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  Molecular graphics

  Molecular graphics is the discipline and philosophy of studying molecules and their properties through graphical representation. IUPAC limits the definition to representations on a "graphical display device". Ever since Dalton's atoms and Kekulé's benzene, there has been a rich history of hand-drawn atoms and molecules, and these representations have had an important influence on modern molecular graphics. Colour molecular graphics are often used on chemistry journal covers artistically. == History == Prior to the use of computer graphics in representing molecular structure, Robert Corey and Linus Pauling developed a system for representing atoms or groups of atoms from hard wood on a scale of 1 inch = 1 angstrom connected by a clamping device to maintain the molecular configuration. These early models also established the CPK coloring scheme that is still used today to differentiate the different types of atoms in molecular models (e.g. carbon = black, oxygen = red, nitrogen = blue, etc). This early model was improved upon in 1966 by W.L. Koltun and are now known as Corey-Pauling-Koltun (CPK) models. The earliest efforts to produce models of molecular structure was done by Project MAC using wire-frame models displayed on a cathode ray tube in the mid 1960s. In 1965, Carroll Johnson distributed the Oak Ridge thermal ellipsoid plot (ORTEP) that visualized molecules as a ball-and-stick model with lines representing the bonds between atoms and ellipsoids to represent the probability of thermal motion. Thermal ellipsoid plots quickly became the de facto standard used in the display of X-ray crystallography data, and are still in wide use today. The first practical use of molecular graphics was a simple display of the protein myoglobin using a wireframe representation in 1966 by Cyrus Levinthal and Robert Langridge working at Project MAC. Among the milestones in high-performance molecular graphics was the work of Nelson Max in "realistic" rendering of macromolecules using reflecting spheres. Initially much of the technology concentrated on high-performance 3D graphics. During the 1970s, methods for displaying 3D graphics using cathode ray tubes were developed using continuous tone computer graphics in combination with electro-optic shutter viewing devices. The first devices used an active shutter 3D system, generating different perspective views for the left and right channel to provide the illusion of three-dimensional viewing. Stereoscopic viewing glasses were designed using lead lanthanum zirconate titanate (PLZT) ceramics as electronically controlled shutter elements. Active 3D glasses require batteries and work in concert with the display to actively change the presentation by the lenses to the wearer's eyes. Many modern 3D glasses use a passive, polarized 3D system that enables the wearer to visualize 3D effects based on their own perception. Passive 3D glasses are more common today since they are less expensive. The requirements of macromolecular crystallography also drove molecular graphics because the traditional techniques of physical model-building could not scale. The first two protein structures solved by molecular graphics without the aid of the Richards' Box were built with Stan Swanson's program FIT on the Vector General graphics display in the laboratory of Edgar Meyer at Texas A&M University: First Marge Legg in Al Cotton's lab at A&M solved a second, higher-resolution structure of staph. nuclease (1975) and then Jim Hogle solved the structure of monoclinic lysozyme in 1976. A full year passed before other graphics systems were used to replace the Richards' Box for modelling into density in 3-D. Alwyn Jones' FRODO program (and later "O") were developed to overlay the molecular electron density determined from X-ray crystallography and the hypothetical molecular structure. === Timeline === == Types == === Ball-and-stick models === In the ball-and-stick model, atoms are drawn as small sphered connected by rods representing the chemical bonds between them. === Space-filling models === In the space-filling model, atoms are drawn as solid spheres to suggest the space they occupy, in proportion to their van der Waals radii. Atoms that share a bond overlap with each other. === Surfaces === In some models, the surface of the molecule is approximated and shaded to represent a physical property of the molecule, such as electronic charge density. === Ribbon diagrams === Ribbon diagrams are schematic representations of protein structure and are one of the most common methods of protein depiction used today. The ribbon shows the overall path and organization of the protein backbone in 3D, and serves as a visual framework on which to hang details of the full atomic structure, such as the balls for the oxygen atoms bound to the active site of myoglobin in the adjacent image. Ribbon diagrams are generated by interpolating a smooth curve through the polypeptide backbone. α-helices are shown as coiled ribbons or thick tubes, β-strands as arrows, and non-repetitive coils or loops as lines or thin tubes. The direction of the polypeptide chain is shown locally by the arrows, and may be indicated overall by a colour ramp along the length of the ribbon.

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  Clustering illusion

  The clustering illusion is the tendency to erroneously consider the inevitable "streaks" or "clusters" arising in small samples from random distributions to be non-random. The illusion is caused by a human tendency to underpredict the amount of variability likely to appear in a small sample of random or pseudorandom data. Thomas Gilovich, an early author on the subject, argued that the effect occurs for different types of random dispersions. Some might perceive patterns in stock market price fluctuations over time, or clusters in two-dimensional data such as the locations of impact of World War II V-1 flying bombs on maps of London. Although Londoners developed specific theories about the pattern of impacts within London, a statistical analysis by R. D. Clarke originally published in 1946 showed that the impacts of V-2 rockets on London were a close fit to a random distribution. == Similar biases == Using this cognitive bias in causal reasoning may result in the Texas sharpshooter fallacy, in which differences in data are ignored and similarities are overemphasized. More general forms of erroneous pattern recognition are pareidolia and apophenia. Related biases are the illusion of control which the clustering illusion could contribute to, and insensitivity to sample size in which people don't expect greater variation in smaller samples. A different cognitive bias involving misunderstanding of chance streams is the gambler's fallacy. == Possible causes == Daniel Kahneman and Amos Tversky explained this kind of misprediction as being caused by the representativeness heuristic (which itself they also first proposed).

