AI Art Is Real Art

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Production (computer science)

In computer science, a production or production rule is a rewrite rule that replaces some symbols with other symbols. A finite set of productions P {\displaystyle P} is the main component in the specification of a formal grammar (specifically a generative grammar). In such grammars, a set of productions is a special case of relation on the set of strings V ∗ {\displaystyle V^{}} (where ∗ {\displaystyle {}^{}} is the Kleene star operator) over a finite set of symbols V {\displaystyle V} called a vocabulary that defines which non-empty strings can be substituted with others. The set of productions is thus a special kind subset P ⊂ V ∗ × V ∗ {\displaystyle P\subset V^{}\times V^{}} and productions are then written in the form u → v {\displaystyle u\to v} to mean that ( u , v ) ∈ P {\displaystyle (u,v)\in P} (not to be confused with → {\displaystyle \to } being used as function notation, since there may be multiple rules for the same u {\displaystyle u} ). Given two subsets A , B ⊂ V ∗ {\displaystyle A,B\subset V^{}} , productions can be restricted to satisfy P ⊂ A × B {\displaystyle P\subset A\times B} , in which case productions are said "to be of the form A → B {\displaystyle A\to B} . Different choices and constructions of A , B {\displaystyle A,B} lead to different types of grammars. In general, any production of the form u → ϵ , {\displaystyle u\to \epsilon ,} where ϵ {\displaystyle \epsilon } is the empty string (sometimes also denoted λ {\displaystyle \lambda } ), is called an erasing rule, while productions that would produce strings out of nowhere, namely of the form ϵ → v , {\displaystyle \epsilon \to v,} are never allowed. In order to allow the production rules to create meaningful sentences, the vocabulary is partitioned into (disjoint) sets Σ {\displaystyle \Sigma } and N {\displaystyle N} providing two different roles: Σ {\displaystyle \Sigma } denotes the terminal symbols known as an alphabet containing the symbols allowed in a sentence; N {\displaystyle N} denotes nonterminal symbols, containing a distinguished start symbol S ∈ N {\displaystyle S\in N} , that are needed together with the production rules to define how to build the sentences. In the most general case of an unrestricted grammar, a production u → v {\displaystyle u\to v} , is allowed to map arbitrary strings u {\displaystyle u} and v {\displaystyle v} in V {\displaystyle V} (terminals and nonterminals), as long as u {\displaystyle u} is not empty. So unrestricted grammars have productions of the form V ∗ ∖ { ϵ } → V ∗ {\displaystyle V^{}\setminus \{\epsilon \}\to V^{}} or if we want to disallow changing finished sentences V ∗ N V ∗ = ( V ∗ ∖ Σ ∗ ) → V ∗ {\displaystyle V^{}NV^{}=(V^{}\setminus \Sigma ^{})\to V^{}} , where V ∗ N V ∗ {\displaystyle V^{}NV^{}} indicates concatenation and forces a non-terminal symbol to always be present on the left-hand side of the productions, and ∖ {\displaystyle \setminus } denotes set minus or set difference. If we do not allow the start symbol to occur in v {\displaystyle v} (the word on the right side), we have to replace V ∗ {\displaystyle V^{}} with ( V ∖ { S } ) ∗ {\displaystyle (V\setminus \{S\})^{}} on the right-hand side. The other types of formal grammar in the Chomsky hierarchy impose additional restrictions on what constitutes a production. Notably in a context-free grammar, the left-hand side of a production must be a single nonterminal symbol. So productions are of the form: N → V ∗ {\displaystyle N\to V^{}} == Grammar generation == To generate a string in the language, one begins with a string consisting of only a single start symbol, and then successively applies the rules (any number of times, in any order) to rewrite this string. This stops when a string containing only terminals is obtained. The language consists of all the strings that can be generated in this manner. Any particular sequence of legal choices taken during this rewriting process yields one particular string in the language. If there are multiple different ways of generating this single string, then the grammar is said to be ambiguous. For example, assume the alphabet consists of a {\displaystyle a} and b {\displaystyle b} , with the start symbol S {\displaystyle S} , and we have the following rules: 1. S → a S b {\displaystyle S\rightarrow aSb} 2. S → b a {\displaystyle S\rightarrow ba} then we start with S {\displaystyle S} , and can choose a rule to apply to it. If we choose rule 1, we replace S {\displaystyle S} with a S b {\displaystyle aSb} and obtain the string a S b {\displaystyle aSb} . If we choose rule 1 again, we replace S {\displaystyle S} with a S b {\displaystyle aSb} and obtain the string a a S b b {\displaystyle aaSbb} . This process is repeated until we only have symbols from the alphabet (i.e., a {\displaystyle a} and b {\displaystyle b} ). If we now choose rule 2, we replace S {\displaystyle S} with b a {\displaystyle ba} and obtain the string a a b a b b {\displaystyle aababb} , and are done. We can write this series of choices more briefly, using symbols: S ⇒ a S b ⇒ a a S b b ⇒ a a b a b b {\displaystyle S\Rightarrow aSb\Rightarrow aaSbb\Rightarrow aababb} . The language of the grammar is the set of all the strings that can be generated using this process: { b a , a b a b , a a b a b b , a a a b a b b b , … } {\displaystyle \{ba,abab,aababb,aaababbb,\dotsc \}} .
