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Model-based clustering

In statistics, cluster analysis is the algorithmic grouping of objects into homogeneous groups based on numerical measurements. Model-based clustering based on a statistical model for the data, usually a mixture model. This has several advantages, including a principled statistical basis for clustering, and ways to choose the number of clusters, to choose the best clustering model, to assess the uncertainty of the clustering, and to identify outliers that do not belong to any group. == Model-based clustering == Suppose that for each of n {\displaystyle n} observations we have data on d {\displaystyle d} variables, denoted by y i = ( y i , 1 , … , y i , d ) {\displaystyle y_{i}=(y_{i,1},\ldots ,y_{i,d})} for observation i {\displaystyle i} . Then model-based clustering expresses the probability density function of y i {\displaystyle y_{i}} as a finite mixture, or weighted average of G {\displaystyle G} component probability density functions: p ( y i ) = ∑ g = 1 G τ g f g ( y i ∣ θ g ) , {\displaystyle p(y_{i})=\sum _{g=1}^{G}\tau _{g}f_{g}(y_{i}\mid \theta _{g}),} where f g {\displaystyle f_{g}} is a probability density function with parameter θ g {\displaystyle \theta _{g}} , τ g {\displaystyle \tau _{g}} is the corresponding mixture probability where ∑ g = 1 G τ g = 1 {\displaystyle \sum _{g=1}^{G}\tau _{g}=1} . Then in its simplest form, model-based clustering views each component of the mixture model as a cluster, estimates the model parameters, and assigns each observation to cluster corresponding to its most likely mixture component. === Gaussian mixture model === The most common model for continuous data is that f g {\displaystyle f_{g}} is a multivariate normal distribution with mean vector μ g {\displaystyle \mu _{g}} and covariance matrix Σ g {\displaystyle \Sigma _{g}} , so that θ g = ( μ g , Σ g ) {\displaystyle \theta _{g}=(\mu _{g},\Sigma _{g})} . This defines a Gaussian mixture model. The parameters of the model, τ g {\displaystyle \tau _{g}} and θ g {\displaystyle \theta _{g}} for g = 1 , … , G {\displaystyle g=1,\ldots ,G} , are typically estimated by maximum likelihood estimation using the expectation-maximization algorithm (EM); see also EM algorithm and GMM model. Bayesian inference is also often used for inference about finite mixture models. The Bayesian approach also allows for the case where the number of components, G {\displaystyle G} , is infinite, using a Dirichlet process prior, yielding a Dirichlet process mixture model for clustering. === Choosing the number of clusters === An advantage of model-based clustering is that it provides statistically principled ways to choose the number of clusters. Each different choice of the number of groups G {\displaystyle G} corresponds to a different mixture model. Then standard statistical model selection criteria such as the Bayesian information criterion (BIC) can be used to choose G {\displaystyle G} . The integrated completed likelihood (ICL) is a different criterion designed to choose the number of clusters rather than the number of mixture components in the model; these will often be different if highly non-Gaussian clusters are present. === Parsimonious Gaussian mixture model === For data with high dimension, d {\displaystyle d} , using a full covariance matrix for each mixture component requires estimation of many parameters, which can result in a loss of precision, generalizabity and interpretability. Thus it is common to use more parsimonious component covariance matrices exploiting their geometric interpretation. Gaussian clusters are ellipsoidal, with their volume, shape and orientation determined by the covariance matrix. Consider the eigendecomposition of a matrix Σ g = λ g D g A g D g T , {\displaystyle \Sigma _{g}=\lambda _{g}D_{g}A_{g}D_{g}^{T},} where D g {\displaystyle D_{g}} is the matrix of eigenvectors of Σ g {\displaystyle \Sigma _{g}} , A g = diag { A 1 , g , … , A d , g } {\displaystyle A_{g}={\mbox{diag}}\{A_{1,g},\ldots ,A_{d,g}\}} is a diagonal matrix whose elements are proportional to the eigenvalues of Σ g {\displaystyle \Sigma _{g}} in descending order, and λ g {\displaystyle \lambda _{g}} is the associated constant of proportionality. Then λ g {\displaystyle \lambda _{g}} controls the volume of the ellipsoid, A g {\displaystyle A_{g}} its shape, and D g {\displaystyle D_{g}} its orientation. Each of the volume, shape and orientation of the clusters can be constrained to be equal (E) or allowed to vary (V); the orientation can also be spherical, with identical eigenvalues (I). This yields 14 possible clustering models, shown in this table: It can be seen that many of these models are more parsimonious, with far fewer parameters than the unconstrained model that has 90 parameters when G = 4 {\displaystyle G=4} and d = 9 {\displaystyle d=9} . Several of these models correspond to well-known heuristic clustering methods. For example, k-means clustering is equivalent to estimation of the EII clustering model using the classification EM algorithm. The Bayesian information criterion (BIC) can be used to choose the best clustering model as well as the number of clusters. It can also be used as the basis for a method to choose the variables in the clustering model, eliminating variables that are not useful for clustering. Different Gaussian model-based clustering methods have been developed with an eye to handling high-dimensional data. These include the pgmm method, which is based on the mixture of factor analyzers model, and the HDclassif method, based on the idea of subspace clustering. The mixture-of-experts framework extends model-based clustering to include covariates. == Example == We illustrate the method with a dateset consisting of three measurements (glucose, insulin, sspg) on 145 subjects for the purpose of diagnosing diabetes and the type of diabetes present. The subjects were clinically classified into three groups: normal, chemical diabetes and overt diabetes, but we use this information only for evaluating clustering methods, not for classifying subjects. The BIC plot shows the BIC values for each combination of the number of clusters, G {\displaystyle G} , and the clustering model from the Table. Each curve corresponds to a different clustering model. The BIC favors 3 groups, which corresponds to the clinical assessment. It also favors the unconstrained covariance model, VVV. This fits the data well, because the normal patients have low values of both sspg and insulin, while the distributions of the chemical and overt diabetes groups are elongated, but in different directions. Thus the volumes, shapes and orientations of the three groups are clearly different, and so the unconstrained model is appropriate, as selected by the model-based clustering method. The classification plot shows the classification of the subjects by model-based clustering. The classification was quite accurate, with a 12% error rate as defined by the clinical classification. Other well-known clustering methods performed worse with higher error rates, such as single-linkage clustering with 46%, average link clustering with 30%, complete-linkage clustering also with 30%, and k-means clustering with 28%. == Outliers in clustering == An outlier in clustering is a data point that does not belong to any of the clusters. One way of modeling outliers in model-based clustering is to include an additional mixture component that is very dispersed, with for example a uniform distribution. Another approach is to replace the multivariate normal densities by t {\displaystyle t} -distributions, with the idea that the long tails of the t {\displaystyle t} -distribution would ensure robustness to outliers. However, this is not breakdown-robust. A third approach is the "tclust" or data trimming approach which excludes observations identified as outliers when estimating the model parameters. == Non-Gaussian clusters and merging == Sometimes one or more clusters deviate strongly from the Gaussian assumption. If a Gaussian mixture is fitted to such data, a strongly non-Gaussian cluster will often be represented by several mixture components rather than a single one. In that case, cluster merging can be used to find a better clustering. A different approach is to use mixtures of complex component densities to represent non-Gaussian clusters. == Non-continuous data == === Categorical data === Clustering multivariate categorical data is most often done using the latent class model. This assumes that the data arise from a finite mixture model, where within each cluster the variables are independent. === Mixed data === These arise when variables are of different types, such as continuous, categorical or ordinal data. A latent class model for mixed data assumes local independence between the variable. The location model relaxes the local independence assumption. The clustMD approach assumes that the observed variables are manifestations of underlying continuous Gaussian latent
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T-distributed stochastic neighbor embedding