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  Discrete diffusion model

  In machine learning, discrete diffusion models are a class of diffusion models, which themselves are a class of latent variable generative models. Each discrete diffusion model consists of two major components: the forward jump diffusion process, and the reverse jump diffusion process. The goal of diffusion modeling is, given a given dataset and a forward process, to learn a model for the reverse process, such that the reverse process can generate new elements that are distributed similarly as the original dataset. A trained discrete diffusion model can be sampled in many ways, which trades off computational efficiency and sample quality. In general, higher quality data can be obtained, but at the price of higher computational cost. In standard diffusion modeling, the diffusion process takes place over a state space that is continuous space of R n {\displaystyle \mathbb {R} ^{n}} , but over a discrete set S {\displaystyle S} . A discrete set is simply a set where one cannot speak of "infinitesimally close" points. Points can be more or less separated from each other, but the separation is always a finite number. This in particular means the standard framework of continuous diffusion does not apply, since it uses gaussian noise, which is continuous. Nevertheless, an analogous theory can be produced. Discrete diffusion is usually used for language modeling. In practice, the state space S {\displaystyle S} is not only discrete, but finite, so this is what we will assume from now on. == Continuous time Markov process == In the case of continuous state space, during the forward discrete diffusion process, at each step t → t + d t {\displaystyle t\to t+dt} , we mix in an infinitesimal amount of gaussian noise d x t = − 1 2 β ( t ) x t d t + β ( t ) d W t {\displaystyle dx_{t}=-{\frac {1}{2}}\beta (t)x_{t}dt+{\sqrt {\beta (t)}}dW_{t}} . This changes the probability density function, by first a convolution with the density of a gaussian, followed by a scaling. In the case of discrete state space, the gaussian noise must be replaced by a noise that takes values over a finite set. For example, if the noise is the uniform distribution over S {\displaystyle S} , then the probability distribution at time t + d t {\displaystyle t+dt} satisfies q t + d t ( x ) = ( 1 − d t ) q t ( x ) + d t ( 1 | S | ∑ y ∈ S q t ( y ) ) {\displaystyle q_{t+dt}(x)=(1-dt)q_{t}(x)+dt\left({\frac {1}{|S|}}\sum _{y\in S}q_{t}(y)\right)} More succinctly, ∂ t q t ( x ) = − ( 1 − 1 | S | ) q t ( x ) + ∑ y ∈ S , y ≠ x 1 | S | q t ( y ) {\displaystyle \partial _{t}q_{t}(x)=-\left(1-{\frac {1}{|S|}}\right)q_{t}(x)+\sum _{y\in S,y\neq x}{\frac {1}{|S|}}q_{t}(y)} In general, we do not need to convolve with a uniformly distributed noise, but with an arbitrary noise process. That is, we use an arbitrary matrix Q t {\displaystyle Q_{t}} such that ∂ t q t ( y ) = ∑ x ∈ S Q t ( y , x ) q t ( x ) {\displaystyle \partial _{t}q_{t}(y)=\sum _{x\in S}Q_{t}(y,x)q_{t}(x)} where Q t {\displaystyle Q_{t}} is called the rate matrix. Any matrix may be used as a rate matrix if it has non-negative off-diagonals, and each column sums to 0: Q t ( y , x ) ≥ 0 ∀ y ≠ x , ∑ y ∈ S Q t ( y , x ) = 0 ∀ x {\displaystyle Q_{t}(y,x)\geq 0\quad \forall y\neq x,\quad \sum _{y\in S}Q_{t}(y,x)=0\quad \forall x} A continuous time Markov chain (CTMC) is defined by a continuous function Q {\displaystyle Q} that maps any time t ∈ [ 0 , T ) {\displaystyle t\in [0,T)} to a rate matrix Q t {\displaystyle Q_{t}} . Given the function Q {\displaystyle Q} , time-evolution under the CTMC is done as follows: Given state x t {\displaystyle x_{t}} at time t {\displaystyle t} , and given an infinitesimal d t {\displaystyle dt} , the state at t + d t {\displaystyle t+dt} is x t + d t {\displaystyle x_{t+dt}} , such that Pr ( x t + d t | x t ) = { 1 + Q t ( x t + d t , x t ) d t if x t + d t = x t Q t ( x t + d t , x t ) d t else {\displaystyle \Pr(x_{t+dt}|x_{t})={\begin{cases}1+Q_{t}(x_{t+dt},x_{t})dt&{\text{if }}x_{t+dt}=x_{t}\\Q_{t}(x_{t+dt},x_{t})dt&{\text{else}}\end{cases}}} This implies that the probability distribution function evolves according to ∂ t q t ( y ) = ∑ x ∈ S Q t ( y , x ) q t ( x ) {\displaystyle \partial _{t}q_{t}(y)=\sum _{x\in S}Q_{t}(y,x)q_{t}(x)} which is what we previously specified. === Backward process === Similarly to the case of continuous diffusion, in discrete diffusion, there exists a backward diffusion process Q ¯ t {\displaystyle {\bar {Q}}_{t}} : s ( x , t ) y := q t ( y ) q t ( x ) , Q ¯ t ( y , x ) := { s ( x , t ) y Q t ( x , y ) if y ≠ x − ∑ y : y ≠ x Q ¯ t ( y , x ) if y = x {\displaystyle s(x,t)_{y}:={\frac {q_{t}(y)}{q_{t}(x)}},\quad {\bar {Q}}_{t}(y,x):={\begin{cases}s(x,t)_{y}Q_{t}(x,y)&{\text{if }}y\neq x\\-\sum _{y:y\neq x}{\bar {Q}}_{t}(y,x)&{\text{if }}y=x\end{cases}}} where s ( x , t ) y {\displaystyle s(x,t)_{y}} should be interpreted as the discrete score or concrete score, since, abusing notation a bit, the score function is ∇ ln ⁡ ρ t ( x ) = 1 d x ( ρ t ( x + d x ) ρ t ( x ) − 1 ) {\displaystyle \nabla \ln \rho _{t}(x)={\frac {1}{dx}}\left({\frac {\rho _{t}(x+dx)}{\rho _{t}(x)}}-1\right)} . If we picture the distribution q t {\displaystyle q_{t}} as a bunch of point-masses, one per state x ∈ S {\displaystyle x\in S} , then the forward diffusion from time t {\displaystyle t} to t + d t {\displaystyle t+dt} is performed by removing Q t ( x , y ) q t ( y ) d t {\displaystyle Q_{t}(x,y)q_{t}(y)dt} from the mass at y {\displaystyle y} and moving it to the mass at x {\displaystyle x} , for each pair x ≠ y {\displaystyle x\neq y} . Thus, the process is reversed in detail by the CTMC defined by Q ¯ {\displaystyle {\bar {Q}}} , since Q ¯ t ( y , x ) q t ( x ) = Q t ( x , y ) q t ( y ) {\displaystyle {\bar {Q}}_{t}(y,x)q_{t}(x)=Q_{t}(x,y)q_{t}(y)} . Given Q ¯ t {\displaystyle {\bar {Q}}_{t}} , if we have a way to sample from q t {\displaystyle q_{t}} , then we can sample from q t − d t {\displaystyle q_{t-dt}} by first sampling x t ∼ q t {\displaystyle x_{t}\sim q_{t}} , then sampling x t − d t {\displaystyle x_{t-dt}} according to Pr ( x t − d t | x t ) = { 1 + Q ¯ t ( x t − d t , x t ) d t if x t − d t = x t Q ¯ t ( x t − d t , x t ) d t else {\displaystyle \Pr(x_{t-dt}|x_{t})={\begin{cases}1+{\bar {Q}}_{t}(x_{t-dt},x_{t})dt&{\text{if }}x_{t-dt}=x_{t}\\{\bar {Q}}_{t}(x_{t-dt},x_{t})dt&{\text{else}}\end{cases}}} === Overall plan of score-matching discrete diffusion modeling === Similar to score-matching continuous diffusion, score-matching discrete diffusion is a method to sample an initial distribution. If we have a certain function s θ {\displaystyle s_{\theta }} that approximates the true score function s θ ( x , t ) y ≈ s ( x , t ) y {\displaystyle s_{\theta }(x,t)_{y}\approx s(x,t)_{y}} , then it allows a corresponding Q ¯ θ {\displaystyle {\bar {Q}}^{\theta }} to be defined in the same way. If we also have a base distribution q base {\displaystyle q_{\text{base}}} such that it is easy to sample from, and approximately equal to the true terminal distribution q base ≈ q T {\displaystyle q_{\text{base}}\approx q_{T}} , then we can perform the backward CTMC with Q ¯ θ {\displaystyle {\bar {Q}}^{\theta }} and q T θ := q terminal {\displaystyle q_{T}^{\theta }:=q_{\text{terminal}}} . When both approximations are good, the backward CTMC would give q 0 θ ≈ q 0 {\displaystyle q_{0}^{\theta }\approx q_{0}} . This is the idea of score-matching discrete diffusion modeling. If q data {\displaystyle q_{\text{data}}} is sharp, in the sense that for some x , x ′ {\displaystyle x,x'} , we have q data ( x ) ≫ q data ( x ′ ) {\displaystyle q_{\text{data}}(x)\gg q_{\text{data}}(x')} , then the score function would diverge as 1 / t {\displaystyle 1/t} at the t → 0 {\displaystyle t\to 0} limit. To avoid this in practice, it is common to use early stopping, which is to stop the backward process at some time δ > 0 {\displaystyle \delta >0} , and sample from q δ θ {\displaystyle q_{\delta }^{\theta }} instead of q 0 θ {\displaystyle q_{0}^{\theta }} . === Tractable forward processes === The theory of CTMC works for any continuous choice of rate matrices Q {\displaystyle Q} . However, most choices are computationally expensive and cannot be used in practice. In the case of continuous diffusion, the gaussian noise is used for the simple reason that the sum of any number of gaussians is still a gaussian. This allows one to sample any x t ∼ ρ t {\displaystyle x_{t}\sim \rho _{t}} by sampling a single x 0 ∼ ρ 0 {\displaystyle x_{0}\sim \rho _{0}} , followed by a single gaussian noise z ∼ N ( 0 , I ) {\displaystyle z\sim {\mathcal {N}}(0,I)} , and let x t = α ¯ t x 0 + σ t z {\displaystyle x_{t}={\sqrt {{\bar {\alpha }}_{t}}}x_{0}+\sigma _{t}z} , without needing any x s {\displaystyle x_{s}} for any 0 < s < t {\displaystyle 0 Read more →

