Kernel embedding of distributions
In machine learning, the kernel embedding of distributions (also called the kernel mean or mean map) comprises a class of nonparametric methods in which a probability distribution is represented as an element of a reproducing kernel Hilbert space (RKHS). A generalization of the individual data-point feature mapping done in classical kernel methods, the embedding of distributions into infinite-dimensional feature spaces can preserve all of the statistical features of arbitrary distributions, while allowing one to compare and manipulate distributions using Hilbert space operations such as inner products, distances, projections, linear transformations, and spectral analysis. This learning framework is very general and can be applied to distributions over any space Ω {\displaystyle \Omega } on which a sensible kernel function (measuring similarity between elements of Ω {\displaystyle \Omega } ) may be defined. For example, various kernels have been proposed for learning from data which are: vectors in R d {\displaystyle \mathbb {R} ^{d}} , discrete classes/categories, strings, graphs/networks, images, time series, manifolds, dynamical systems, and other structured objects. The theory behind kernel embeddings of distributions has been primarily developed by Alex Smola, Le Song, Arthur Gretton, and Bernhard Schölkopf. A review of recent works on kernel embedding of distributions can be found in. The analysis of distributions is fundamental in machine learning and statistics, and many algorithms in these fields rely on information theoretic approaches such as entropy, mutual information, or Kullback–Leibler divergence. However, to estimate these quantities, one must first either perform density estimation, or employ sophisticated space-partitioning/bias-correction strategies which are typically infeasible for high-dimensional data. Commonly, methods for modeling complex distributions rely on parametric assumptions that may be unfounded or computationally challenging (e.g. Gaussian mixture models), while nonparametric methods like kernel density estimation (Note: the smoothing kernels in this context have a different interpretation than the kernels discussed here) or characteristic function representation (via the Fourier transform of the distribution) break down in high-dimensional settings. Methods based on the kernel embedding of distributions sidestep these problems and also possess the following advantages: Data may be modeled without restrictive assumptions about the form of the distributions and relationships between variables Intermediate density estimation is not needed Practitioners may specify the properties of a distribution most relevant for their problem (incorporating prior knowledge via choice of the kernel) If a characteristic kernel is used, then the embedding can uniquely preserve all information about a distribution, while thanks to the kernel trick, computations on the potentially infinite-dimensional RKHS can be implemented in practice as simple Gram matrix operations Dimensionality-independent rates of convergence for the empirical kernel mean (estimated using samples from the distribution) to the kernel embedding of the true underlying distribution can be proven. Learning algorithms based on this framework exhibit good generalization ability and finite sample convergence, while often being simpler and more effective than information theoretic methods Thus, learning via the kernel embedding of distributions offers a principled drop-in replacement for information theoretic approaches and is a framework which not only subsumes many popular methods in machine learning and statistics as special cases, but also can lead to entirely new learning algorithms. == Definitions == Let X {\displaystyle X} denote a random variable with domain Ω {\displaystyle \Omega } and distribution P {\displaystyle P} . Given a symmetric, positive-definite kernel k : Ω × Ω → R {\displaystyle k:\Omega \times \Omega \rightarrow \mathbb {R} } the Moore–Aronszajn theorem asserts the existence of a unique RKHS H {\displaystyle {\mathcal {H}}} on Ω {\displaystyle \Omega } (a Hilbert space of functions f : Ω → R {\displaystyle f:\Omega \to \mathbb {R} } equipped with an inner product ⟨ ⋅ , ⋅ ⟩ H {\displaystyle \langle \cdot ,\cdot \rangle _{\mathcal {H}}} and a norm ‖ ⋅ ‖ H {\displaystyle \|\cdot \|_{\mathcal {H}}} ) for which k {\displaystyle k} is a reproducing kernel, i.e., in which the element k ( x , ⋅ ) {\displaystyle k(x,\cdot )} satisfies the reproducing property ⟨ f , k ( x , ⋅ ) ⟩ H = f ( x ) ∀ f ∈ H , ∀ x ∈ Ω . {\displaystyle \langle f,k(x,\cdot )\rangle _{\mathcal {H}}=f(x)\qquad \forall f\in {\mathcal {H}},\quad \forall x\in \Omega .