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Apache Giraph

Apache Giraph is an Apache project to perform graph processing on big data. Giraph utilizes Apache Hadoop's MapReduce implementation to process graphs. Facebook used Giraph with some performance improvements to analyze one trillion edges using 200 machines in 4 minutes. Giraph is based on a paper published by Google about its own graph processing system called Pregel. It can be compared to other Big Graph processing libraries such as Cassovary. As of September 2023, it is no longer actively developed.
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BrownBoost

BrownBoost is a boosting algorithm that may be robust to noisy datasets. BrownBoost is an adaptive version of the boost by majority algorithm. As is the case for all boosting algorithms, BrownBoost is used in conjunction with other machine learning methods. BrownBoost was introduced by Yoav Freund in 2001. == Motivation == AdaBoost performs well on a variety of datasets; however, it can be shown that AdaBoost does not perform well on noisy data sets. This is a result of AdaBoost's focus on examples that are repeatedly misclassified. In contrast, BrownBoost effectively "gives up" on examples that are repeatedly misclassified. The core assumption of BrownBoost is that noisy examples will be repeatedly mislabeled by the weak hypotheses and non-noisy examples will be correctly labeled frequently enough to not be "given up on." Thus only noisy examples will be "given up on," whereas non-noisy examples will contribute to the final classifier. In turn, if the final classifier is learned from the non-noisy examples, the generalization error of the final classifier may be much better than if learned from noisy and non-noisy examples. The user of the algorithm can set the amount of error to be tolerated in the training set. Thus, if the training set is noisy (say 10% of all examples are assumed to be mislabeled), the booster can be told to accept a 10% error rate. Since the noisy examples may be ignored, only the true examples will contribute to the learning process. == Algorithm description == BrownBoost uses a non-convex potential loss function, thus it does not fit into the AdaBoost framework. The non-convex optimization provides a method to avoid overfitting noisy data sets. However, in contrast to boosting algorithms that analytically minimize a convex loss function (e.g. AdaBoost and LogitBoost), BrownBoost solves a system of two equations and two unknowns using standard numerical methods. The only parameter of BrownBoost ( c {\displaystyle c} in the algorithm) is the "time" the algorithm runs. The theory of BrownBoost states that each hypothesis takes a variable amount of time ( t {\displaystyle t} in the algorithm) which is directly related to the weight given to the hypothesis α {\displaystyle \alpha } . The time parameter in BrownBoost is analogous to the number of iterations T {\displaystyle T} in AdaBoost. A larger value of c {\displaystyle c} means that BrownBoost will treat the data as if it were less noisy and therefore will give up on fewer examples. Conversely, a smaller value of c {\displaystyle c} means that BrownBoost will treat the data as more noisy and give up on more examples. During each iteration of the algorithm, a hypothesis is selected with some advantage over random guessing. The weight of this hypothesis α {\displaystyle \alpha } and the "amount of time passed" t {\displaystyle t} during the iteration are simultaneously solved in a system of two non-linear equations ( 1. uncorrelated hypothesis w.r.t example weights and 2. hold the potential constant) with two unknowns (weight of hypothesis α {\displaystyle \alpha } and time passed t {\displaystyle t} ). This can be solved by bisection (as implemented in the JBoost software package) or Newton's method (as described in the original paper by Freund). Once these equations are solved, the margins of each example ( r i ( x j ) {\displaystyle r_{i}(x_{j})} in