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  Clustering illusion

  The clustering illusion is the tendency to erroneously consider the inevitable "streaks" or "clusters" arising in small samples from random distributions to be non-random. The illusion is caused by a human tendency to underpredict the amount of variability likely to appear in a small sample of random or pseudorandom data. Thomas Gilovich, an early author on the subject, argued that the effect occurs for different types of random dispersions. Some might perceive patterns in stock market price fluctuations over time, or clusters in two-dimensional data such as the locations of impact of World War II V-1 flying bombs on maps of London. Although Londoners developed specific theories about the pattern of impacts within London, a statistical analysis by R. D. Clarke originally published in 1946 showed that the impacts of V-2 rockets on London were a close fit to a random distribution. == Similar biases == Using this cognitive bias in causal reasoning may result in the Texas sharpshooter fallacy, in which differences in data are ignored and similarities are overemphasized. More general forms of erroneous pattern recognition are pareidolia and apophenia. Related biases are the illusion of control which the clustering illusion could contribute to, and insensitivity to sample size in which people don't expect greater variation in smaller samples. A different cognitive bias involving misunderstanding of chance streams is the gambler's fallacy. == Possible causes == Daniel Kahneman and Amos Tversky explained this kind of misprediction as being caused by the representativeness heuristic (which itself they also first proposed).

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  Semi-automation

  Semi-automation is a process or procedure that is performed by the combined activities of man and machine with both human and machine steps typically orchestrated by a centralized computer controller. Within manufacturing, production processes may be fully manual, semi-automated, or fully automated. In this case, semi-automation may vary in its degree of manual and automated steps. Semi-automated manufacturing processes are typically orchestrated by a computer controller which sends messages to the worker at the time in which he/she should perform a step. The controller typically waits for feedback that the human performed step has been completed via either a human-machine interface or via electronic sensors distributed within the process. Controllers within semi-automated processes may either directly control machinery or send signals to machinery distributed within the process. Centralized computer controllers within semi-automated processes orchestrate processes by instructing the worker, providing electronic communication and control to process equipment, tools, or machines, as well as perform data management to record and ensure that the process meets established process criteria. Many manufacturers choose not to fully automate a process, and instead implement semi-automation due to the complexity of the task, or the number of products produced is too low to justify the investment in full automation. Other processes may not be fully automated because it may reduce the flexibility to easily adapt the processes to reflect production needs.

