van Setten C. van Gulijk M. Makkee J.A. Moulijn | 2001 | Topics in Catalysis (-)2001，，1： | 1 |
| 16 | Frequent delay of coeliac disease diagnosis in symptomatic patients with type 1 diabetes mellitus: Clinical and genetic characteristics显示文摘 | Sjoerd F. Bakker Maarten E. Tushuizen Wilhelmina H. Stokvis-Brantsma Henk J. Aanstoot Per Winterdijk Petra A. van Setten Boudewina M. von Blomberg Chris J. Mulder Suat Simsek | 2013 | European Journal of Internal Medicine2013，，5： | 1 |
| 17 | Basic fibroblastgrowth factor(bFGF)in saliva-physiological and clinical implication显示文摘 | Ishizaki H Westermark A Van Setten Get | 2000 | Acta Otolaryngol suppl2000，543，6： | 1 |
| 18 | Molten salts as promising catalysts for oxidation of diesel soot:importance of experimental conditions in testing procedures显示文摘 | Jelles S J Van Setten B A A L Makkee M | 1999 | Appl Catal B1999，21，13： | 1 |
| 19 | Muscle weakness in septic patients requiring mechanical ventilation:Protective effect of transcutaneous neuromuscular electrical stimulation显示文摘 | Pablo O Rodriguez Mariano Setten Luis P Maskin | 2012 | J Crit Care2012，27，3： | 1 |
| 20 | Composition of Carotid Atherosclerotic Plaque Is Associated With Cardiovascular Outcome: A Prognostic Study显示文摘 | Willem E. Hellings Wouter Peeters Frans L. Moll Sebastiaan Piers Jessica van Setten Peter J. Van der Spek Jean-Paul P.M. de Vries Kees A. Seldenrijk Peter C. De Bruin Aryan Vink Evelyn Velema Dominique P.V. de Kleijn Gerard Pasterkamp | 2010 | Circulation2010，，17： | 1 |
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