the algorithm) and the amount of time remaining s {\displaystyle s} are updated appropriately. This process is repeated until there is no time remaining. The initial potential is defined to be 1 m ∑ j = 1 m 1 − erf ( c ) = 1 − erf ( c ) {\displaystyle {\frac {1}{m}}\sum _{j=1}^{m}1-{\mbox{erf}}({\sqrt {c}})=1-{\mbox{erf}}({\sqrt {c}})} . Since a constraint of each iteration is that the potential be held constant, the final potential is 1 m ∑ j = 1 m 1 − erf ( r i ( x j ) / c ) = 1 − erf ( c ) {\displaystyle {\frac {1}{m}}\sum _{j=1}^{m}1-{\mbox{erf}}(r_{i}(x_{j})/{\sqrt {c}})=1-{\mbox{erf}}({\sqrt {c}})} . Thus the final error is likely to be near 1 − erf ( c ) {\displaystyle 1-{\mbox{erf}}({\sqrt {c}})} . However, the final potential function is not the 0–1 loss error function. For the final error to be exactly 1 − erf ( c ) {\displaystyle 1-{\mbox{erf}}({\sqrt {c}})} , the variance of the loss function must decrease linearly w.r.t. time to form the 0–1 loss function at the end of boosting iterations. This is not yet discussed in the literature and is not in the definition of the algorithm below. The final classifier is a linear combination of weak hypotheses and is evaluated in the same manner as most other boosting algorithms. == BrownBoost learning algorithm definition == Input: m {\displaystyle m} training examples ( x 1 , y 1 ) , … , ( x m , y m ) {\displaystyle (x_{1},y_{1}),\ldots ,(x_{m},y_{m})} where x j ∈ X , y j ∈ Y = { − 1 , + 1 } {\displaystyle x_{j}\in X,\,y_{j}\in Y=\{-1,+1\}} The parameter c {\displaystyle c} Initialise: s = c {\displaystyle s=c} . (The value of s {\displaystyle s} is the amount of time remaining in the game) r i ( x j ) = 0 {\displaystyle r_{i}(x_{j})=0} ∀ j {\displaystyle \forall j} . The value of r i ( x j ) {\displaystyle r_{i}(x_{j})} is the margin at iteration i {\displaystyle i} for example x j {\displaystyle x_{j}} . While s > 0 {\displaystyle s>0} : Set the weights of each example: W i ( x j ) = e − ( r i ( x j ) + s ) 2 c {\displaystyle W_{i}(x_{j})=e^{-{\frac {(r_{i}(x_{j})+s)^{2}}{c}}}} , where r i ( x j ) {\displaystyle r_{i}(x_{j})} is the margin of example x j {\displaystyle x_{j}} Find a classifier h i : X → { − 1 , + 1 } {\displaystyle h_{i}:X\to \{-1,+1\}} such that ∑ j W i ( x j ) h i ( x j ) y j > 0 {\displaystyle \sum _{j}W_{i}(x_{j})h_{i}(x_{j})y_{j}>0} Find values α , t {\displaystyle \alpha ,t} that satisfy the equation: ∑ j h i ( x j ) y j e − ( r i ( x j ) + α h i ( x j ) y j + s − t ) 2 c = 0 {\displaystyle \sum _{j}h_{i}(x_{j})y_{j}e^{-{\frac {(r_{i}(x_{j})+\alpha h_{i}(x_{j})y_{j}+s-t)^{2}}{c}}}=0} . (Note this is similar to the condition E W i + 1 [ h i ( x j ) y j ] = 0 {\displaystyle E_{W_{i+1}}[h_{i}(x_{j})y_{j}]=0} set forth by Schapire and Singer. In this setting, we are numerically finding the W i + 1 = exp ⁡ ( ⋯ ⋯ ) {\displaystyle W_{i+1}=\exp \left({\frac {\cdots }{\cdots }}\right)} such that E W i + 1 [ h i ( x j ) y j ] = 0 {\displaystyle E_{W_{i+1}}[h_{i}(x_{j})y_{j}]=0} .) This update is subject to the constraint ∑ ( Φ ( r i ( x j ) + α h ( x j ) y j + s − t ) − Φ ( r i ( x j ) + s ) ) = 0 {\displaystyle \sum \left(\Phi \left(r_{i}(x_{j})+\alpha h(x_{j})y_{j}+s-t\right)-\Phi \left(r_{i}(x_{j})+s\right)\right)=0} , where Φ ( z ) = 1 − erf ( z / c ) {\displaystyle \Phi (z)=1-{\mbox{erf}}(z/{\sqrt {c}})} is the potential loss for a point with margin r i ( x j ) {\displaystyle r_{i}(x_{j})} Update the margins for each example: r i + 1 ( x j ) = r i ( x j ) + α h ( x j ) y j {\displaystyle r_{i+1}(x_{j})=r_{i}(x_{j})+\alpha h(x_{j})y_{j}} Update the time remaining: s = s − t {\displaystyle s=s-t} Output: H ( x ) = sign ( ∑ i α i h i ( x ) ) {\displaystyle H(x)={\textrm {sign}}\left(\sum _{i}\alpha _{i}h_{i}(x)\right)} == Empirical results == In preliminary experimental results with noisy datasets, BrownBoost outperformed AdaBoost's generalization error; however, LogitBoost performed as well as BrownBoost. An implementation of BrownBoost can be found in the open source software JBoost.