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  LIBSVM

  LIBSVM and LIBLINEAR are two popular open source machine learning libraries, both developed at the National Taiwan University and both written in C++ though with a C API. LIBSVM implements the sequential minimal optimization (SMO) algorithm for kernelized support vector machines (SVMs), supporting classification and regression. LIBLINEAR implements linear SVMs and logistic regression models trained using a coordinate descent algorithm. The SVM learning code from both libraries is often reused in other open source machine learning toolkits, including GATE, KNIME, Orange and scikit-learn. Bindings and ports exist for programming languages such as Java, MATLAB, R, Julia, and Python. It is available in e1071 library in R and scikit-learn in Python. Both libraries are free software released under the 3-clause BSD license.

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  Stochastic block model

  The stochastic block model is a generative model for random graphs. This model tends to produce graphs containing communities, subsets of nodes characterized by being connected with one another with particular edge densities. For example, edges may be more common within communities than between communities. Its mathematical formulation was first introduced in 1983 in the field of social network analysis by Paul W. Holland et al. The stochastic block model is important in statistics, machine learning, and network science, where it serves as a useful benchmark for the task of recovering community structure in graph data. == Definition == The stochastic block model takes the following parameters: The number n {\displaystyle n} of vertices; a partition of the vertex set { 1 , … , n } {\displaystyle \{1,\ldots ,n\}} into disjoint subsets C 1 , … , C r {\displaystyle C_{1},\ldots ,C_{r}} , called communities; a symmetric r × r {\displaystyle r\times r} matrix P {\displaystyle P} of edge probabilities. The edge set is then sampled at random as follows: any two vertices u ∈ C i {\displaystyle u\in C_{i}} and v ∈ C j {\displaystyle v\in C_{j}} are connected by an edge with probability P i j {\displaystyle P_{ij}} . An example problem is: given a graph with n {\displaystyle n} vertices, where the edges are sampled as described, recover the groups C 1 , … , C r {\displaystyle C_{1},\ldots ,C_{r}} . == Special cases == If the probability matrix is a constant, in the sense that P i j = p {\displaystyle P_{ij}=p} for all i , j {\displaystyle i,j} , then the result is the Erdős–Rényi model G ( n , p ) {\displaystyle G(n,p)} . This case is degenerate—the partition into communities becomes irrelevant—but it illustrates a close relationship to the Erdős–Rényi model. The planted partition model is the special case that the values of the probability matrix P {\displaystyle P} are a constant p {\displaystyle p} on the diagonal and another constant q {\displaystyle q} off the diagonal. Thus two vertices within the same community share an edge with probability p {\displaystyle p} , while two vertices in different communities share an edge with probability q {\displaystyle q} . Sometimes it is this restricted model that is called the stochastic block model. The case where p > q {\displaystyle p>q} is called an assortative model, while the case p < q {\displaystyle p P j k {\displaystyle P_{ii}>P_{jk}} whenever j ≠ k {\displaystyle j\neq k} : all diagonal entries dominate all off-diagonal entries. A model is called weakly assortative if P i i > P i j {\displaystyle P_{ii}>P_{ij}} whenever i ≠ j {\displaystyle i\neq j} : each diagonal entry is only required to dominate the rest of its own row and column. Disassortative forms of this terminology exist, by reversing all inequalities. For some algorithms, recovery might be easier for block models with assortative or disassortative conditions of this form. == Typical statistical tasks == Much of the literature on algorithmic community detection addresses three statistical tasks: detection, partial recovery, and exact recovery. === Detection === The goal of detection algorithms is simply to determine, given a sampled graph, whether the graph has latent community structure. More precisely, a graph might be generated, with some known prior probability, from a known stochastic block model, and otherwise from a similar Erdos-Renyi model. The algorithmic task is to correctly identify which of these two underlying models generated the graph. === Partial recovery === In partial recovery, the goal is to approximately determine the latent partition into communities, in the sense of finding a partition that is correlated with the true partition significantly better than a random guess. === Exact recovery === In exact recovery, the goal is to recover the latent partition into communities exactly. The community sizes and probability matrix may be known or unknown. == Statistical lower bounds and threshold behavior == Stochastic block models exhibit a sharp threshold effect reminiscent of percolation thresholds. Suppose that we allow the size n {\displaystyle n} of the graph to grow, keeping the community sizes in fixed proportions. If the probability matrix remains fixed, tasks such as partial and exact recovery become feasible for all non-degenerate parameter settings. However, if we scale down the probability matrix at a suitable rate as n {\displaystyle n} increases, we observe a sharp phase transition: for certain settings of the parameters, it will become possible to achieve recovery with probability tending to 1, whereas on the opposite side of the parameter threshold, the probability of recovery tends to 0 no matter what algorithm is used. For partial recovery, the appropriate scaling is to take P i j = P ~ i j / n {\displaystyle P_{ij}={\tilde {P}}_{ij}/n} for fixed P ~ {\displaystyle {\tilde {P}}} , resulting in graphs of constant average degree. In the case of two equal-sized communities, in the assortative planted partition model with probability matrix P = ( p ~ / n q ~ / n q ~ / n p ~ / n ) , {\displaystyle P=\left({\begin{array}{cc}{\tilde {p}}/n&{\tilde {q}}/n\\{\tilde {q}}/n&{\tilde {p}}/n\end{array}}\right),} partial recovery is feasible with probability 1 − o ( 1 ) {\displaystyle 1-o(1)} whenever ( p ~ − q ~ ) 2 > 2 ( p ~ + q ~ ) {\displaystyle ({\tilde {p}}-{\tilde {q}})^{2}>2({\tilde {p}}+{\tilde {q}})} , whereas any estimator fails partial recovery with probability 1 − o ( 1 ) {\displaystyle 1-o(1)} whenever ( p ~ − q ~ ) 2 < 2 ( p ~ + q ~ ) {\displaystyle ({\tilde {p}}-{\tilde {q}})^{2}<2({\tilde {p}}+{\tilde {q}})} . For exact recovery, the appropriate scaling is to take P i j = P ~ i j log ⁡ n / n {\displaystyle P_{ij}={\tilde {P}}_{ij}\log n/n} , resulting in graphs of logarithmic average degree. Here a similar threshold exists: for the assortative planted partition model with r {\displaystyle r} equal-sized communities, the threshold lies at p ~ − q ~ = r {\displaystyle {\sqrt {\tilde {p}}}-{\sqrt {\tilde {q}}}={\sqrt {r}}} . In fact, the exact recovery threshold is known for the fully general stochastic block model. == Algorithms == In principle, exact recovery can be solved in its feasible range using maximum likelihood, but this amounts to solving a constrained or regularized cut problem such as minimum bisection that is typically NP-complete. Hence, no known efficient algorithms will correctly compute the maximum-likelihood estimate in the worst case. However, a wide variety of algorithms perform well in the average case, and many high-probability performance guarantees have been proven for algorithms in both the partial and exact recovery settings. Successful algorithms include spectral clustering of the vertices, semidefinite programming, forms of belief propagation, and community detection among others. == Variants == Several variants of the model exist. One minor tweak allocates vertices to communities randomly, according to a categorical distribution, rather than in a fixed partition. More significant variants include the degree-corrected stochastic block model, the hierarchical stochastic block model, the geometric block model, censored block model and the mixed-membership block model. == Topic models == Stochastic block model have been recognised to be a topic model on bipartite networks. In a network of documents and words, Stochastic block model can identify topics: group of words with a similar meaning. == Extensions to signed graphs == Signed graphs allow for both favorable and adverse relationships and serve as a common model choice for various data analysis applications, e.g., correlation clustering. The stochastic block model can be trivially extended to signed graphs by assigning both positive and negative edge weights or equivalently using a difference of adjacency matrices of two stochastic block models. == DARPA/MIT/AWS Graph Challenge: streaming stochastic block partition == GraphChallenge encourages community approaches to developing new solutions for analyzing graphs and sparse data derived from social media, sensor feeds, and scientific data to enable relationships between events to be discovered as they unfold in the field. Streaming stochastic block partition is one of the challenges since 2017. Spectral clustering has demonstrated outstanding performance compared to the original and even improved base algorithm, matching its quality of clusters while being multiple orders of magnitude faster.

