Crystal Fingerprinting and STM4 for USPEX output ... - Mario Valle

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So, where is the problem?Space 100-3000dimensionalSpace 100-3000dimensionalCrystalFp, STM4 & USPEX - Mario Valle - 04/08/2011High-dimensionality is not intuitiveHigh dimensionalityspace is mostly emptyEverything is inthe corners ofthe hypercubeCrystalFp, STM4 & USPEX - Mario Valle - 04/08/201118
The curse of dimensionalityRoughly speaking, the higher the dimensionality,the lower the power of recognizing similar objectsBecause everything is at the same distance fromevery other point…Distance distribution for random points in a hypercubeCrystalFp, STM4 & USPEX - Mario Valle - 04/08/2011But distances measures ……could help contrast this curse of dimensionalityEuclidean distance: , ∑ Minkowski distance: , ∑ Cosine distance: , 1cos ∙1 CrystalFp, STM4 & USPEX - Mario Valle - 04/08/201119
Page 1 and 2: Crystal Fingerprintingand STM4for U
Page 3 and 4: Started with postprocessingMovies f
Page 5 and 6: Offer broader set of techniquesProv
Page 8 and 9: USPEX discovered new materialsBoron
Page 10 and 11: Structure “coordinates”Set of d
Page 12 and 13: Workflow supportThe application int
Page 14 and 15: Visual diagnostics: scatterplotThe
Page 16 and 17: USPEX problem solved: an exampleHyd
Page 20 and 21: Tried various distance measuresEucl
Page 22: CrystalFp multi dim. scalingThe sca
Page 25 and 26: More complex landscapesEnergy lands
Page 27 and 28: (Totally) unexpected correlations
Page 29 and 30: CrystalFp - Parametric studyFingerp
Page 31 and 32: Interesting correlationsCrystalFp,
Page 33 and 34: But this one?Structure: Au 8 Pd 4Cu
Page 35 and 36: Synthetic datasetsDistance distribu

Crystal Fingerprinting and STM4 for USPEX output ... - Mario Valle

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