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Detrended correspondence analysis

Detrended correspondence analysis (DCA) is a multivariate statistical technique widely used by ecologists to find the main factors or gradients in large, species-rich but usually sparse data matrices that typify ecological community data. DCA is frequently used to suppress artifacts inherent in most other multivariate analyses when applied to gradient data. == History == DCA was created in 1979 by Mark Hill of the United Kingdom's Institute for Terrestrial Ecology (now merged into Centre for Ecology and Hydrology) and implemented in FORTRAN code package called DECORANA (Detrended Correspondence Analysis), a correspondence analysis method. DCA is sometimes erroneously referred to as DECORANA; however, DCA is the underlying algorithm, while DECORANA is a tool implementing it. == Issues addressed == According to Hill and Gauch, DCA suppresses two artifacts inherent in most other multivariate analyses when applied to gradient data. An example is a time-series of plant species colonising a new habitat; early successional species are replaced by mid-successional species, then by late successional ones (see example below). When such data are analysed by a standard ordination such as a correspondence analysis: the ordination scores of the samples will exhibit the 'edge effect', i.e. the variance of the scores at the beginning and the end of a regular succession of species will be considerably smaller than that in the middle, when presented as a graph the points will be seen to follow a horseshoe shaped curve rather than a straight line ('arch effect'), even though the process under analysis is a steady and continuous change that human intuition would prefer to see as a linear trend. Outside ecology, the same artifacts occur when gradient data are analysed (e.g. soil properties along a transect running between 2 different geologies, or behavioural data over the lifespan of an individual) because the curved projection is an accurate representation of the shape of the data in multivariate space. Ter Braak and Prentice (1987, p. 121) cite a simulation study analysing two-dimensional species packing models resulting in a better performance of DCA compared to CA. == Method == DCA is an iterative algorithm that has shown itself to be a highly reliable and useful tool for data exploration and summary in community ecology (Shaw 2003). It starts by running a standard ordination (CA or reciprocal averaging) on the data, to produce the initial horse-shoe curve in which the 1st ordination axis distorts into the 2nd axis. It then divides the first axis into segments (default = 26), and rescales each segment to have mean value of zero on the 2nd axis - this effectively squashes the curve flat. It also rescales the axis so that the ends are no longer compressed relative to the middle, so that 1 DCA unit approximates to the same rate of turnover all the way through the data: the rule of thumb is that 4 DCA units mean that there has been a total turnover in the community. Ter Braak and Prentice (1987, p. 122) warn against the non-linear rescaling of the axes due to robustness issues and recommend using detrending-by-polynomials only. == Drawbacks == No significance tests are available with DCA, although there is a constrained (canonical) version called DCCA in which the axes are forced by Multiple linear regression to correlate optimally with a linear combination of other (usually environmental) variables; this allows testing of a null model by Monte-Carlo permutation analysis. == Example == The example shows an ideal data set: The species data is in rows, samples in columns. For each sample along the gradient, a new species is introduced but another species is no longer present. The result is a sparse matrix. Ones indicate the presence of a species in a sample. Except at the edges each sample contains five species. The plot of the first two axes of the correspondence analysis result on the right hand side clearly shows the disadvantages of this procedure: the edge effect, i.e. the points are clustered at the edges of the first axis, and the arch effect. == Software == An open source implementation of DCA, based on the original FORTRAN code, is available in the vegan R-package.