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  Generalized blockmodeling of binary networks

  Generalized blockmodeling of binary networks (also relational blockmodeling) is an approach of generalized blockmodeling, analysing the binary network(s). As most network analyses deal with binary networks, this approach is also considered as the fundamental approach of blockmodeling. This is especially noted, as the set of ideal blocks, when used for interpretation of blockmodels, have binary link patterns, which precludes them to be compared with valued empirical blocks. When analysing the binary networks, the criterion function is measuring block inconsistencies, while also reporting the possible errors. The ideal block in binary blockmodeling has only three types of conditions: "a certain cell must be (at least) 1, a certain cell must be 0 and the f {\displaystyle f} over each row (or column) must be at least 1". It is also used as a basis for developing the generalized blockmodeling of valued networks.

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  Manual override

  A manual override (MO) or manual analog override (MAO) is a mechanism where control is taken from an automated system and given to the user. For example, a manual override in photography refers to the ability for the human photographer to turn off the automatic aperture sizing, automatic focusing, or any other automated system on the camera. Some manual overrides can be used to veto an automated system's judgment when the system is in error. An example of this is a printer's ink level detection: in one case, a researcher found that when he overrode the system, up to 38% more pages could be printed at good quality by the printer than the automated system would have allowed. Automated systems are becoming increasingly common and integrated into everyday objects such as automobiles and domestic appliances. This development of ubiquitous computing raises general issues of policy and law about the need for manual overrides for matters of great importance such as life-threatening situations and major economic decisions. The loyalty of such autonomous devices then becomes an issue. If they follow rules installed by the manufacturer or required by law and refuse to cede control in some situations then the owners of the devices may feel disempowered, alienated and lacking true ownership. == Major incidents == China Airlines Flight 140 crashed, causing many deaths, due to a misunderstanding about the manual overrides for the autopilot. The Take-Off/Go Around system had been activated to abort a landing. It was programmed to ignore manual controls in this situation but the human pilots tried to continue the landing. The conflicting control signals from the pilots and autopilot then resulted in the aircraft stalling and crashing. The autopilot for this aircraft type was then reprogrammed so that it would never ignore a manual override.

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  Self-play

  Self-play is a technique for improving the performance of reinforcement learning agents. Intuitively, agents learn to improve their performance by playing "against themselves". == Definition and motivation == In multi-agent reinforcement learning experiments, researchers try to optimize the performance of a learning agent on a given task, in cooperation or competition with one or more agents. These agents learn by trial-and-error, and researchers may choose to have the learning algorithm play the role of two or more of the different agents. When successfully executed, this technique has a double advantage: It provides a straightforward way to determine the actions of the other agents, resulting in a meaningful challenge. It increases the amount of experience that can be used to improve the policy, by a factor of two or more, since the viewpoints of each of the different agents can be used for learning. Czarnecki et al argue that most of the games that people play for fun are "Games of Skill", meaning games whose space of all possible strategies looks like a spinning top. In more detail, we can partition the space of strategies into sets L 1 , L 2 , . . . , L n {\displaystyle L_{1},L_{2},...,L_{n}} , such that any i < j , π i ∈ L i , π j ∈ L j {\displaystyle i Read more →

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  Teacher forcing

  Teacher forcing is an algorithm for training the weights of recurrent neural networks (RNNs). It involves feeding observed sequence values (i.e. ground-truth samples) back into the RNN after each step, thus forcing the RNN to stay close to the ground-truth sequence. The term "teacher forcing" can be motivated by comparing the RNN to a human student taking a multi-part exam where the answer to each part (for example a mathematical calculation) depends on the answer to the preceding part. In this analogy, rather than grading every answer in the end, with the risk that the student fails every single part even though they only made a mistake in the first one, a teacher records the score for each individual part and then tells the student the correct answer, to be used in the next part. The use of an external teacher signal is in contrast to real-time recurrent learning (RTRL). Teacher signals are known from oscillator networks. The promise is, that teacher forcing helps to reduce the training time. The term "teacher forcing" was introduced in 1989 by Ronald J. Williams and David Zipser, who reported that the technique was already being "frequently used in dynamical supervised learning tasks" around that time. A NeurIPS 2016 paper introduced the related method of "professor forcing".