} One may alternatively consider x ↦ k ( x , ⋅ ) {\displaystyle x\mapsto k(x,\cdot )} as an implicit feature mapping φ : Ω → H {\displaystyle \varphi :\Omega \rightarrow {\mathcal {H}}} (which is therefore also called the feature space), so that k ( x , x ′ ) = ⟨ φ ( x ) , φ ( x ′ ) ⟩ H {\displaystyle k(x,x')=\langle \varphi (x),\varphi (x')\rangle _{\mathcal {H}}} can be viewed as a measure of similarity between points x , x ′ ∈ Ω . {\displaystyle x,x'\in \Omega .} While the similarity measure is linear in the feature space, it may be highly nonlinear in the original space depending on the choice of kernel. === Kernel embedding === The kernel embedding of the distribution P {\displaystyle P} in H {\displaystyle {\mathcal {H}}} (also called the kernel mean or mean map) is given by: μ X := E [ k ( X , ⋅ ) ] = E [ φ ( X ) ] = ∫ Ω φ ( x ) d P ( x ) {\displaystyle \mu _{X}:=\mathbb {E} [k(X,\cdot )]=\mathbb {E} [\varphi (X)]=\int _{\Omega }\varphi (x)\ \mathrm {d} P(x)} If P {\displaystyle P} allows a square integrable density p {\displaystyle p} , then μ X = E k p {\displaystyle \mu _{X}={\mathcal {E}}_{k}p} , where E k {\displaystyle {\mathcal {E}}_{k}} is the Hilbert–Schmidt integral operator. A kernel is characteristic if the mean embedding μ : { family of distributions over Ω } → H {\displaystyle \mu :\{{\text{family of distributions over }}\Omega \}\to {\mathcal {H}}} is injective. Each distribution can thus be uniquely represented in the RKHS and all statistical features of distributions are preserved by the kernel embedding if a characteristic kernel is used. === Empirical kernel embedding === Given n {\displaystyle n} training examples { x 1 , … , x n } {\displaystyle \{x_{1},\ldots ,x_{n}\}} drawn independently and identically distributed (i.i.d.) from P , {\displaystyle P,} the kernel embedding of P {\displaystyle P} can be empirically estimated as μ ^ X = 1 n ∑ i = 1 n φ ( x i ) {\displaystyle {\widehat {\mu }}_{X}={\frac {1}{n}}\sum _{i=1}^{n}\varphi (x_{i})} === Joint distribution embedding === If Y {\displaystyle Y} denotes another random variable (for simplicity, assume the co-domain of Y {\displaystyle Y} is also Ω {\displaystyle \Omega } with the same kernel k {\displaystyle k} which satisfies ⟨ φ ( x ) ⊗ φ ( y ) , φ ( x ′ ) ⊗ φ ( y ′ ) ⟩ = k ( x , x ′ ) k ( y , y ′ ) {\displaystyle \langle \varphi (x)\otimes \varphi (y),\varphi (x')\otimes \varphi (y')\rangle =k(x,x')k(y,y')} ), then the joint distribution P ( x , y ) ) {\displaystyle P(x,y))} can be mapped into a tensor product feature space H ⊗ H {\displaystyle {\mathcal {H}}\otimes {\mathcal {H}}} via C X Y = E [ φ ( X ) ⊗ φ ( Y ) ] = ∫ Ω × Ω φ ( x ) ⊗ φ ( y ) d P ( x , y ) {\displaystyle {\mathcal {C}}_{XY}=\mathbb {E} [\varphi (X)\otimes \varphi (Y)]=\int _{\Omega \times \Omega }\varphi (x)\otimes \varphi (y)\ \mathrm {d} P(x,y)} By the equivalence between a tensor and a linear map, this joint embedding may be interpreted as an uncentered cross-covariance operator C X Y : H → H {\displaystyle {\mathcal {C}}_{XY}:{\mathcal {H}}\to {\mathcal {H}}} from which the cross-covariance of functions f , g ∈ H {\displaystyle f,g\in {\mathcal {H}}} can be computed as Cov ( f ( X ) , g ( Y ) ) := E [ f ( X ) g ( Y ) ] − E [ f ( X ) ] E [ g ( Y ) ] = ⟨ f , C X Y g ⟩ H = ⟨ f ⊗ g , C X Y ⟩ H ⊗ H {\displaystyle \operatorname {Cov} (f(X),g(Y)):=\mathbb {E} [f(X)g(Y)]-\mathbb {E} [f(X)]\mathbb {E} [g(Y)]=\langle f,{\mathcal {C}}_{XY}g\rangle _{\mathcal {H}}=\langle f\otimes g,{\mathcal {C}}_{XY}\rangle _{{\mathcal {H}}\otimes {\mathcal {H}}}} Given n {\displaystyle n} pairs of training examples { ( x 1 , y 1 ) , … , ( x n , y n ) } {\displaystyle \{(x_{1},y_{1}),\dots ,(x_{n},y_{n})\}} drawn i.i.d. from P {\displaystyle P} , we can also empirically estimate the joint distribution kernel embedding via C ^ X Y = 1 n ∑ i = 1 n φ ( x i ) ⊗ φ ( y i ) {\displaystyle {\widehat {\mathcal {C}}}_{XY}={\frac {1}{n}}\sum _{i=1}^{n}\varphi (x_{i})\otimes \varphi (y_{i})} === Conditional distribution embedding === Given a conditional distribution P ( y ∣ x ) , {\displaystyle P(y\mid x),} one can define the corresponding RKHS embedding as μ Y ∣ x = E [ φ ( Y ) ∣ X ] = ∫ Ω φ ( y ) d P ( y ∣ x ) {\displaystyle \mu _{Y\mid x}=\mathbb {E} [\varphi (Y)\mid X]=\int _{\Omega
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