t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in a two or three-dimensional map. It is based on Stochastic Neighbor Embedding originally developed by Geoffrey Hinton and Sam Roweis, where Laurens van der Maaten and Hinton proposed the t-distributed variant. It is a nonlinear dimensionality reduction technique for embedding high-dimensional data for visualization in a low-dimensional space of two or three dimensions. Specifically, it models each high-dimensional object by a two- or three-dimensional point in such a way that similar objects are modeled by nearby points and dissimilar objects are modeled by distant points with high probability. The t-SNE algorithm comprises two main stages. First, t-SNE constructs a probability distribution over pairs of high-dimensional objects in such a way that similar objects are assigned a higher probability while dissimilar points are assigned a lower probability. Second, t-SNE defines a similar probability distribution over the points in the low-dimensional map, and it minimizes the Kullback–Leibler divergence (KL divergence) between the two distributions with respect to the locations of the points in the map. While the original algorithm uses the Euclidean distance between objects as the base of its similarity metric, this can be changed as appropriate. A Riemannian variant is UMAP. t-SNE has been used for visualization in a wide range of applications, including genomics, computer security research, natural language processing, music analysis, cancer research, bioinformatics, geological domain interpretation, and biomedical signal processing. For a data set with n {\displaystyle n} elements, t-SNE runs in O ( n 2 ) {\displaystyle O(n^{2})} time and requires O ( n 2 ) {\displaystyle O(n^{2})} space. == Details == Given a set of N {\displaystyle N} high-dimensional objects x 1 , … , x N {\displaystyle \mathbf {x} _{1},\dots ,\mathbf {x} _{N}} , t-SNE first computes probabilities p i j {\displaystyle p_{ij}} that are proportional to the similarity of objects x i {\displaystyle \mathbf {x} _{i}} and x j {\displaystyle \mathbf {x} _{j}} , as follows. For i ≠ j {\displaystyle i\neq j} , define p j ∣ i = exp ⁡ ( − ‖ x i − x j ‖ 2 / 2 σ i 2 ) ∑ k ≠ i exp ⁡ ( − ‖ x i − x k ‖ 2 / 2 σ i 2 ) {\displaystyle p_{j\mid i}={\frac {\exp(-\lVert \mathbf {x} _{i}-\mathbf {x} _{j}\rVert ^{2}/2\sigma _{i}^{2})}{\sum _{k\neq i}\exp(-\lVert \mathbf {x} _{i}-\mathbf {x} _{k}\rVert ^{2}/2\sigma _{i}^{2})}}} and set p i ∣ i = 0 {\displaystyle p_{i\mid i}=0} . Note the above denominator ensures ∑ j p j ∣ i = 1 {\displaystyle \sum _{j}p_{j\mid i}=1} for all i {\displaystyle i} . As van der Maaten and Hinton explained: "The similarity of datapoint x j {\displaystyle x_{j}} to datapoint x i {\displaystyle x_{i}} is the conditional probability, p j | i {\displaystyle p_{j|i}} , that x i {\displaystyle x_{i}} would pick x j {\displaystyle x_{j}} as its neighbor if neighbors were picked in proportion to their probability density under a Gaussian centered at x i {\displaystyle x_{i}} ." Now define p i j = p j ∣ i + p i ∣ j 2 N {\displaystyle p_{ij}={\frac {p_{j\mid i}+p_{i\mid j}}{2N}}} This is motivated because p i {\displaystyle p_{i}} and p j {\displaystyle p_{j}} from the N samples are estimated as 1/N, so the conditional probability can be written as p i ∣ j = N p i j {\displaystyle p_{i\mid j}=Np_{ij}} and p j ∣ i = N p j i {\displaystyle p_{j\mid i}=Np_{ji}} . Since p i j = p j i {\displaystyle p_{ij}=p_{ji}} , you can obtain previous formula. Also note that p i i = 0 {\displaystyle p_{ii}=0} and ∑ i , j p i j = 1 {\displaystyle \sum _{i,j}p_{ij}=1} . The bandwidth of the Gaussian kernels σ i {\displaystyle \sigma _{i}} is set in such a way that the entropy of the conditional distribution equals a predefined entropy using the bisection method. As a result, the bandwidth is adapted to the density of the data: smaller values of σ i {\displaystyle \sigma _{i}} are used in denser parts of the data space. The entropy increases with the perplexity of this distribution P i {\displaystyle P_{i}} ; this relation is seen as P e r p ( P i ) = 2 H ( P i ) {\displaystyle Perp(P_{i})=2^{H(P_{i})}} where H ( P i ) {\displaystyle H(P_{i})} is the Shannon entropy H ( P i ) = − ∑ j p j | i log 2 ⁡ p j | i . {\displaystyle H(P_{i})=-\sum _{j}p_{j|i}\log _{2}p_{j|i}.} The perplexity is a hand-chosen parameter of t-SNE, and as the authors state, "perplexity can be interpreted as a smooth measure of the effective number of neighbors. The performance of SNE is fairly robust to changes in the perplexity, and typical values are between 5 and 50.". Since the Gaussian kernel uses the Euclidean distance ‖ x i − x j ‖ {\displaystyle \lVert x_{i}-x_{j}\rVert } , it is affected by the curse of dimensionality, and in high dimensional data when distances lose the ability to discriminate, the p i j {\displaystyle p_{ij}} become too similar (asymptotically, they would converge to a constant). It has been proposed to adjust the distances with a power transform, based on the intrinsic dimension of each point, to alleviate this. t-SNE aims to learn a d {\displaystyle d} -dimensional map y 1 , … , y N {\displaystyle \mathbf {y} _{1},\dots ,\mathbf {y} _{N}} (with y i ∈ R d {\displaystyle \mathbf {y} _{i}\in \mathbb {R} ^{d}} and d {\displaystyle d} typically chosen as 2 or 3) that reflects the similarities p i j {\displaystyle p_{ij}} as well as possible. To this end, it measures similarities q i j {\displaystyle q_{ij}} between two points in the map y i {\displaystyle \mathbf {y} _{i}} and y j {\displaystyle \mathbf {y} _{j}} , using a very similar approach. Specifically, for i ≠ j {\displaystyle i\neq j} , define q i j {\displaystyle q_{ij}} as q i j = ( 1 + ‖ y i − y j ‖ 2 ) − 1 ∑ k ∑ l ≠ k ( 1 + ‖ y k − y l ‖ 2 ) − 1 {\displaystyle q_{ij}={\frac {(1+\lVert \mathbf {y} _{i}-\mathbf {y} _{j}\rVert ^{2})^{-1}}{\sum _{k}\sum _{l\neq k}(1+\lVert \mathbf {y} _{k}-\mathbf {y} _{l}\rVert ^{2})^{-1}}}} and set q i i = 0 {\displaystyle q_{ii}=0} . Herein a heavy-tailed Student t-distribution (with one-degree of freedom, which is the same as a Cauchy distribution) is used to measure similarities between low-dimensional points in order to allow dissimilar objects to be modeled far apart in the map. The locations of the points y i {\displaystyle \mathbf {y} _{i}} in the map are determined by minimizing the (non-symmetric) Kullback–Leibler divergence of the distribution P {\displaystyle P} from the distribution Q {\displaystyle Q} , that is: K L ( P ∥ Q ) = ∑ i ≠ j p i j log ⁡ p i j q i j {\displaystyle \mathrm {KL} \left(P\parallel Q\right)=\sum _{i\neq j}p_{ij}\log {\frac {p_{ij}}{q_{ij}}}} The minimization of the Kullback–Leibler divergence with respect to the points y i {\displaystyle \mathbf {y} _{i}} is performed using gradient descent. The result of this optimization is a map that reflects the similarities between the high-dimensional inputs. == Output == While t-SNE plots often seem to display clusters, the visual clusters can be strongly influenced by the chosen parameterization (especially the perplexity) and so a good understanding of the parameters for t-SNE is needed. Such "clusters" can be shown to even appear in structured data with no clear clustering, and so may be false findings. Similarly, the size of clusters produced by t-SNE is not informative, and neither is the distance between clusters. Thus, interactive exploration may be needed to choose parameters and validate results. It has been shown that t-SNE can often recover well-separated clusters, and with special parameter choices, approximates a simple form of spectral clustering. == Software == A C++ implementation of Barnes-Hut is available on the github account of one of the original authors. The R package Rtsne implements t-SNE in R. ELKI contains tSNE, also with Barnes-Hut approximation scikit-learn, a popular machine learning library in Python implements t-SNE with both exact solutions and the Barnes-Hut approximation. Tensorboard, the visualization kit associated with TensorFlow, also implements t-SNE (online version) The Julia package TSne implements t-SNE
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IDistance