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  Large margin nearest neighbor

  Large margin nearest neighbor (LMNN) classification is a statistical machine learning algorithm for metric learning. It learns a pseudometric designed for k-nearest neighbor classification. The algorithm is based on semidefinite programming, a sub-class of convex optimization. The goal of supervised learning (more specifically classification) is to learn a decision rule that can categorize data instances into pre-defined classes. The k-nearest neighbor rule assumes a training data set of labeled instances (i.e. the classes are known). It classifies a new data instance with the class obtained from the majority vote of the k closest (labeled) training instances. Closeness is measured with a pre-defined metric. Large margin nearest neighbors is an algorithm that learns this global (pseudo-)metric in a supervised fashion to improve the classification accuracy of the k-nearest neighbor rule. == Setup == The main intuition behind LMNN is to learn a pseudometric under which all data instances in the training set are surrounded by at least k instances that share the same class label. If this is achieved, the leave-one-out error (a special case of cross validation) is minimized. Let the training data consist of a data set D = { ( x → 1 , y 1 ) , … , ( x → n , y n ) } ⊂ R d × C {\displaystyle D=\{({\vec {x}}_{1},y_{1}),\dots ,({\vec {x}}_{n},y_{n})\}\subset R^{d}\times C} , where the set of possible class categories is C = { 1 , … , c } {\displaystyle C=\{1,\dots ,c\}} . The algorithm learns a pseudometric of the type d ( x → i , x → j ) = ( x → i − x → j ) ⊤ M ( x → i − x → j ) {\displaystyle d({\vec {x}}_{i},{\vec {x}}_{j})=({\vec {x}}_{i}-{\vec {x}}_{j})^{\top }\mathbf {M} ({\vec {x}}_{i}-{\vec {x}}_{j})} . For d ( ⋅ , ⋅ ) {\displaystyle d(\cdot ,\cdot )} to be well defined, the matrix M {\displaystyle \mathbf {M} } needs to be positive semi-definite. The Euclidean metric is a special case, where M {\displaystyle \mathbf {M} } is the identity matrix. This generalization is often (falsely) referred to as Mahalanobis metric. Figure 1 illustrates the effect of the metric under varying M {\displaystyle \mathbf {M} } . The two circles show the set of points with equal distance to the center x → i {\displaystyle {\vec {x}}_{i}} . In the Euclidean case this set is a circle, whereas under the modified (Mahalanobis) metric it becomes an ellipsoid. The algorithm distinguishes between two types of special data points: target neighbors and impostors. === Target neighbors === Target neighbors are selected before learning. Each instance x → i {\displaystyle {\vec {x}}_{i}} has exactly k {\displaystyle k} different target neighbors within D {\displaystyle D} , which all share the same class label y i {\displaystyle y_{i}} . The target neighbors are the data points that should become nearest neighbors under the learned metric. Let us denote the set of target neighbors for a data point x → i {\displaystyle {\vec {x}}_{i}} as N i {\displaystyle N_{i}} . === Impostors === An impostor of a data point x → i {\displaystyle {\vec {x}}_{i}} is another data point x → j {\displaystyle {\vec {x}}_{j}} with a different class label (i.e. y i ≠ y j {\displaystyle y_{i}\neq y_{j}} ) which is one of the nearest neighbors of x → i {\displaystyle {\vec {x}}_{i}} . During learning the algorithm tries to minimize the number of impostors for all data instances in the training set. == Algorithm == Large margin nearest neighbors optimizes the matrix M {\displaystyle \mathbf {M} } with the help of semidefinite programming. The objective is twofold: For every data point x → i {\displaystyle {\vec {x}}_{i}} , the target neighbors should be close and the impostors should be far away. Figure 1 shows the effect of such an optimization on an illustrative example. The learned metric causes the input vector x → i {\displaystyle {\vec {x}}_{i}} to be surrounded by training instances of the same class. If it was a test point, it would be classified correctly under the k = 3 {\displaystyle k=3} nearest neighbor rule. The first optimization goal is achieved by minimizing the average distance between instances and their target neighbors ∑ i , j ∈ N i d ( x → i , x → j ) {\displaystyle \sum _{i,j\in N_{i}}d({\vec {x}}_{i},{\vec {x}}_{j})} . The second goal is achieved by penalizing distances to impostors x → l {\displaystyle {\vec {x}}_{l}} that are less than one unit further away than target neighbors x → j {\displaystyle {\vec {x}}_{j}} (and therefore pushing them out of the local neighborhood of x → i {\displaystyle {\vec {x}}_{i}} ). The resulting value to be minimized can be stated as: ∑ i , j ∈ N i , l , y l ≠ y i [ d ( x → i , x → j ) + 1 − d ( x → i , x → l ) ] + {\displaystyle \sum _{i,j\in N_{i},l,y_{l}\neq y_{i}}[d({\vec {x}}_{i},{\vec {x}}_{j})+1-d({\vec {x}}_{i},{\vec {x}}_{l})]_{+}} With a hinge loss function [ ⋅ ] + = max ( ⋅ , 0 ) {\textstyle [\cdot ]_{+}=\max(\cdot ,0)} , which ensures that impostor proximity is not penalized when outside the margin. The margin of exactly one unit fixes the scale of the matrix M {\displaystyle M} . Any alternative choice c > 0 {\displaystyle c>0} would result in a rescaling of M {\displaystyle M} by a factor of 1 / c {\displaystyle 1/c} . The final optimization problem becomes: min M ∑ i , j ∈ N i d ( x → i , x → j ) + λ ∑ i , j , l ξ i j l {\displaystyle \min _{\mathbf {M} }\sum _{i,j\in N_{i}}d({\vec {x}}_{i},{\vec {x}}_{j})+\lambda \sum _{i,j,l}\xi _{ijl}} ∀ i , j ∈ N i , l , y l ≠ y i {\displaystyle \forall _{i,j\in N_{i},l,y_{l}\neq y_{i}}} d ( x → i , x → j ) + 1 − d ( x → i , x → l ) ≤ ξ i j l {\displaystyle d({\vec {x}}_{i},{\vec {x}}_{j})+1-d({\vec {x}}_{i},{\vec {x}}_{l})\leq \xi _{ijl}} ξ i j l ≥ 0 {\displaystyle \xi _{ijl}\geq 0} M ⪰ 0 {\displaystyle \mathbf {M} \succeq 0} The hyperparameter λ > 0 {\textstyle \lambda >0} is some positive constant (typically set through cross-validation). Here the variables ξ i j l {\displaystyle \xi _{ijl}} (together with two types of constraints) replace the term in the cost function. They play a role similar to slack variables to absorb the extent of violations of the impostor constraints. The last constraint ensures that M {\displaystyle \mathbf {M} } is positive semi-definite. The optimization problem is an instance of semidefinite programming (SDP). Although SDPs tend to suffer from high computational complexity, this particular SDP instance can be solved very efficiently due to the underlying geometric properties of the problem. In particular, most impostor constraints are naturally satisfied and do not need to be enforced during runtime (i.e. the set of variables ξ i j l {\displaystyle \xi _{ijl}} is sparse). A particularly well suited solver technique is the working set method, which keeps a small set of constraints that are actively enforced and monitors the remaining (likely satisfied) constraints only occasionally to ensure correctness. == Extensions and efficient solvers == LMNN was extended to multiple local metrics in the 2008 paper. This extension significantly improves the classification error, but involves a more expensive optimization problem. In their 2009 publication in the Journal of Machine Learning Research, Weinberger and Saul derive an efficient solver for the semi-definite program. It can learn a metric for the MNIST handwritten digit data set in several hours, involving billions of pairwise constraints. An open source Matlab implementation is freely available at the authors web page. Kumal et al. extended the algorithm to incorporate local invariances to multivariate polynomial transformations and improved regularization.

