Manifold regularization
In machine learning, manifold regularization is a technique for using the shape of a dataset to constrain the functions that should be learned on that dataset. In many machine learning problems, the data to be learned do not cover the entire input space. For example, a facial recognition system may not need to classify any possible image, but only the subset of images that contain faces. The technique of manifold learning assumes that the relevant subset of data comes from a manifold, a mathematical structure with useful properties. The technique also assumes that the function to be learned is smooth: data with different labels are not likely to be close together, and so the labeling function should not change quickly in areas where there are likely to be many data points. Because of this assumption, a manifold regularization algorithm can use unlabeled data to inform where the learned function is allowed to change quickly and where it is not, using an extension of the technique of Tikhonov regularization. Manifold regularization algorithms can extend supervised learning algorithms in semi-supervised learning and transductive learning settings, where unlabeled data are available. The technique has been used for applications including medical imaging, geographical imaging, and object recognition. == Manifold regularizer == === Motivation === Manifold regularization is a type of regularization, a family of techniques that reduces overfitting and ensures that a problem is well-posed by penalizing complex solutions. In particular, manifold regularization extends the technique of Tikhonov regularization as applied to Reproducing kernel Hilbert spaces (RKHSs). Under standard Tikhonov regularization on RKHSs, a learning algorithm attempts to learn a function f {\displaystyle f} from among a hypothesis space of functions H {\displaystyle {\mathcal {H}}} . The hypothesis space is an RKHS, meaning that it is associated with a kernel K {\displaystyle K} , and so every candidate function f {\displaystyle f} has a norm ‖ f ‖ K {\displaystyle \left\|f\right\|_{K}} , which represents the complexity of the candidate function in the hypothesis space. When the algorithm considers a candidate function, it takes its norm into account in order to penalize complex functions. Formally, given a set of labeled training data ( x 1 , y 1 ) , … , ( x ℓ , y ℓ ) {\displaystyle (x_{1},y_{1}),\ldots ,(x_{\ell },y_{\ell })} with x i ∈ X , y i ∈ Y {\displaystyle x_{i}\in X,y_{i}\in Y} and a loss function V {\displaystyle V} , a learning algorithm using Tikhonov regularization will attempt to solve the expression arg min f ∈ H 1 ℓ ∑ i = 1 ℓ V ( f ( x i ) , y i ) + γ ‖ f ‖ K 2 {\displaystyle {\underset {f\in {\mathcal {H}}}{\arg \!\min }}{\frac {1}{\ell }}\sum _{i=1}^{\ell }V(f(x_{i}),y_{i})+\gamma \left\|f\right\|_{K}^{2}} where γ {\displaystyle \gamma } is a hyperparameter that controls how much the algorithm will prefer simpler functions over functions that fit the data better. Manifold regularization adds a second regularization term, the intrinsic regularizer, to the ambient regularizer used in standard Tikhonov regularization. Under the manifold assumption in machine learning, the data in question do not come from the entire input space X {\displaystyle X} , but instead from a nonlinear manifold M ⊂ X {\displaystyle M\subset X} . The geometry of this manifold, the intrinsic space, is used to determine the regularization norm. === Laplacian norm === There are many possible choices for the intrinsic regularizer ‖ f ‖ I {\displaystyle \left\|f\right\|_{I}} . Many natural choices involve the gradient on the manifold ∇ M {\displaystyle \nabla _{M}} , which can provide a measure of how smooth a target function is. A smooth function should change slowly where the input data are dense; that is, the gradient ∇ M f ( x ) {\displaystyle \nabla _{M}f(x)} should be small where the marginal probability density P X ( x ) {\displaystyle {\mathcal {P}}_{X}(x)} , the probability density of a randomly drawn data point appearing at x {\displaystyle x} , is large. This gives one appropriate choice for the intrinsic regularizer: ‖ f ‖ I 2 = ∫ x ∈ M ‖ ∇ M f ( x ) ‖ 2 d P X ( x ) {\displaystyle \left\|f\right\|_{I}^{2}=\int _{x\in M}\left\|\nabla _{M}f(x)\right\|^{2}\,d{\mathcal {P}}_{X}(x)} In practice, this norm cannot be computed directly because the marginal distribution P X {\displaystyle {\mathcal {P}}_{X}} is unknown, but it can be estimated from the provided data. === Graph-based