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ELIZA

ELIZA is an early natural language processing computer program developed from 1964 to 1967 at MIT by Joseph Weizenbaum. Created to explore communication between humans and machines, ELIZA simulated conversation by using a pattern matching and substitution methodology that gave users an illusion of understanding on the part of the program, but gave no response that could be considered really understanding what was being said by either party. Whereas the ELIZA program itself was written (originally) in MAD-SLIP, the pattern matching directives that contained most of its language capability were provided in separate "scripts", represented in a Lisp-like expression. The most famous script, DOCTOR, simulated a psychotherapist of the Rogerian school (in which the therapist often reflects back the patient's words to the patient), and used rules, dictated in the script, to respond with non-directional questions to user inputs. As such, ELIZA was one of the first chatbots (originally "chatterbots") and one of the first programs capable of attempting the Turing test. Weizenbaum intended the program as a method to explore communication between humans and machines. He was surprised that some people, including his secretary, attributed human-like feelings to the computer program, a phenomenon that came to be called the ELIZA effect. Many academics believed that the program would be able to positively influence the lives of many people, particularly those with psychological issues, and that it could aid doctors working on such patients' treatment. While ELIZA was capable of engaging in discourse, it could not converse with true understanding. However, many early users were convinced of ELIZA's intelligence and understanding, despite Weizenbaum's insistence to the contrary. The original ELIZA source code had been missing since its creation in the 1960s, as it was not common to publish articles that included source code at that time. However, more recently the MAD-SLIP source code was discovered in the MIT archives and published on various platforms, such as the Internet Archive. The source code is of high historical interest since it demonstrates not only the specificity of programming languages and techniques at that time, but also the beginning of software layering and abstraction as a means of achieving sophisticated software programming. == Overview == Joseph Weizenbaum's ELIZA, running the DOCTOR script, created a conversational interaction somewhat similar to what might take place in the office of "a [non-directive] psychotherapist in an initial psychiatric interview" and to "demonstrate that the communication between man and machine was superficial". While ELIZA is best known for acting in the manner of a psychotherapist, the speech patterns are due to the data and instructions supplied by the DOCTOR script. ELIZA itself examined the text for keywords, applied values to said keywords, and transformed the input into an output; the script that ELIZA ran determined the keywords, set the values of keywords, and set the rules of transformation for the output. Weizenbaum chose to make the DOCTOR script in the context of psychotherapy to "sidestep the problem of giving the program a data base of real-world knowledge", allowing it to reflect back the patient's statements to carry the conversation forward. The result was a somewhat intelligent-seeming response that reportedly deceived some early users of the program. Weizenbaum named his program ELIZA after Eliza Doolittle, a working-class character in George Bernard Shaw's Pygmalion (also appearing in the musical My Fair Lady, which was based on the play and was hugely popular at the time). According to Weizenbaum, ELIZA's ability to be "incrementally improved" by various users made it similar to Eliza Doolittle, since Eliza Doolittle was taught to speak with an upper-class accent in Shaw's play. However, unlike the human character in Shaw's play, ELIZA is incapable of learning new patterns of speech or new words through interaction alone. Edits must be made directly to ELIZA's active script in order to change the manner by which the program operates. Weizenbaum first implemented ELIZA in his own SLIP list-processing language, where, depending upon the initial entries by the user, the illusion of human intelligence could appear, or be dispelled through several interchanges. Some of ELIZA's responses were so convincing that Weizenbaum and several others have anecdotes of users becoming emotionally attached to the program, occasionally forgetting that they were conversing with a computer. Weizenbaum's own secretary reportedly asked Weizenbaum to leave the room so that she and ELIZA could have a real conversation. Weizenbaum was surprised by this, later writing: "I had not realized ... that extremely short exposures to a relatively simple computer