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  Azure Maps

  Azure Maps is a suite of cloud-based, location-based services provided by Microsoft as part of the company's Azure platform. The platform provides geospatial and location-based services via REST APIs and software development kits (SDKs). The service is typically used to integrate maps or geospatial data into applications. Azure Maps differs from Microsoft's other enterprise mapping service, Bing Maps, in its pricing model, focus on privacy, and its level of integration into the broader Azure cloud ecosystem. == History == Azure Maps was first introduced in public preview mode under the name "Azure Location Based Services" in 2017, primarily as an enterprise solution. The services was intended to add mapping and location-based functionality onto the existing Azure cloud services suite, seen as a critical part of Microsoft's broader Internet-of-Things (IoT) strategy. The preview version included APIs which could be used to develop location aware apps for use cases such as logistics and mobility. In 2018, the software was renamed "Azure Maps," and became generally available to the public, and a number of new functions were added, including route calculation, travel time calculation, and incorporation of real-time traffic data and incident information. Azure Maps was integrated with Azure IoT Central in 2018, which added tracking, monitoring, and geofencing capabilities. A set of mobility APIs on were added in 2019, with applications such as use in public transport apps and shared bicycle fleet management. “Azure Maps Creator,” which converts private facility floor plans into indoor map data, was also introduced in 2019. Some commentators linked these services to Microsoft's broader development of augmented reality products. In 2020, Azure Maps Visual for Power BI was released, integrating location-based features and mapping capabilities into Microsoft's business intelligence software. An elevation API (which was later retired), geolocation services, and an iOS and Android software development kit were introduced in 2021. In 2022, support for historical weather, air quality, and tropical storm data was made generally available and custom styling for indoor maps was also introduced. In 2023, Azure Maps was certified as HIPAA compliant in a move to target healthcare and health insurance companies. == Functionality == === Geocoding === Geocoding is one of the core functionalities of Azure Maps, converting addresses or place names into geographic coordinates. Batch geocoding is used to process large amounts of address data, a function used for route optimization and spatial analysis. === Reverse geocoding === Reverse geocoding derives human-readable information from geographic coordinates like longitude and latitude, used in navigation and by geographic information systems. === Routing === Azure Maps uses map data and routing algorithms to calculate the shortest or fastest routes between locations based on factors like vehicle size and type, traffic conditions, and distance. Routing also supports multi-modal routing, which include multiple modes of transport in a single trip, including cycling, walking, and ferries. This functionality is used for location-based searches and route optimization in applications like fleet management, proximity marketing, and emergency services as well as logistics and delivery, urban planning, ride sharing apps, and outdoor activities. === Map visualization === The platform supports map visualizations that can be modified to reflect real-time data (including from IoT sensors) as well as historical data patterns. Visualizations include heat maps, street maps, satellite imagery and other custom data layers. Maps are rendered using raster or vector tiles which reduce the load of displaying large data sets or complex maps. This can be used in various applications in areas like transportation, smart cities, retail and marketing, public health, and environmental monitoring. For example, it can be used for tracking the spread of diseases or measuring the impact of changing climatic patterns. === Geofencing and spatial analytics === Azure Maps supports polygonal geofencing, which enables the definition of custom geographic boundaries. Geofenced areas can be monitored in real-time for events of interest. For example, an application could send an alert when equipment or persons enter or leave a defined area. Tools for analyzing historical geofencing data are also available via the APIs for optimization purposes. == Industry usage == Azure Maps' geofencing function has seen usage in the construction industry, designating hazardous areas for safety purposes and sending alerts if anyone enters the area. Private facility maps are used by construction companies for monitoring large construction sites to increase productivity and prevent accidents or damage. In emergency management, New Zealand based company Beca has used Azure Maps to provide analysis on the impact of earthquakes to users, including information on the severity and location of an earthquake and the impact on affected properties. Alaska's Department of Transportation uses Azure Maps as part of an information system providing weather-related warnings and analytics to road crews. Airmap, an airspace management platform for drones, uses Azure Maps. Azure Maps has also been used in conjunction with Azure Monitor for risk monitoring by an insurance company. Other companies that use or have used Azure Maps include BMW, Banco Santander, Jvion, MV Transportation, C.H. Robertson, Wise Skulls, Tata Consultancy Services, Providence Health and Services, Gas Brasiliano Distribuidora S.A., Shell plc, Persistent Systems, Phase 2 Dining and Entertainment, Symbio, HID, Globant, and Insight Enterprises. == Partnerships == Azure Maps and TomTom have been partners since 2016, and TomTom provides location data to Azure Maps and can process data from Azure Maps for mapping purposes. In 2021, Azure Maps partnered with AccuWeather to make climatic data available via its APIs, making weather data along all parts of calculated routes available for mobility and logistics purposes. Microsoft has partnered with Esri, the developer of ArcGIS, and there is cross-compatibility between Azure and ArcGIS so that data from Azure Maps can be integrated into ArcGIS and vice versa. Azure Maps partnered with Moovit in 2019, a startup providing software that interfaces with public transport data. Moovit's database on global public transit networks, including information on which stations and facilities are wheelchair accessible, was linked to Azure Maps. This service was noted for its use increasing accessibility to public transport for the visually impaired by means of voice activated route planning assistance. NORAD has used some Azure Maps functions for their NORAD Tracks Santa website during Christmas holidays. == Components == === REST APIs === Various APIs cover the major functionalities across Azure Maps: Data registry API Geolocation API Render API Route API Search API Spatial API Time zone API Traffic API Weather API === SDKs === Azure Maps SDKs uses MapLibre-style specifications and open source MapLibre GL-based libraries as a rendering engine. The Web SDK is used for developing web apps with maps and location-based data and functionality. It includes a map control module as well as modules with drawing tools. It also supports Azure Maps Creator and various spatial data formats. The platform also includes a set of REST SDKs for developers integrating Azure Maps REST APIs into Python, C#, Java or JavaScript applications. Azure Maps also includes Android and iOS SDKs used for developing applications for Android and Apple devices. === Azure Maps Creator === Azure Maps Creator is a tool for generating custom maps for locations like large office complexes, construction sites, or university campuses. These maps can then be integrated into applications and used with other Azure Maps functions for purposes such as wayfinding and maintenance and security in building automation contexts. === Azure Maps Visual for Power BI === Azure Maps is integrated with Microsoft Power BI, a graphical tool for producing data visualizations. Since July 2020, Power BI can be used in conjunction with Azure Maps for developing map-based data visualizations. This functionality entered general availability in May 2023.