In pattern recognition, iDistance is an indexing and query processing technique for k-nearest neighbor queries on point data in multi-dimensional metric spaces. The kNN query is one of the hardest problems on multi-dimensional data, especially when the dimensionality of the data is high. iDistance is designed to process kNN queries in high-dimensional spaces efficiently and performs extremely well for skewed data distributions, which usually occur in real-life data sets. iDistance employs a two-phase search strategy involving an initial filtering of candidate regions and a subsequent refinement of results, an approach aligned with the Filter and Refine Principle (FRP). This means that the index first prunes the search space to eliminate unlikely candidates, then verifies the true nearest neighbors in a refinement step, following the general FRP paradigm used in database search algorithms. The iDistance index can also be augmented with machine learning models to learn data distributions for improved searching and storage of multi-dimensional data. == Indexing == Building the iDistance index has two steps: A number of reference points in the data space are chosen. There are various ways of choosing reference points. Using cluster centers as reference points is the most efficient way. The data points are partitioned into Voronoi cells based on well-chosen reference points. The distance between a data point and its closest reference point is calculated. This distance plus a scaling value is called the point's iDistance. By this means, points in a multi-dimensional space are mapped to one-dimensional values, and then a B+-tree can be adopted to index the points using the iDistance as the key. The figure on the right shows an example where three reference points (O1, O2, O3) are chosen. The data points are then mapped to a one-dimensional space and indexed in a B+-tree. Various extensions have been proposed to make the selection of reference points for effective query performance, including employing machine learning to learn the identification of reference points. == Query processing == To process a kNN query, the query is mapped to a number of one-dimensional range queries, which can be processed efficiently on a B+-tree. In the above figure, the query Q is mapped to a value in the B+-tree while the kNN search ``sphere" is mapped to a range in the B+-tree. The search sphere expands gradually until the k NNs are found. This corresponds to gradually expanding range searches in the B+-tree. The iDistance technique can be viewed as a way of accelerating the sequential scan. Instead of scanning records from the beginning to the end of the data file, the iDistance starts the scan from spots where the nearest neighbors can be obtained early with a very high probability. == Applications == The iDistance has been used in many applications including Image retrieval Video indexing Similarity search in P2P systems Mobile computing Recommender system == Historical background == The iDistance was first proposed by Cui Yu, Beng Chin Ooi, Kian-Lee Tan and H. V. Jagadish in 2001. Later, together with Rui Zhang, they improved the technique and performed a more comprehensive study on it in 2005.
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Prototype methods

Prototype methods are machine learning methods that use data prototypes. A data prototype is a data value that reflects other values in its class, e.g., the centroid in a K-means clustering problem. == Methods == The following are some prototype methods K-means clustering Learning vector quantization (LVQ) Gaussian mixtures == Related Methods == While K-nearest neighbor's does not use prototypes, it is similar to prototype methods like K-means clustering.
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Algorithmic inference

