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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 | A Study on The Structure/Phase Transformation of Titanate Nanotubes Synthesized at Various Hydrothermal Temperatures显示文摘 | Activity of TiO2 Thin of Titanate Nanotube Seo H K Kim G S Ansari S G | 2008 | Solar Energy Materials and Solar Cells2008，92，11： | 1 |
| 3 | Unnary MCP - 1 and RBP: independent predictors of renal outcome in maeroalbuminmie diabetie nephropathy 显示文摘 | Titan SM Vieira JM Dominguez WV | 2012 | J Diabetes Complications2012，26，6： | 1 |
| 4 | In-itial thyroid status and cardiovascular risk factors : the EPIC-Norfolk prospective population study 显示文摘 | BOEKHOLDT S M TITAN S M WIERSINGA WM | 2010 | Clin Endocrinol(Oxf)2010，72，3： | 1 |
| 5 | 显示文摘 | wang Peiling Li Yongxiang Fabrication of textured bismuth titanate by templated grain growth using aqueous tape casting | | Journal of the European ceramics Society0，，： | 1 |
| 6 | 显示文摘 | Kimura T Effect of Potassium Concentration on the Grain Orientation in Bismuth Sodium Potassium Titanate | 2002 | J Am Ceram Soc2002，856，： | 1 |
| 7 | Initial thyroid status and cardiovascular risk factors : the EPIC-Norfolk prospective population study显示文摘 | Boekholdt SM Titan SM Wiersinga WM | 2010 | Clin Endoerinol ( Oxf)2010，72，3： | 1 |
| 8 | FGF-23 as a predictor of renal outcome in diabetic nephropathy显示文摘 | Titan SM Zatz R Graciolli FG | | 0，，： | 1 |
| 9 | Worse renaloutcome of lupus nephritis in male patients:a case-control study显示文摘 | RESENDE AL TITAN SM BARROS RT | 2011 | Lupus2011，20，6： | 1 |
| 10 | Assessment of heavy metal pollution in surface softs of urban parks in Beijing, China 显示文摘 | ChenTB ZhengY M LeiM HuangZC WuHT ChenH Fan K K Yu K Wu X Titan Q Z | 2005 | Chemosphere2005，60，4： | 1 |
| 11 | Initial thyroid status and cardiovascular risk factors:the EPIC-Norfolk prospective population study显示文摘 | Boekholdt SM Titan SM Wiersinga WM | 2010 | Clin Endocrinol(Oxf)2010，72，3： | 1 |
| 12 | FGF-23 as a predictor of renal outcome in diabetic nephropathy 显示文摘 | Titan SM Zatz R Graciolli FG | 2011 | Clin J Am SocNephrol2011，6，2： | 1 |
| 13 | Initial thyroid sta- tus and cardiovascular risk factors : The EPIC - Norfolk prospective population study显示文摘 | Boekholdt SM Titan SM Wiersinga WM | 2010 | Clin Endocrinol (Oxf)2010，72，3： | 1 |
| 14 | Analysis of PCBs in waste oil by enzyme immunoassay 显示文摘 | Nadine Lambert Titan S Fanb Jean-FranCo | 1997 | The Science of the Total Environment1997，196，6： | 1 |
| 15 | ACEI and ARB combination therapy in patients with macroalbuminuric diabetic nephropathy and low socioeconomic level: a double-blind randomized clinical trial显示文摘 | Titan SM Vieira JJ Dominguez WV | 2011 | Clin Nephrol2011，76，4： | 1 |
| 16 | ACEI and ARB com-bination therapy in patients with macroalbuminuric diabetic ne-phropattiy and low socioeconomic level: a double-blind randomizedclinical trial 显示文摘 | Titan SM M Vieira J Jr Dominguez WV | 2011 | Clin Nephrol2011，76，4： | 1 |
| 17 | Urinary MCP-1 and RBP:independent predictors of renal outcome in macroalbuminurie diabetic nephropathy显示文摘 | Titan SM Vieira JM Jr Dominguez WV | 2012 | J Diabetes Complications2012，26，6： | 1 |
| 18 | Part I : Effect of pH显示文摘 | B1ANCO M RAND B RILEY E Polymeric stabilization of aqueous suspensions of barium titanate | 2000 | Journal of the European Ceramic Society2000，20，10： | 1 |
| 19 | Variations in chondrogenesis of human bone marrow-derived mesenchymal stem cells in fibrin/ alginate blended hydrogels 显示文摘 | Ma K Titan AL Stafford M | 2012 | Acta Biomater2012，8，10： | 1 |
| 20 | Urinary MCP-1 and RBP;Independent predictors of renal outcome in macroalminuric diabetic nephropathy显示文摘 | Titan SM Vieira JM Dominguez WV | 2012 | J Diabetes Complicat2012，26，6： | 1 |
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