approach of the Laplacian norm === When the distances between input points are interpreted as a graph, then the Laplacian matrix of the graph can help to estimate the marginal distribution. Suppose that the input data include ℓ {\displaystyle \ell } labeled examples (pairs of an input x {\displaystyle x} and a label y {\displaystyle y} ) and u {\displaystyle u} unlabeled examples (inputs without associated labels). Define W {\displaystyle W} to be a matrix of edge weights for a graph, where W i j {\displaystyle W_{ij}} is a similarity built from distance measure between the data points x i {\displaystyle x_{i}} and x j {\displaystyle x_{j}} (so that more close implies higher W i j {\displaystyle W_{ij}} ). Define D {\displaystyle D} to be a diagonal matrix with D i i = ∑ j = 1 ℓ + u W i j {\displaystyle D_{ii}=\sum _{j=1}^{\ell +u}W_{ij}} and L {\displaystyle L} to be the Laplacian matrix D − W {\displaystyle D-W} . Then, as the number of data points ℓ + u {\displaystyle \ell +u} increases, L {\displaystyle L} converges to the Laplace–Beltrami operator Δ M {\displaystyle \Delta _{M}} , which is the divergence of the gradient ∇ M {\displaystyle \nabla _{M}} . Then, if f {\displaystyle \mathbf {f} } is a vector of the values of f {\displaystyle f} at the data, f = [ f ( x 1 ) , … , f ( x l + u ) ] T {\displaystyle \mathbf {f} =[f(x_{1}),\ldots ,f(x_{l+u})]^{\mathrm {T} }} , the intrinsic norm can be estimated: ‖ f ‖ I 2 = 1 ( ℓ + u ) 2 f T L f {\displaystyle \left\|f\right\|_{I}^{2}={\frac {1}{(\ell +u)^{2}}}\mathbf {f} ^{\mathrm {T} }L\mathbf {f} } As the number of data points ℓ + u {\displaystyle \ell +u} increases, this empirical definition of ‖ f ‖ I 2 {\displaystyle \left\|f\right\|_{I}^{2}} converges to the definition when P X {\displaystyle {\mathcal {P}}_{X}} is known. === Solving the regularization problem with graph-based approach === Using the weights γ A {\displaystyle \gamma _{A}} and γ I {\displaystyle \gamma _{I}} for the ambient and intrinsic regularizers, the final expression to be solved becomes: arg min f ∈ H 1 ℓ ∑ i = 1 ℓ V ( f ( x i ) , y i ) + γ A ‖ f ‖ K 2 + γ I ( ℓ + u ) 2 f T L f {\displaystyle {\underset {f\in {\mathcal {H}}}{\arg \!\min }}{\frac {1}{\ell }}\sum _{i=1}^{\ell }V(f(x_{i}),y_{i})+\gamma _{A}\left\|f\right\|_{K}^{2}+{\frac {\gamma _{I}}{(\ell +u)^{2}}}\mathbf {f} ^{\mathrm {T} }L\mathbf {f} } As with other kernel methods, H {\displaystyle {\mathcal {H}}} may be an infinite-dimensional space, so if the regularization expression cannot be solved explicitly, it is impossible to search the entire space for a solution. Instead, a representer theorem shows that under certain conditions on the choice of the norm ‖ f ‖ I {\displaystyle \left\|f\right\|_{I}} , the optimal solution f ∗ {\displaystyle f^{}} must be a linear combination of the kernel centered at each of the input points: for some weights α i {\displaystyle \alpha _{i}} , f ∗ ( x ) = ∑ i = 1 ℓ + u α i K ( x i , x ) {\displaystyle f^{}(x)=\sum _{i=1}^{\ell +u}\alpha _{i}K(x_{i},x)} Using this result, it is possible to search for the optimal solution f ∗ {\displaystyle f^{}} by searching the finite-dimensional space defined by the possible choices of α i {\displaystyle \alpha _{i}} . === Functional approach of the Laplacian norm === The idea beyond the graph-Laplacian is to use neighbors to estimate the Laplacian. This method is akin to local averaging methods, that are known to scale poorly in high-dimensional problems. Indeed, the graph Laplacian is known to suffer from the curse of dimensionality. Luckily, it is possible to leverage expected smoothness of the function to estimate thanks to more advanced functional analysis. This method consists of estimating the Laplacian operator using derivatives of the kernel reading ∂ 1 , j K ( x i , x ) {\displaystyle \partial _{1,j}K(x_{i},x)} where ∂ 1 , j {\displaystyle \partial _{1,j}} denotes the partial derivatives according to the j-th coordinate of the first variable. This second approach to the Laplacian norm is to put in relation with meshfree methods, that contrast with the finite difference method in PDE. == Applications == Manifold regularization can extend a variety of algorithms that can be expressed using Tikhonov regularization, by choosing an appropriate loss function V {\displaystyle V} and hypothesis space H {\displaystyle {\mathcal {H}}} . Two commonly used examples are the families of support vector machines and regularized least squares algorithm
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