Algorithmic inference gathers new developments in the statistical inference methods made feasible by the powerful computing devices widely available to any data analyst. Cornerstones in this field are computational learning theory, granular computing, bioinformatics, and, long ago, structural probability (Fraser 1966). The main focus is on the algorithms which compute statistics rooting the study of a random phenomenon, along with the amount of data they must feed on to produce reliable results. This shifts the interest of mathematicians from the study of the distribution laws to the functional properties of the statistics, and the interest of computer scientists from the algorithms for processing data to the information they process. == The Fisher parametric inference problem == Concerning the identification of the parameters of a distribution law, the mature reader may recall lengthy disputes in the mid 20th century about the interpretation of their variability in terms of fiducial distribution (Fisher 1956), structural probabilities (Fraser 1966), priors/posteriors (Ramsey 1925), and so on. From an epistemology viewpoint, this entailed a companion dispute as to the nature of probability: is it a physical feature of phenomena to be described through random variables or a way of synthesizing data about a phenomenon? Opting for the latter, Fisher defines a fiducial distribution law of parameters of a given random variable that he deduces from a sample of its specifications. With this law he computes, for instance "the probability that μ (mean of a Gaussian variable – omeur note) is less than any assigned value, or the probability that it lies between any assigned values, or, in short, its probability distribution, in the light of the sample observed". == The classic solution == Fisher fought hard to defend the difference and superiority of his notion of parameter distribution in comparison to analogous notions, such as Bayes' posterior distribution, Fraser's constructive probability and Neyman's confidence intervals. For half a century, Neyman's confidence intervals won out for all practical purposes, crediting the phenomenological nature of probability. With this perspective, when you deal with a Gaussian variable, its mean μ is fixed by the physical features of the phenomenon you are observing, where the observations are random operators, hence the observed values are specifications of a random sample. Because of their randomness, you may compute from the sample specific intervals containing the fixed μ with a given probability that you denote confidence. === Example === Let X be a Gaussian variable with parameters μ {\displaystyle \mu } and σ 2 {\displaystyle \sigma ^{2}} and { X 1 , … , X m } {\displaystyle \{X_{1},\ldots ,X_{m}\}} a sample drawn from it. Working with statistics S μ = ∑ i = 1 m X i {\displaystyle S_{\mu }=\sum _{i=1}^{m}X_{i}} and S σ 2 = ∑ i = 1 m ( X i − X ¯ ) 2 , where X ¯ = S μ m {\displaystyle S_{\sigma ^{2}}=\sum _{i=1}^{m}(X_{i}-{\overline {X}})^{2},{\text{ where }}{\overline {X}}={\frac {S_{\mu }}{m}}} is the sample mean, we recognize that T = S μ − m μ S σ 2 m − 1 m = X ¯ − μ S σ 2 / ( m ( m − 1 ) ) {\displaystyle T={\frac {S_{\mu }-m\mu }{\sqrt {S_{\sigma ^{2}}}}}{\sqrt {\frac {m-1}{m}}}={\frac {{\overline {X}}-\mu }{\sqrt {S_{\sigma ^{2}}/(m(m-1))}}}} follows a Student's t distribution (Wilks 1962) with parameter (degrees of freedom) m − 1, so that f T ( t ) = Γ ( m / 2 ) Γ ( ( m − 1 ) / 2 ) 1 π ( m − 1 ) ( 1 + t 2 m − 1 ) m / 2 . {\displaystyle f_{T}(t)={\frac {\Gamma (m/2)}{\Gamma ((m-1)/2)}}{\frac {1}{\sqrt {\pi (m-1)}}}\left(1+{\frac {t^{2}}{m-1}}\right)^{m/2}.} Gauging T between two quantiles and inverting its expression as a function of μ {\displaystyle \mu } you obtain confidence intervals for μ {\displaystyle \mu } . With the sample specification: x = { 7.14 , 6.3 , 3.9 , 6.46 , 0.2 , 2.94 , 4.14 , 4.69 , 6.02 , 1.58 } {\displaystyle \mathbf {x} =\{7.14,6.3,3.9,6.46,0.2,2.94,4.14,4.69,6.02,1.58\}} having size m = 10, you compute the statistics s μ = 43.37 {\displaystyle s_{\mu }=43.37} and s σ 2 = 46.07 {\displaystyle s_{\sigma ^{2}}=46.07} , and obtain a 0.90 confidence interval for μ {\displaystyle \mu } with extremes (3.03, 5.65). == Inferring functions with the help of a computer == From a modeling perspective the entire dispute looks like a chicken-egg dilemma: either fixed data by first and probability distribution of their properties as a consequence, or fixed properties by first and probability distribution of the observed data as a corollary. The classic solution has one benefit and one drawback. The former was appreciated particularly back when people still did computations with sheet and pencil. Per se, the task of computing a Neyman confidence interval for the fixed parameter θ is hard: you do not know θ, but you look for disposing around it an interval with a possibly very low probability of failing. The analytical solution is allowed for a very limited number of theoretical cases. Vice versa a large variety of instances may be quickly solved in an approximate way via the central limit theorem in terms of confidence interval around a Gaussian distribution – that's the benefit. The drawback is that the central limit theorem is applicable when the sample size is sufficiently large. Therefore, it is less and less applicable with the sample involved in modern inference instances. The fault is not in the sample size on its own part. Rather, this size is not sufficiently large because of the complexity of the inference problem. With the availability of large computing facilities, scientists refocused from isolated parameters inference to complex functions inference, i.e. re sets of highly nested parameters identifying functions. In these cases we speak about learning of functions (in terms for instance of regression, neuro-fuzzy system or computational learning) on the basis of highly informative samples. A first effect of having a complex structure linking data is the reduction of the number of sample degrees of freedom, i.e. the burning of a part of sample points, so that the effective sample size to be considered in the central limit theorem is too small. Focusing on the sample size ensuring a limited learning error with a given confidence level, the consequence is that the lower bound on this size grows with complexity indices such as VC dimension or detail of a class to which the function we want to learn belongs. === Example === A sample of 1,000 independent bits is enough to ensure an absolute error of at most 0.081 on the estimation of the parameter p of the underlying Bernoulli variable with a confidence of at least 0.99. The same size cannot guarantee a threshold less than 0.088 with the same confidence 0.99 when the error is identified with the probability that a 20-year-old man living in New York does not fit the ranges of height, weight and waistline observed on 1,000 Big Apple inhabitants. The accuracy shortage occurs because both the VC dimension and the detail of the class of parallelepipeds, among which the one observed from the 1,000 inhabitants' ranges falls, are equal to 6. == The general inversion problem solving the Fisher question == With insufficiently large samples, the approach: fixed sample – random properties suggests inference procedures in three steps: === Definition === For a random variable and a sample drawn from it a compatible distribution is a distribution having the same sampling mechanism M X = ( Z , g θ ) {\displaystyle {\mathcal {M}}_{X}=(Z,g_{\boldsymbol {\theta }})} of X with a value θ {\displaystyle {\boldsymbol {\theta }}} of the random parameter Θ {\displaystyle \mathbf {\Theta } } derived from a master equation rooted on a well-behaved statistic s. === Example === You may find the distribution law of the Pareto parameters A and K as an implementation example of the population bootstrap method as in the figure on the left. Implementing the twisting argument method, you get the distribution law F M ( μ ) {\displaystyle F_{M}(\mu )} of the mean M of a Gaussian variable X on the basis of the statistic s M = ∑ i = 1 m x i {\textstyle s_{M}=\sum _{i=1}^{m}x_{i}} when Σ 2 {\displaystyle \Sigma ^{2}} is known to be equal to σ 2 {\displaystyle \sigma ^{2}} (Apolloni, Malchiodi & Gaito 2006). Its expression is: F M ( μ ) = Φ ( m μ − s M σ m ) , {\displaystyle F_{M}(\mu )=\Phi {\left({\frac {m\mu -s_{M}}{\sigma {\sqrt {m}}}}\right)},} shown in the figure on the right, where Φ {\displaystyle \Phi } is the cumulative distribution function of a standard normal distribution. Computing a confidence interval for M given its distribution function is straightforward: we need only find two quantiles (for instance δ / 2 {\displaystyle \delta /2} and 1 − δ / 2 {\displaystyle 1-\delta /2} quantiles in case we are interested in a confidence interval of level δ symmetric in the tail's probabilities) as indicated on the left in the diagram showing the behavior of
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Grammatical evolution

