Machine Learning for Data Science (CS4786) Lecture 8. Kernel PCA & Isomap + TSNE

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Transkrypt:

Machie Learig for Data Sciece (CS4786) Lecture 8 Kerel PCA & Isomap + TSNE

LINEAR PROJECTIONS X d W = Y K d K Works whe data lies i a low dimesioal liear sub-space

KERNEL TRICK ( ) ( ) We have have ice methods for liear dimesioality reductio Ca we use this beyod the liear realm?

KERNEL TRICK ( ) ( ) Lift to higher dimesios (itroduces o-liearity) Perform liear dimesioality reductio i this high dimesioal space

EXAMPLE Origial Data i 2D (x,y) Data Lifted to 3D (x, y, x^2 + y^2)

AFIRST CUT Give x t R d, the feature space vector is give by mappig (x t ) = (x t [1],...,x t [d], x t [1] x t [1], x t [1] x t [2],...,x t [d] x t [d],...) Eumeratig products up to order K (ie. products of at most K coordiates) we ca get degree K polyomials. However dimesio blows up as d K Is there a way to do this without eumeratig?

KERNEL TRICK Essece of Kerel trick: If we ca write dow a algorithm oly i terms of (x t ) (x s ) for data poits x t ad x s The we do t eed to explicitly eumerate (x t ) s but istead, compute k(x t, x s ) = (x t ) (x s ) (eve if maps to ifiite dimesioal space) Example: RBF kerel k(x t, x s ) = exp( x t x s 2 2 ), polyomial kerel k(x t, x s ) = x t y t p Kerel fuctio measures similarity betwee poits.

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sha1_base64="pt6maugdexvb+ij9aqpoyuzdf8=">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</latexit> KERNEL TRICK (x > t y t ) p = = X k 1 +k 2 +...+k d =p X k 1 +k 2 +...+k d =p dy c (x t [j]y t [j]) k j k 1,k 2,...,k d j=1 0s 1 dy @ p x t [j] k ta k 1,k 2,...,k d j=1 ( ) ( ) 0s 1 dy @ p y t [j] k j A k 1,k 2,...,k d j=1 (x) > = 0 @..., s dy p k 1,k 2,...,k d j=1 1 x t [j] k t,... A k 1 +k 2 +...+k d =p

Key Idea: If a algorithm oly depeds o ier products, we ca simply replace ier product i x space by ier product i ɸ(x) space

Ca we write PCA so it oly depeds o ier products?

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(i.e. Sum of xt s is 0) k th colum of W is eigevector of covariace matrix That is, kw k = W k. Rewritig, for cetered X kw k = 1 t=1 x t x t W k = 1 x t W kx t t=1 W s ca be writte as liear combiatio of x s, as But x > t W k = y t [k] = [ ] X kw k = 1 t=1 y t [k]x t

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sha1_base64="nhbhfbioqxlsb95yeu1kk6xrv5e=">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</latexit> <latexit sha1_base64="nhbhfbioqxlsb95yeu1kk6xrv5e=">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</latexit> <latexit sha1_base64="nhbhfbioqxlsb95yeu1kk6xrv5e=">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</latexit> <latexit sha1_base64="nhbhfbioqxlsb95yeu1kk6xrv5e=">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</latexit> LETS REWRITE PCA y s [k] =W > k x s = = 1 k = 1 k = 1 k 1 X t=1 X t=1 X t=1 y t [k]x t! > x s y t [k]x > t x s y t [k] K s,t Where K s,t = x > t x s is the kerel matrix for cetered data

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sha1_base64="ixrlrdpat+k71kovixh3sjimojs=">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</latexit> <latexit sha1_base64="ixrlrdpat+k71kovixh3sjimojs=">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</latexit> X s=1 y s [k]x s! Hece P k = y[k]/ p k is a eigevector of K with eige value k = k

REWRITTING PCA We assumed cetered data, what if its ot, K s,t = x t 1 = x t x s 1 + 1 2 = x t x s 1 x u ) u=1 u=1 x u u=1 x u x s 1 x s 1 x v v=1 u=1 x ux s 1 x u u=1 x u u=1 x ux t + 1 u=1 2 x t u=1 x ux v v=1

REWRITING PCA Equivaletly, if Ker is the matrix (Ker t,s = x t x s), K = Ker (1 Ker) (Ker 1 ) + (1 Ker 1 ) 2