program could induce powerful delusional thinking in quite normal people." In 1966, interactive computing (via a teletype) was new. It was 11 years before the personal computer became familiar to the general public, and three decades before most people encountered attempts at natural language processing in Internet services like Ask.com or PC help systems such as Microsoft Office Clippit. Although those programs included years of research and work, ELIZA remains a milestone because it was the first time a programmer had attempted such a human-machine interaction with the goal of creating the illusion (however brief) of human–human interaction. At the ICCC 1972, ELIZA was brought together with another early artificial-intelligence program named PARRY for a computer-only conversation. While ELIZA was built to speak as a doctor, PARRY was intended to simulate a patient with schizophrenia. == Design and implementation == Weizenbaum originally wrote ELIZA in MAD-SLIP for CTSS on an IBM 7094 as a program to make natural-language conversation possible with a computer. To accomplish this, Weizenbaum identified five "fundamental technical problems" for ELIZA to overcome: the identification of key words, the discovery of a minimal context, the choice of appropriate transformations, the generation of responses in the absence of key words, and the provision of an editing capability for ELIZA scripts. Weizenbaum solved these problems and made ELIZA such that it had no built-in contextual framework or universe of discourse. However, this required ELIZA to have a script of instructions on how to respond to inputs from users. ELIZA starts its process of responding to an input by a user by first examining the text input for a "keyword". A "keyword" is a word designated as important by the acting ELIZA script, which assigns to each keyword a precedence number, or a RANK, designed by the programmer. If such words are found, they are put into a "keystack", with the keyword of the highest RANK at the top. The input sentence is then manipulated and transformed as the rule associated with the keyword of the highest RANK directs. For example, when the DOCTOR script encounters words such as "alike" or "same", it would output a message pertaining to similarity, in this case "In what way?", as these words had high precedence number. This also demonstrates how certain words, as dictated by the script, can be manipulated regardless of contextual considerations, such as switching first-person pronouns and second-person pronouns and vice versa, as these too had high precedence numbers. Such words with high precedence numbers are deemed superior to conversational patterns and are treated independently of contextual patterns. Following the first examination, the next step of the process is to apply an appropriate transformation rule, which includes two parts: the "decomposition rule" and the "reassembly rule". First, the input is reviewed for syntactical patterns in order to establish the minimal context necessary to respond. Using the keywords and other nearby words from the input, different disassembly rules are tested until an appropriate pattern is found. Using the script's rules, the sentence is then "dismantled" and arranged into sections of the component parts as the "decomposition rule for the highest-ranking keyword" dictates. The example that Weizenbaum gives is the input "You are very helpful", which is transformed to "I are very helpful". This is then broken into (1) empty (2) "I" (3) "are" (4) "very helpful". The decomposition rule has broken the phrase into four small segments that contain both the keywords and the information in the sentence. The decomposition rule then designates a particular reassembly rule, or set of reassembly rules, to follow when reconstructing the sentence. The reassembly rule takes the fragments of the input that the decomposition rule had created, rearranges them, and adds in programmed words to create a response. Using Weizenbaum's example previously stated, such a reassembly rule would take the fragments and apply them to the phrase "What makes
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Mean squared prediction error