Grammatical evolution (GE) is a genetic programming (GP) technique (or approach) from evolutionary computation pioneered by Conor Ryan, JJ Collins and Michael O'Neill in 1998 at the BDS Group in the University of Limerick. As in any other GP approach, the objective is to find an executable program, program fragment, or function, which will achieve a good fitness value for a given objective function. In most published work on GP, a LISP-style tree-structured expression is directly manipulated, whereas GE applies genetic operators to an integer string, subsequently mapped to a program (or similar) through the use of a grammar, which is typically expressed in Backus–Naur form. One of the benefits of GE is that this mapping simplifies the application of search to different programming languages and other structures. == Problem addressed == In type-free, conventional Koza-style GP, the function set must meet the requirement of closure: all functions must be capable of accepting as their arguments the output of all other functions in the function set. Usually, this is implemented by dealing with a single data-type such as double-precision floating point. While modern Genetic Programming frameworks support typing, such type-systems have limitations that Grammatical Evolution does not suffer from. == GE's solution == GE offers a solution to the single-type limitation by evolving solutions according to a user-specified grammar (usually a grammar in Backus-Naur form). Therefore, the search space can be restricted, and domain knowledge of the problem can be incorporated. The inspiration for this approach comes from a desire to separate the "genotype" from the "phenotype": in GP, the objects the search algorithm operates on and what the fitness evaluation function interprets are one and the same. In contrast, GE's "genotypes" are ordered lists of integers which code for selecting rules from the provided context-free grammar. The phenotype, however, is the same as in Koza-style GP: a tree-like structure that is evaluated recursively. This model is more in line with how genetics work in nature, where there is a separation between an organism's genotype and the final expression of phenotype in proteins, etc. Separating genotype and phenotype allows a modular approach. In particular, the search portion of the GE paradigm needn't be carried out by any one particular algorithm or method. Observe that the objects GE performs search on are the same as those used in genetic algorithms. This means, in principle, that any existing genetic algorithm package, such as the popular GAlib, can be used to carry out the search, and a developer implementing a GE system need only worry about carrying out the mapping from list of integers to program tree. It is also in principle possible to perform the search using some other method, such as particle swarm optimization (see the remark below); the modular nature of GE creates many opportunities for hybrids as the problem of interest to be solved dictates. Brabazon and O'Neill have successfully applied GE to predicting corporate bankruptcy, forecasting stock indices, bond credit ratings, and other financial applications. GE has also been used with a classic predator-prey model to explore the impact of parameters such as predator efficiency, niche number, and random mutations on ecological stability. It is possible to structure a GE grammar that for a given function/terminal set is equivalent to genetic programming. == Criticism == Despite its successes, GE has been the subject of some criticism. One issue is that as a result of its mapping operation, GE's genetic operators do not achieve high locality which is a highly regarded property of genetic operators in evolutionary algorithms. == Variants == Although GE was originally described in terms of using an Evolutionary Algorithm, specifically, a Genetic Algorithm, other variants exist. For example, GE researchers have experimented with using particle swarm optimization to carry out the searching instead of genetic algorithms with results comparable to that of normal GE; this is referred to as a "grammatical swarm"; using only the basic PSO model it has been found that PSO is probably equally capable of carrying out the search process in GE as simple genetic algorithms are. (Although PSO is normally a floating-point search paradigm, it can be discretized, e.g., by simply rounding each vector to the nearest integer, for use with GE.) Yet another possible variation that has been experimented with in the literature is attempting to encode semantic information in the grammar in order to further bias the search process. Other work showed that, with biased grammars that leverage domain knowledge, even random search can be used to drive GE. == Related work == GE was originally a combination of the linear representation as used by the Genetic Algorithm for Developing Software (GADS) and Backus Naur Form grammars, which were originally used in tree-based GP by Wong and Leung in 1995 and Whigham in 1996. Other related work noted in the original GE paper was that of Frederic Gruau, who used a conceptually similar "embryonic" approach, as well as that of Keller and Banzhaf, which similarly used linear genomes. == Implementations == There are several implementations of GE. These include the following.
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GraphLab

Turi is a graph-based, high performance, distributed computation framework written in C++. The GraphLab project was started by Prof. Carlos Guestrin of Carnegie Mellon University in 2009. It is an open source project that uses the Apache License. While GraphLab was originally developed for machine learning tasks, it has also been developed for other data-mining tasks. == Motivation == As the amounts of collected data and computing power grow (multicore, GPUs, clusters, clouds), modern datasets no longer fit into one computing node. Efficient distributed parallel algorithms for handling large-scale data are required. The GraphLab framework is a parallel programming abstraction targeted for sparse iterative graph algorithms. GraphLab provides a programming interface, allowing deployment of distributed machine learning algorithms. The main design considerations behind the design of GraphLab are: Sparse data with local dependencies Iterative algorithms Potentially asynchronous execution == GraphLab toolkits == On top of GraphLab, several implemented libraries of algorithms: Topic modeling - contains applications like LDA, which can be used to cluster documents and extract topical representations. Graph analytics - contains applications like pagerank and triangle counting, which can be applied to general graphs to estimate community structure. Clustering - contains standard data clustering tools such as Kmeans Collaborative filtering - contains a collection of applications used to make predictions about users interests and factorize large matrices. Graphical models - contains tools for making joint predictions about collections of related random variables. Computer vision - contains a collection of tools for reasoning about images. == Turi == Turi (formerly called Dato and before that GraphLab Inc.) is a company that was founded by Prof. Carlos Guestrin from University of Washington in May 2013 to continue development support of the GraphLab open source project. Dato Inc. raised a $6.75M Series A from Madrona Venture Group and New Enterprise Associates (NEA). They raised a $18.5M Series B from Vulcan Capital and Opus Capital, with participation from Madrona and NEA. On August 5, 2016, Turi was acquired by Apple Inc. for $200,000,000.
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Multi-surface method

The multi-surface method (MSM) is a form of decision making using the concept of piecewise-linear separability of datasets to categorize data. == Introduction == Two datasets are linearly separable if their convex hulls do not intersect. The method may be formulated as a feedforward neural network with weights that are trained via linear programming. Comparisons between neural networks trained with the MSM versus backpropagation show MSM is better able to classify data. The decision problem associated linear program for the MSM is NP-complete. == Mathematical formulation == Given two finite disjoint point sets A , B ∈ R n {\displaystyle {\mathcal {A,B}}\in \mathbb {R} ^{n}} , find a discriminant, f : R n → R {\displaystyle f:\mathbb {R} ^{n}\to \mathbb {R} } such that f ( A ) > 0 , f ( B ) ≤ 0 {\displaystyle f({\mathcal {A}})>0,f({\mathcal {B}})\leq 0} . If the intersection of convex hulls of the two sets is the empty set, then it is possible to use a single linear program to obtain a linear discriminant of the form, f ( x ) = c x + γ {\displaystyle f(x)=cx+\gamma } . Usually, in real applications, the sets' convex hulls do intersect, and a (often non-convex) piecewise-linear discriminant can be used, through the use of several linear programs.
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Hybrid intelligent system

Hybrid intelligent system denotes a software system which employs, in parallel, a combination of methods and techniques from artificial intelligence subfields, such as: Neuro-symbolic systems Neuro-fuzzy systems Hybrid connectionist-symbolic models Fuzzy expert systems Connectionist expert systems Evolutionary neural networks Genetic fuzzy systems Rough fuzzy hybridization Reinforcement learning with fuzzy, neural, or evolutionary methods as well as symbolic reasoning methods. From the cognitive science perspective, every natural intelligent system is hybrid because it performs mental operations on both the symbolic and subsymbolic levels. For the past few years, there has been an increasing discussion of the importance of A.I. Systems Integration. Based on notions that there have already been created simple and specific AI systems (such as systems for computer vision, speech synthesis, etc., or software that employs some of the models mentioned above) and now is the time for integration to create broad AI systems. Proponents of this approach are researchers such as Marvin Minsky, Ron Sun, Aaron Sloman, Angelo Dalli and Michael A. Arbib. An example hybrid is a hierarchical control system in which the lowest, reactive layers are sub-symbolic. The higher layers, having relaxed time constraints, are capable of reasoning from an abstract world model and performing planning (even by hybrid wisdom). Intelligent systems usually rely on hybrid reasoning processes, which include induction, deduction, abduction and reasoning by analogy.
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Oja's rule