KERNEL PCA 1. 2. If we wat to2 port PCA to kerel PCA, we eed to be able to write 3 K i terms of kerel fuctios. 6 6 4 We assumed cetered data, so Ker K s,t = = (x 6 t ) 1 K = (x t ) (x s ) 1 + 1 2 u=1 = k(x t, x s ) 1 k(x 1,x 1 ) k(x 1,x 2 )... k(x 1,x ) k(x 2,x 1 ) k(x 2,x 2 )... k(x 2,x ) (x u )) (x s ) 1 (x u )) u=1 u=1 k(x 1,x 1 ) k(x 1,x 2 )... k(x 1,x ) =Ker (x u )) (x s ) 1 u=1 u=1 k(x,x 1 ) k(x,x 2 )... k(x,x ) (x u )) v=1 u=1 k(x u, x s ) 1 1 (x v )) k(x u, x t ) + 1 u=1 2 (x u )) (x t ) u=1 k(x u, x v )) v=1 (1 Ker + Ker 1)+ 1 2 1 Ker 1 Kowig kerel fuctio, we ca perform Kerel PCA eve whe maps to ifiite dimesioal space! 7 5

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Demo

Kerel Methods: A ote We ca kerelize CCA ad ay other liear dimesioality reductio method. For ay liear method, solutio lies withi liear spa of data Hece y s ca be computed oly based o ier products.

MANIFOLD BASED DIMENSIONALITY REDUCTION Key Assumptio: Poits live o a low dimesioal maifold Maifold: subspace that looks locally Euclidea Give data, ca we ucover this maifold? Ca we ufold this?

METHOD I: ISOMAP 1 For every poit, fid its (k-) Nearest Neighbors 2 Form the Nearest Neighbor graph 3 For every pair of poits A ad B, distace betwee poit A to B is shortest distace betwee A ad B o graph 4 Fid poits i low dimesioal space such that distaces betwee poits i this space is equal to distace o graph.

METHOD I: ISOMAP 1 For every poit, fid its (k-) Nearest Neighbors 2 Form the Nearest Neighbor graph 3 For every pair of poits A ad B, distace betwee poit A to B is shortest distace betwee A ad B o graph 4 Fid poits i low dimesioal space such that distaces betwee poits i this space is equal to distace o graph.

METHOD I: ISOMAP 1 For every poit, fid its (k-) Nearest Neighbors 2 Form the Nearest Neighbor graph 3 For every pair of poits A ad B, distace betwee poit A to B is shortest distace betwee A ad B o graph 4 Fid poits i low dimesioal space such that distaces betwee poits i this space is equal to distace o graph. Pair-wise Distace Matrix

METHOD I: ISOMAP 1 For every poit, fid its (k-) Nearest Neighbors 2 Form the Nearest Neighbor graph 3 For every pair of poits A ad B, distace betwee poit A to B is shortest distace betwee A ad B o graph 4 Fid poits i low dimesioal space such that distaces betwee poits i this space is equal to distace o graph. Pair-wise Distace Matrix

ISOMAP: PITFALLS 1 If we do t take eough earest eighbors, the graph may ot be coected 2 If we coect poits too far away, poits that should ot be coected ca get coected 3 There may ot be a right umber of earest eighbors we should cosider!

STOCHASTIC NEIGHBORHOOD EMBEDDING Use a probabilistic otio of which poits are eighbors. Close by poits are eighbors with high probability,... Eg: For poit x t, poit x s is picked as eighbor with probability p t s = exp( x s x t 2 2 2 ) u t exp( x u x t 2 2 2 ) Probability that poits s ad t are coected P s,t = P t,s = p t s+p s t 2 Goal: Fid y 1,...,y with stochastic eighborhood distributio Q such that P ad Q are similar i.e. miimize: KL(PQ) = s,t P s,t log P s,t = P s,t log (P s,t ) P s,t log (Q s,t ) Q s,t s,t s,t

STOCHASTIC NEIGHBORHOOD EMBEDDING Use a probabilistic otio of which poits are eighbors. Close by poits are eighbors with high probability,... Eg: For poit x t, poit x s is picked as eighbor with probability p t s = exp( x s x t 2 2 2 ) u t exp( x u x t 2 2 2 ) Probability that poits s ad t are coected P s,t = P t,s = p t s+p s t 2 Goal: Fid y 1,...,y with stochastic eighborhood distributio Q such that P ad Q are similar i.e. miimize: KL(PQ) = s,t P s,t log P s,t = P s,t log (P s,t ) P s,t log (Q s,t ) Q s,t s,t s,t