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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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  Jackknife variance estimates for random forest

  In statistics, jackknife variance estimates for random forest are a way to estimate the variance in random forest models, in order to eliminate the bootstrap effects. == Jackknife variance estimates == The sampling variance of bagged learners is: V ( x ) = V a r [ θ ^ ∞ ( x ) ] {\displaystyle V(x)=Var[{\hat {\theta }}^{\infty }(x)]} Jackknife estimates can be considered to eliminate the bootstrap effects. The jackknife variance estimator is defined as: V ^ j = n − 1 n ∑ i = 1 n ( θ ^ ( − i ) − θ ¯ ) 2 {\displaystyle {\hat {V}}_{j}={\frac {n-1}{n}}\sum _{i=1}^{n}({\hat {\theta }}_{(-i)}-{\overline {\theta }})^{2}} In some classification problems, when random forest is used to fit models, jackknife estimated variance is defined as: V ^ j = n − 1 n ∑ i = 1 n ( t ¯ ( − i ) ⋆ ( x ) − t ¯ ⋆ ( x ) ) 2 {\displaystyle {\hat {V}}_{j}={\frac {n-1}{n}}\sum _{i=1}^{n}({\overline {t}}_{(-i)}^{\star }(x)-{\overline {t}}^{\star }(x))^{2}} Here, t ⋆ {\displaystyle t^{\star }} denotes a decision tree after training, t ( − i ) ⋆ {\displaystyle t_{(-i)}^{\star }} denotes the result based on samples without i t h {\displaystyle ith} observation. == Examples == E-mail spam problem is a common classification problem, in this problem, 57 features are used to classify spam e-mail and non-spam e-mail. Applying IJ-U variance formula to evaluate the accuracy of models with m=15,19 and 57. The results shows in paper( Confidence Intervals for Random Forests: The jackknife and the Infinitesimal Jackknife ) that m = 57 random forest appears to be quite unstable, while predictions made by m=5 random forest appear to be quite stable, this results is corresponding to the evaluation made by error percentage, in which the accuracy of model with m=5 is high and m=57 is low. Here, accuracy is measured by error rate, which is defined as: E r r o r R a t e = 1 N ∑ i = 1 N ∑ j = 1 M y i j , {\displaystyle ErrorRate={\frac {1}{N}}\sum _{i=1}^{N}\sum _{j=1}^{M}y_{ij},} Here N is also the number of samples, M is the number of classes, y i j {\displaystyle y_{ij}} is the indicator function which equals 1 when i t h {\displaystyle ith} observation is in class j, equals 0 when in other classes. No probability is considered here. There is another method which is similar to error rate to measure accuracy: l o g l o s s = 1 N ∑ i = 1 N ∑ j = 1 M y i j l o g ( p i j ) {\displaystyle logloss={\frac {1}{N}}\sum _{i=1}^{N}\sum _{j=1}^{M}y_{ij}log(p_{ij})} Here N is the number of samples, M is the number of classes, y i j {\displaystyle y_{ij}} is the indicator function which equals 1 when i t h {\displaystyle ith} observation is in class j, equals 0 when in other classes. p i j {\displaystyle p_{ij}} is the predicted probability of i t h {\displaystyle ith} observation in class j {\displaystyle j} .This method is used in Kaggle These two methods are very similar. == Modification for bias == When using Monte Carlo MSEs for estimating V I J ∞ {\displaystyle V_{IJ}^{\infty }} and V J ∞ {\displaystyle V_{J}^{\infty }} , a problem about the Monte Carlo bias should be considered, especially when n is large, the bias is getting large: E [ V ^ I J B ] − V ^ I J ∞ ≈ n ∑ b = 1 B ( t b ⋆ − t ¯ ⋆ ) 2 B {\displaystyle E[{\hat {V}}_{IJ}^{B}]-{\hat {V}}_{IJ}^{\infty }\approx {\frac {n\sum _{b=1}^{B}(t_{b}^{\star }-{\bar {t}}^{\star })^{2}}{B}}} To eliminate this influence, bias-corrected modifications are suggested: V ^ I J − U B = V ^ I J B − n ∑ b = 1 B ( t b ⋆ − t ¯ ⋆ ) 2 B {\displaystyle {\hat {V}}_{IJ-U}^{B}={\hat {V}}_{IJ}^{B}-{\frac {n\sum _{b=1}^{B}(t_{b}^{\star }-{\bar {t}}^{\star })^{2}}{B}}} V ^ J − U B = V ^ J B − ( e − 1 ) n ∑ b = 1 B ( t b ⋆ − t ¯ ⋆ ) 2 B {\displaystyle {\hat {V}}_{J-U}^{B}={\hat {V}}_{J}^{B}-(e-1){\frac {n\sum _{b=1}^{B}(t_{b}^{\star }-{\bar {t}}^{\star })^{2}}{B}}}

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