Oja's learning rule, or simply Oja's rule, named after Finnish computer scientist Erkki Oja (Finnish pronunciation: [ˈojɑ], AW-yuh), is a model of how neurons in the brain or in artificial neural networks change connection strength, or learn, over time. It is a modification of the standard Hebb's Rule that, through multiplicative normalization, solves all stability problems and generates an algorithm for principal components analysis. This is a computational form of an effect which is believed to happen in biological neurons. == Theory == Oja's rule requires a number of simplifications to derive, but in its final form it is demonstrably stable, unlike Hebb's rule. It is a single-neuron special case of the Generalized Hebbian Algorithm. However, Oja's rule can also be generalized in other ways to varying degrees of stability and success. === Formula === Consider a simplified model of a neuron y {\displaystyle y} that returns a linear combination of its inputs x using presynaptic weights w: y ( x ) = ∑ j = 1 m x j w j {\displaystyle \,y(\mathbf {x} )~=~\sum _{j=1}^{m}x_{j}w_{j}} Oja's rule defines the change in presynaptic weights w given the output response y {\displaystyle y} of a neuron to its inputs x to be Δ w = w n + 1 − w n = η y n ( x n − y n w n ) , {\displaystyle \,\Delta \mathbf {w} ~=~\mathbf {w} _{n+1}-\mathbf {w} _{n}~=~\eta \,y_{n}(\mathbf {x} _{n}-y_{n}\mathbf {w} _{n}),} where η is the learning rate which can also change with time. Note that the bold symbols are vectors and n defines a discrete time iteration. The rule can also be made for continuous iterations as d w d t = η y ( t ) ( x ( t ) − y ( t ) w ( t ) ) . {\displaystyle \,{\frac {d\mathbf {w} }{dt}}~=~\eta \,y(t)(\mathbf {x} (t)-y(t)\mathbf {w} (t)).} === Derivation === The simplest learning rule known is Hebb's rule, which states in conceptual terms that neurons that fire together, wire together. In component form as a difference equation, it is written Δ w = η y ( x n ) x n {\displaystyle \,\Delta \mathbf {w} ~=~\eta \,y(\mathbf {x} _{n})\mathbf {x} _{n}} , or in scalar form with implicit n-dependence, w i ( n + 1 ) = w i ( n ) + η y ( x ) x i {\displaystyle \,w_{i}(n+1)~=~w_{i}(n)+\eta \,y(\mathbf {x} )x_{i}} , where y(xn) is again the output, this time explicitly dependent on its input vector x. Hebb's rule has synaptic weights approaching infinity with a positive learning rate. We can stop this by normalizing the weights so that each weight's magnitude is restricted between 0, corresponding to no weight, and 1, corresponding to being the only input neuron with any weight. We do this by normalizing the weight vector to be of length one: w i ( n + 1 ) = w i ( n ) + η y ( x ) x i ( ∑ j = 1 m [ w j ( n ) + η y ( x ) x j ] p ) 1 / p {\displaystyle \,w_{i}(n+1)~=~{\frac {w_{i}(n)+\eta \,y(\mathbf {x} )x_{i}}{\left(\sum _{j=1}^{m}[w_{j}(n)+\eta \,y(\mathbf {x} )x_{j}]^{p}\right)^{1/p}}}} . Note that in Oja's original paper, p=2, corresponding to quadrature (root sum of squares), which is the familiar Cartesian normalization rule. However, any type of normalization, even linear, will give the same result without loss of generality. For a small learning rate | η | ≪ 1 {\displaystyle |\eta |\ll 1} the equation can be expanded as a Power series in η {\displaystyle \eta } . w i ( n + 1 ) = w i ( n ) ( ∑ j w j p ( n ) ) 1 / p + η ( y x i ( ∑ j w j p ( n ) ) 1 / p − w i ( n ) ∑ j y x j w j p − 1 ( n ) ( ∑ j w j p ( n ) ) ( 1 + 1 / p ) ) + O ( η 2 ) {\displaystyle \,w_{i}(n+1)~=~{\frac {w_{i}(n)}{\left(\sum _{j}w_{j}^{p}(n)\right)^{1/p}}}~+~\eta \left({\frac {yx_{i}}{\left(\sum _{j}w_{j}^{p}(n)\right)^{1/p}}}-{\frac {w_{i}(n)\sum _{j}yx_{j}w_{j}^{p-1}(n)}{\left(\sum _{j}w_{j}^{p}(n)\right)^{(1+1/p)}}}\right)~+~O(\eta ^{2})} . For small η, our higher-order terms O(η2) go to zero. We again make the specification of a linear neuron, that is, the output of the neuron is equal to the sum of the product of each input and its synaptic weight to the power of p-1, which in the case of p=2 is synaptic weight itself, or y ( x ) = ∑ j = 1 m x j w j p − 1 {\displaystyle \,y(\mathbf {x} )~=~\sum _{j=1}^{m}x_{j}w_{j}^{p-1}} . We also specify that our weights normalize to 1, which will be a necessary condition for stability, so | w | = ( ∑ j = 1 m w j p ) 1 / p = 1 {\displaystyle \,|\mathbf {w} |~=~\left(\sum _{j=1}^{m}w_{j}^{p}\right)^{1/p}~=~1} , which, when substituted into our expansion, gives Oja's rule, or w i ( n + 1 ) = w i ( n ) + η y ( x i − w i ( n ) y ) {\displaystyle \,w_{i}(n+1)~=~w_{i}(n)+\eta \,y(x_{i}-w_{i}(n)y)} . === Stability and PCA === In analyzing the convergence of a single neuron evolving by Oja's rule, one extracts the first principal component, or feature, of a data set. Furthermore, with extensions using the Generalized Hebbian Algorithm, one can create a multi-Oja neural network that can extract as many features as desired, allowing for principal components analysis. A principal component aj is extracted from a dataset x through some associated vector qj, or aj = qj⋅x, and we can restore our original dataset by taking x = ∑ j a j q j {\displaystyle \mathbf {x} ~=~\sum _{j}a_{j}\mathbf {q} _{j}} . In the case of a single neuron trained by Oja's rule, we find the weight vector converges to q1, or the first principal component, as time or number of iterations approaches infinity. We can also define, given a set of input vectors Xi, that its correlation matrix Rij = XiXj has an associated eigenvector given by qj with eigenvalue λj. The variance of outputs of our Oja neuron σ2(n) = ⟨y2(n)⟩ then converges with time iterations to the principal eigenvalue, or lim n → ∞ σ 2 ( n ) = λ 1 {\displaystyle \lim _{n\rightarrow \infty }\sigma ^{2}(n)~=~\lambda _{1}} . These results are derived using Lyapunov function analysis, and they show that Oja's neuron necessarily converges on strictly the first principal component if certain conditions are met in our original learning rule. Most importantly, our learning rate η is allowed to vary with time, but only such that its sum is divergent but its power sum is convergent, that is ∑ n = 1 ∞ η ( n ) = ∞ , ∑ n = 1 ∞ η ( n ) p < ∞ , p > 1 {\displaystyle \sum _{n=1}^{\infty }\eta (n)=\infty ,~~~\sum _{n=1}^{\infty }\eta (n)^{p}<\infty ,~~~p>1} . Our output activation function y(x(n)) is also allowed to be nonlinear and nonstatic, but it must be continuously differentiable in both x and w and have derivatives bounded in time. == Applications == Oja's rule was originally described in Oja's 1982 paper, but the principle of self-organization to which it is applied is first attributed to Alan Turing in 1952. PCA has also had a long history of use before Oja's rule formalized its use in network computation in 1989. The model can thus be applied to any problem of self-organizing mapping, in particular those in which feature extraction is of primary interest. Therefore, Oja's rule has an important place in image and speech processing. It is also useful as it expands easily to higher dimensions of processing, thus being able to integrate multiple outputs quickly. A canonical example is its use in binocular vision. === Biology and Oja's subspace rule === There is clear evidence for both long-term potentiation and long-term depression in biological neural networks, along with a normalization effect in both input weights and neuron outputs. However, while there is no direct experimental evidence yet of Oja's rule active in a biological neural network, a biophysical derivation of a generalization of the rule is possible. Such a derivation requires retrograde signalling from the postsynaptic neuron, which is biologically plausible (see neural backpropagation), and takes the form of Δ w i j ∝ ⟨ x i y j ⟩ − ϵ ⟨ ( c p r e ∗ ∑ k w i k y k ) ⋅ ( c p o s t ∗ y j ) ⟩ , {\displaystyle \Delta w_{ij}~\propto ~\langle x_{i}y_{j}\rangle -\epsilon \left\langle \left(c_{\mathrm {pre} }\sum _{k}w_{ik}y_{k}\right)\cdot \left(c_{\mathrm {post} }y_{j}\right)\right\rangle ,} where as before wij is the synaptic weight between the ith input and jth output neurons, x is the input, y is the postsynaptic output, and we define ε to be a constant analogous the learning rate, and cpre and cpost are presynaptic and postsynaptic functions that model the weakening of signals over time. Note that the angle brackets denote the average and the ∗ operator is a convolution. By taking the pre- and post-synaptic functions into frequency space and combining integration terms with the convolution, we find that this gives an arbitrary-dimensional generalization of Oja's rule known as Oja's Subspace, namely Δ w = C x ⋅ w − w ⋅ C y . {\displaystyle \Delta w~=~Cx\cdot w-w\cdot Cy.}
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Fitness approximation