STOCHASTIC NEIGHBORHOOD EMBEDDING Use a probabilistic otio of which poits are eighbors. Close by poits are eighbors with high probability,... Eg: For poit x t, poit x s is picked as eighbor with probability p t s = exp( x s x t 2 2 2 ) u t exp( x u x t 2 2 2 ) Probability that poits s ad t are coected P s,t = P t,s = p t s+p s t 2 Goal: Fid y 1,...,y with stochastic eighborhood distributio Q such that P ad Q are similar i.e. miimize: KL(PQ) = s,t P s,t log P s,t = P s,t log (P s,t ) P s,t log (Q s,t ) Q s,t s,t s,t

STOCHASTIC NEIGHBORHOOD EMBEDDING Use a probabilistic otio of which poits are eighbors. Close by poits are eighbors with high probability,... Eg: For poit x t, poit x s is picked as eighbor with probability p t s = exp( x s x t 2 2 2 ) u t exp( x u x t 2 2 2 ) Probability that poits s ad t are coected P s,t = P t,s = p t s+p s t 2 Goal: Fid y 1,...,y with stochastic eighborhood distributio Q such that P ad Q are similar i.e. miimize: KL(PQ) = s,t P s,t log P s,t = P s,t log (P s,t ) P s,t log (Q s,t ) Q s,t s,t s,t

CHOICE FOR Q Just like we defied P, we ca defie Q for a give y 1,...,y by q t s = exp( y s y t 2 2 2 ) u t exp( y u y t 2 2 2 ) ad the set Q s,t = q t s+q s t 2 However we are faced with the crowdig problem: I high dimesio we have a lot of space, Eg. i d dimesio we have d + 1 equidistat poit For d dimesioal gaussias, most poits are foud at distace d from mea! If we use gaussias i both high ad low dimesioal space, all the poits are squished i to a small space Too may poits crowd the ceter!

CHOICE FOR Q Just like we defied P, we ca defie Q for a give y 1,...,y by q t s = exp( y s y t 2 2 2 ) u t exp( y u y t 2 2 2 ) ad the set Q s,t = q t s+q s t 2 However we are faced with the crowdig problem: I high dimesio we have a lot of space, Eg. i d dimesio we have d + 1 equidistat poit For d dimesioal gaussias, most poits are foud at distace d from mea! If we use gaussias i both high ad low dimesioal space, all the poits are squished i to a small space Too may poits crowd the ceter!

CHOICE FOR Q Just like we defied P, we ca defie Q for a give y 1,...,y by q t s = exp( y s y t 2 2 2 ) u t exp( y u y t 2 2 2 ) ad the set Q s,t = q t s+q s t 2 However we are faced with the crowdig problem: I high dimesio we have a lot of space, Eg. i d dimesio we have d + 1 equidistat poit For d dimesioal gaussias, most poits are foud at distace d from mea! If we use gaussias i both high ad low dimesioal space, all the poits are squished i to a small space Too may poits crowd the ceter!

CHOICE FOR Q Just like we defied P, we ca defie Q for a give y 1,...,y by q t s = exp( y s y t 2 2 2 ) u t exp( y u y t 2 2 2 ) ad the set Q s,t = q t s+q s t 2 However we are faced with the crowdig problem: I high dimesio we have a lot of space, Eg. i d dimesio we have d + 1 equidistat poit For d dimesioal gaussias, most poits are foud at distace d from mea! If we use gaussias i both high ad low dimesioal space, all the poits are squished i to a small space Too may poits crowd the ceter!

CHOICE FOR Q Just like we defied P, we ca defie Q for a give y 1,...,y by q t s = exp( y s y t 2 2 2 ) u t exp( y u y t 2 2 2 ) ad the set Q s,t = q t s+q s t 2 However we are faced with the crowdig problem: I high dimesio we have a lot of space, Eg. i d dimesio we have d + 1 equidistat poit For d dimesioal gaussias, most poits are foud at distace d from mea! If we use gaussias i both high ad low dimesioal space, all the poits are squished i to a small space Too may poits crowd the ceter!