In statistics the mean squared prediction error (MSPE), also known as mean squared error of the predictions, of a smoothing, curve fitting, or regression procedure is the expected value of the squared prediction errors (PE), the square difference between the fitted values implied by the predictive function g ^ {\displaystyle {\widehat {g}}} and the values of the (unobservable) true value g. It is an inverse measure of the explanatory power of g ^ , {\displaystyle {\widehat {g}},} and can be used in the process of cross-validation of an estimated model. Knowledge of g would be required in order to calculate the MSPE exactly; in practice, MSPE is estimated. == Formulation == If the smoothing or fitting procedure has projection matrix (i.e., hat matrix) L, which maps the observed values vector y {\displaystyle y} to predicted values vector y ^ = L y , {\displaystyle {\hat {y}}=Ly,} then PE and MSPE are formulated as: P E i = g ( x i ) − g ^ ( x i ) , {\displaystyle \operatorname {PE_{i}} =g(x_{i})-{\widehat {g}}(x_{i}),} MSPE = E ⁡ [ PE i 2 ] = ∑ i = 1 n PE i 2 ⁡ / n . {\displaystyle \operatorname {MSPE} =\operatorname {E} \left[\operatorname {PE} _{i}^{2}\right]=\sum _{i=1}^{n}\operatorname {PE} _{i}^{2}/n.} The MSPE can be decomposed into two terms: the squared bias (mean error) of the fitted values and the variance of the fitted values: MSPE = ME 2 + VAR , {\displaystyle \operatorname {MSPE} =\operatorname {ME} ^{2}+\operatorname {VAR} ,} ME = E ⁡ [ g ^ ( x i ) − g ( x i ) ] {\displaystyle \operatorname {ME} =\operatorname {E} \left[{\widehat {g}}(x_{i})-g(x_{i})\right]} VAR = E ⁡ [ ( g ^ ( x i ) − E ⁡ [ g ( x i ) ] ) 2 ] . {\displaystyle \operatorname {VAR} =\operatorname {E} \left[\left({\widehat {g}}(x_{i})-\operatorname {E} \left[{g}(x_{i})\right]\right)^{2}\right].} The quantity SSPE=nMSPE is called sum squared prediction error. The root mean squared prediction error is the square root of MSPE: RMSPE=√MSPE. == Computation of MSPE over out-of-sample data == The mean squared prediction error can be computed exactly in two contexts. First, with a data sample of length n, the data analyst may run the regression over only q of the data points (with q < n), holding back the other n – q data points with the specific purpose of using them to compute the estimated model’s MSPE out of sample (i.e., not using data that were used in the model estimation process). Since the regression process is tailored to the q in-sample points, normally the in-sample MSPE will be smaller than the out-of-sample one computed over the n – q held-back points. If the increase in the MSPE out of sample compared to in sample is relatively slight, that results in the model being viewed favorably. And if two models are to be compared, the one with the lower MSPE over the n – q out-of-sample data points is viewed more favorably, regardless of the models’ relative in-sample performances. The out-of-sample MSPE in this context is exact for the out-of-sample data points that it was computed over, but is merely an estimate of the model’s MSPE for the mostly unobserved population from which the data were drawn. Second, as time goes on more data may become available to the data analyst, and then the MSPE can be computed over these new data. == Estimation of MSPE over the population == When the model has been estimated over all available data with none held back, the MSPE of the model over the entire population of mostly unobserved data can be estimated as follows. For the model y i = g ( x i ) + σ ε i {\displaystyle y_{i}=g(x_{i})+\sigma \varepsilon _{i}} where ε i ∼ N ( 0 , 1 ) {\displaystyle \varepsilon _{i}\sim {\mathcal {N}}(0,1)} , one may write n ⋅ MSPE ⁡ ( L ) = g T ( I − L ) T ( I − L ) g + σ 2 tr ⁡ [ L T L ] . {\displaystyle n\cdot \operatorname {MSPE} (L)=g^{\text{T}}(I-L)^{\text{T}}(I-L)g+\sigma ^{2}\operatorname {tr} \left[L^{\text{T}}L\right].} Using in-sample data values, the first term on the right side is equivalent to ∑ i = 1 n ( E ⁡ [ g ( x i ) − g ^ ( x i ) ] ) 2 = E ⁡ [ ∑ i = 1 n ( y i − g ^ ( x i ) ) 2 ] − σ 2 tr ⁡ [ ( I − L ) T ( I − L ) ] . {\displaystyle \sum _{i=1}^{n}\left(\operatorname {E} \left[g(x_{i})-{\widehat {g}}(x_{i})\right]\right)^{2}=\operatorname {E} \left[\sum _{i=1}^{n}\left(y_{i}-{\widehat {g}}(x_{i})\right)^{2}\right]-\sigma ^{2}\operatorname {tr} \left[\left(I-L\right)^{T}\left(I-L\right)\right].} Thus, n ⋅ MSPE ⁡ ( L ) = E ⁡ [ ∑ i = 1 n ( y i − g ^ ( x i ) ) 2 ] − σ 2 ( n − tr ⁡ [ L ] ) . {\displaystyle n\cdot \operatorname {MSPE} (L)=\operatorname {E} \left[\sum _{i=1}^{n}\left(y_{i}-{\widehat {g}}(x_{i})\right)^{2}\right]-\sigma ^{2}\left(n-\operatorname {tr} \left[L\right]\right).} If σ 2 {\displaystyle \sigma ^{2}} is known or well-estimated by σ ^ 2 {\displaystyle {\widehat {\sigma }}^{2}} , it becomes possible to estimate MSPE by n ⋅ M S P E ^ ⁡ ( L ) = ∑ i = 1 n ( y i − g ^ ( x i ) ) 2 − σ ^ 2 ( n − tr ⁡ [ L ] ) . {\displaystyle n\cdot \operatorname {\widehat {MSPE}} (L)=\sum _{i=1}^{n}\left(y_{i}-{\widehat {g}}(x_{i})\right)^{2}-{\widehat {\sigma }}^{2}\left(n-\operatorname {tr} \left[L\right]\right).} Colin Mallows advocated this method in the construction of his model selection statistic Cp, which is a normalized version of the estimated MSPE: C p = ∑ i = 1 n ( y i − g ^ ( x i ) ) 2 σ ^ 2 − n + 2 p . {\displaystyle C_{p}={\frac {\sum _{i=1}^{n}\left(y_{i}-{\widehat {g}}(x_{i})\right)^{2}}{{\widehat {\sigma }}^{2}}}-n+2p.} where p the number of estimated parameters p and σ ^ 2 {\displaystyle {\widehat {\sigma }}^{2}} is computed from the version of the model that includes all possible regressors. That concludes this proof.