Fitness approximation aims to approximate the objective or fitness functions in evolutionary optimization by building up machine learning models based on data collected from numerical simulations or physical experiments. The machine learning models for fitness approximation are also known as meta-models or surrogates, and evolutionary optimization based on approximated fitness evaluations are also known as surrogate-assisted evolutionary approximation. Fitness approximation in evolutionary optimization can be seen as a sub-area of data-driven evolutionary optimization. == Approximate models in function optimization == === Motivation === In many real-world optimization problems including engineering problems, the number of fitness function evaluations needed to obtain a good solution dominates the optimization cost. In order to obtain efficient optimization algorithms, it is crucial to use prior information gained during the optimization process. Conceptually, a natural approach to utilizing the known prior information is building a model of the fitness function to assist in the selection of candidate solutions for evaluation. A variety of techniques for constructing such a model, often also referred to as surrogates, metamodels or approximation models – for computationally expensive optimization problems have been considered. === Approaches === Common approaches to constructing approximate models based on learning and interpolation from known fitness values of a small population include: Low-degree polynomials and regression models Fourier surrogate modeling Artificial neural networks including Multilayer perceptrons Radial basis function network Support vector machines Due to the limited number of training samples and high dimensionality encountered in engineering design optimization, constructing a globally valid approximate model remains difficult. As a result, evolutionary algorithms using such approximate fitness functions may converge to local optima. Therefore, it can be beneficial to selectively use the original fitness function together with the approximate model.
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Santa Fe Trail problem

The Santa Fe Trail problem is a genetic programming exercise in which artificial ants search for food pellets according to a programmed set of instructions. The layout of food pellets in the Santa Fe Trail problem has become a standard for comparing different genetic programming algorithms and solutions. One method for programming and testing algorithms on the Santa Fe Trail problem is by using the NetLogo application. There is at least one case of a student creating a Lego robotic ant to solve the problem.
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Eager learning

In artificial intelligence, eager learning is a learning method in which the system tries to construct a general, input-independent target function during training of the system, as opposed to lazy learning, where generalization beyond the training data is delayed until a query is made to the system. The main advantage gained in employing an eager learning method, such as an artificial neural network, is that the target function will be approximated globally during training, thus requiring much less space than using a lazy learning system. Eager learning systems also deal much better with noise in the training data. Eager learning is an example of offline learning, in which post-training queries to the system have no effect on the system itself, and thus the same query to the system will always produce the same result. The main disadvantage with eager learning is that it is generally unable to provide good local approximations in the target function.
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Sparse PCA

Sparse principal component analysis (SPCA or sparse PCA) is a technique used in statistical analysis and, in particular, in the analysis of multivariate data sets. It extends the classic method of principal component analysis (PCA) for the reduction of dimensionality of data by introducing sparsity structures to the input variables. A particular disadvantage of ordinary PCA is that the principal components are usually linear combinations of all input variables. SPCA overcomes this disadvantage by finding components that are linear combinations of just a few input variables (SPCs). This means that some of the coefficients of the linear combinations defining the SPCs, called loadings, are equal to zero. The number of nonzero loadings is called the cardinality of the SPC. == Mathematical formulation == Consider a data matrix, X {\displaystyle X} , where each of the p {\displaystyle p} columns represent an input variable, and each of the n {\displaystyle n} rows represents an independent sample from data population. One assumes each column of X {\displaystyle X} has mean zero, otherwise one can subtract column-wise mean from each element of X {\displaystyle X} . Let Σ = 1 n − 1 X ⊤ X {\displaystyle \Sigma ={\frac {1}{n-1}}X^{\top }X} be the empirical covariance matrix of X {\displaystyle X} , which has dimension p × p {\displaystyle p\times p} . Given an integer k {\displaystyle k} with 1 ≤ k ≤ p {\displaystyle 1\leq k\leq p} , the sparse PCA problem can be formulated as maximizing the variance along a direction represented by vector v ∈ R p {\displaystyle v\in \mathbb {R} ^{p}} while constraining its cardinality: max v T Σ v subject to ‖ v ‖ 2 = 1 ‖ v ‖ 0 ≤ k . {\displaystyle {\begin{aligned}\max \quad &v^{T}\Sigma v\\{\text{subject to}}\quad &\left\Vert v\right\Vert _{2}=1\\&\left\Vert v\right\Vert _{0}\leq k.\end{aligned}}} Eq. 1 The first constraint specifies that v is a unit vector. In the second constraint, ‖ v ‖ 0 {\displaystyle \left\Vert v\right\Vert _{0}} represents the ℓ 0 {\displaystyle \ell _{0}} pseudo-norm of v, which is defined as the number of its non-zero components. So the second constraint specifies that the number of non-zero components in v is less than or equal to k, which is typically an integer that is much smaller than dimension p. The optimal value of Eq. 1 is known as the k-sparse largest eigenvalue. If one takes k=p, the problem reduces to the ordinary PCA, and the optimal value becomes the largest eigenvalue of covariance matrix Σ. After finding the optimal solution v, one deflates Σ to obtain a new matrix Σ 1 = Σ − ( v T Σ v ) v v T , {\displaystyle \Sigma _{1}=\Sigma -(v^{T}\Sigma v)vv^{T},} and iterate this process to obtain further principal components. However, unlike PCA, sparse PCA cannot guarantee that different principal components are orthogonal. In order to achieve orthogonality, additional constraints must be enforced. The following equivalent definition is in matrix form. Let V {\displaystyle V} be a p×p symmetric matrix, one can rewrite the sparse PCA problem as max T r ( Σ V ) subject to T r ( V ) = 1 ‖ V ‖ 0 ≤ k 2 R a n k ( V ) = 1 , V ⪰ 0. {\displaystyle {\begin{aligned}\max \quad &Tr(\Sigma V)\\{\text{subject to}}\quad &Tr(V)=1\\&\Vert V\Vert _{0}\leq k^{2}\\&Rank(V)=1,V\succeq 0.\end{aligned}}} Eq. 2 Tr is the matrix trace, and ‖ V ‖ 0 {\displaystyle \Vert V\Vert _{0}} represents the non-zero elements in matrix V. The last line specifies that V has matrix rank one and is positive semidefinite. The last line means that one has V = v v T {\displaystyle V=vv^{T}} , so Eq. 2 is equivalent to Eq. 1. Moreover, the rank constraint in this formulation is actually redundant, and therefore sparse PCA can be cast as the following mixed-integer semidefinite program max T r ( Σ V ) subject to T r ( V ) = 1 | V i , i | ≤ z i , ∀ i ∈ { 1 , . . . , p } , | V i , j | ≤ 1 2 z i , ∀ i , j ∈ { 1 , . . . , p } : i ≠ j , V ⪰ 0 , z ∈ { 0 , 1 } p , ∑ i z i ≤ k {\displaystyle {\begin{aligned}\max \quad &Tr(\Sigma V)\\{\text{subject to}}\quad &Tr(V)=1\\&\vert V_{i,i}\vert \leq z_{i},\forall i\in \{1,...,p\},\vert V_{i,j}\vert \leq {\frac {1}{2}}z_{i},\forall i,j\in \{1,...,p\}:i\neq j,\\&V\succeq 0,z\in \{0,1\}^{p},\sum _{i}z_{i}\leq k\end{aligned}}} Eq. 3 Because of the cardinality constraint, the maximization problem is hard to solve exactly, especially when dimension p is high. In fact, the sparse PCA problem in Eq. 1 is NP-hard in the strong sense. == Computational considerations == As most sparse problems, variable selection in SPCA is a computationally intractable non-convex NP-hard problem, therefore greedy sub-optimal algorithms are often employed to find solutions. Note also that SPCA introduces hyperparameters quantifying in what capacity large parameter values are penalized. These might need tuning to achieve satisfactory performance, thereby adding to the total computational cost. == Algorithms for SPCA == Several alternative approaches (of Eq. 1) have been proposed, including a regression framework, a penalized matrix decomposition framework, a convex relaxation/semidefinite programming framework, a generalized power method framework an alternating maximization framework forward-backward greedy search and exact methods using branch-and-bound techniques, a certifiably optimal branch-and-bound approach Bayesian formulation framework. A certifiably optimal mixed-integer semidefinite branch-and-cut approach The methodological and theoretical developments of Sparse PCA as well as its applications in scientific studies are recently reviewed in a survey paper. === Notes on Semidefinite Programming Relaxation === It has been proposed that sparse PCA can be approximated by semidefinite programming (SDP). If one drops the rank constraint and relaxes the cardinality constraint by a 1-norm convex constraint, one gets a semidefinite programming relaxation, which can be solved efficiently in polynomial time: max T r ( Σ V ) subject to T r ( V ) = 1 1 T | V | 1 ≤ k V ⪰ 0. {\displaystyle {\begin{aligned}\max \quad &Tr(\Sigma V)\\{\text{subject to}}\quad &Tr(V)=1\\&\mathbf {1} ^{T}|V|\mathbf {1} \leq k\\&V\succeq 0.\end{aligned}}} Eq. 3 In the second constraint, 1 {\displaystyle \mathbf {1} } is a p×1 vector of ones, and |V| is the matrix whose elements are the absolute values of the elements of V. The optimal solution V {\displaystyle V} to the relaxed problem Eq. 3 is not guaranteed to have rank one. In that case, V {\displaystyle V} can be truncated to retain only the dominant eigenvector. While the semidefinite program does not scale beyond n=300 covariates, it has been shown that a second-order cone relaxation of the semidefinite relaxation is almost as tight and successfully solves problems with n=1000s of covariates == Applications == === Financial Data Analysis === Suppose ordinary PCA is applied to a dataset where each input variable represents a different asset, it may generate principal components that are weighted combination of all the assets. In contrast, sparse PCA would produce principal components that are weighted combination of only a few input assets, so one can easily interpret its meaning. Furthermore, if one uses a trading strategy based on these principal components, fewer assets imply less transaction costs. === Biology === Consider a dataset where each input variable corresponds to a specific gene. Sparse PCA can produce a principal component that involves only a few genes, so researchers can focus on these specific genes for further analysis. === High-dimensional Hypothesis Testing === Contemporary datasets often have the number of input variables ( p {\displaystyle p} ) comparable with or even much larger than the number of samples ( n {\displaystyle n} ). It has been shown that if p / n {\displaystyle p/n} does not converge to zero, the classical PCA is not consistent. In other words, if we let k = p {\displaystyle k=p} in Eq. 1, then the optimal value does not converge to the largest eigenvalue of data population when the sample size n → ∞ {\displaystyle n\rightarrow \infty } , and the optimal solution does not converge to the direction of maximum variance. But sparse PCA can retain consistency even if p ≫ n . {\displaystyle p\gg n.} The k-sparse largest eigenvalue (the optimal value of Eq. 1) can be used to discriminate an isometric model, where every direction has the same variance, from a spiked covariance model in high-dimensional setting. Consider a hypothesis test where the null hypothesis specifies that data X {\displaystyle X} are generated from a multivariate normal distribution with mean 0 and covariance equal to an identity matrix, and the alternative hypothesis specifies that data X {\displaystyle X} is generated from a spiked model with signal strength θ {\displaystyle \theta } : H 0 : X ∼ N ( 0 , I p ) , H 1 : X ∼ N ( 0 , I p + θ v v T ) , {\displaystyle H_{0}:X\sim N(0,I_{p}),\quad H_{1}:X\sim N(0,I_{p}+\theta vv^{T}),} where v ∈ R p {\displaystyle v\in \mathbb {R} ^{p}
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Local tangent space alignment

Local tangent space alignment (LTSA) is a method for manifold learning, which can efficiently learn a nonlinear embedding into low-dimensional coordinates from high-dimensional data, and can also reconstruct high-dimensional coordinates from embedding coordinates. It is based on the intuition that when a manifold is correctly unfolded, all of the tangent hyperplanes to the manifold will become aligned. It begins by computing the k-nearest neighbors of every point. It computes the tangent space at every point by computing the d-first principal components in each local neighborhood. It then optimizes to find an embedding that aligns the tangent spaces, but it ignores the label information conveyed by data samples, and thus can not be used for classification directly.
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