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Distribution learning theory

The distributional learning theory or learning of probability distribution is a framework in computational learning theory. It has been proposed from Michael Kearns, Yishay Mansour, Dana Ron, Ronitt Rubinfeld, Robert Schapire and Linda Sellie in 1994 and it was inspired from the PAC-framework introduced by Leslie Valiant. In this framework the input is a number of samples drawn from a distribution that belongs to a specific class of distributions. The goal is to find an efficient algorithm that, based on these samples, determines with high probability the distribution from which the samples have been drawn. Because of its generality, this framework has been used in a large variety of different fields like machine learning, approximation algorithms, applied probability and statistics. This article explains the basic definitions, tools and results in this framework from the theory of computation point of view. == Definitions == Let X {\displaystyle \textstyle X} be the support of the distributions of interest. As in the original work of Kearns et al. if X {\displaystyle \textstyle X} is finite it can be assumed without loss of generality that X = { 0 , 1 } n {\displaystyle \textstyle X=\{0,1\}^{n}} where n {\displaystyle \textstyle n} is the number of bits that have to be used in order to represent any y ∈ X {\displaystyle \textstyle y\in X} . We focus in probability distributions over X {\displaystyle \textstyle X} . There are two possible representations of a probability distribution D {\displaystyle \textstyle D} over X {\displaystyle \textstyle X} . probability distribution function (or evaluator) an evaluator E D {\displaystyle \textstyle E_{D}} for D {\displaystyle \textstyle D} takes as input any y ∈ X {\displaystyle \textstyle y\in X} and outputs a real number E D [ y ] {\displaystyle \textstyle E_{D}[y]} which denotes the probability that of y {\displaystyle \textstyle y} according to D {\displaystyle \textstyle D} , i.e. E D [ y ] = Pr [ Y = y ] {\displaystyle \textstyle E_{D}[y]=\Pr[Y=y]} if Y ∼ D {\displaystyle \textstyle Y\sim D} . generator a generator G D {\displaystyle \textstyle G_{D}} for D {\displaystyle \textstyle D} takes as input a string of truly random bits y {\displaystyle \textstyle y} and outputs G D [ y ] ∈ X {\displaystyle \textstyle G_{D}[y]\in X} according to the distribution D {\displaystyle \textstyle D} . Generator can be interpreted as a routine that simulates sampling from the distribution D {\displaystyle \textstyle D} given a sequence of fair coin tosses. A distribution D {\displaystyle \textstyle D} is called to have a polynomial generator (respectively evaluator) if its generator (respectively evaluator) exists and can be computed in polynomial time. Let C X {\displaystyle \textstyle C_{X}} a class of distribution over X, that is C X {\displaystyle \textstyle C_{X}} is a set such that every D ∈ C X {\displaystyle \textstyle D\in C_{X}} is a probability distribution with support X {\displaystyle \textstyle X} . The C X {\displaystyle \textstyle C_{X}} can also be written as C {\displaystyle \textstyle C} for simplicity. In order to evaluate learnability, it is necessary to have a way to measure how well an approximated distribution D ′ {\displaystyle \textstyle D'} fits the sampled distribution D {\displaystyle \textstyle D} . There are several ways to measure the divergence between two distributions. Three common possibilities are Kullback–Leibler divergence Total variation distance of probability measures Kolmogorov distance Total variation and Kolmogorov distance are true metrics, while KL divergence is not (it lacks symmetry). These measures are ordered by convergence strength: closeness in KL divergence implies closeness in total variation (via Pinsker's inequality), which in turn implies closeness in Kolmogorov distance. Therefore, a learnability result proven under KL divergence automatically holds under the weaker measures, but not vice versa. Since certain measures may be more appropriate in specific applications, we will use d ( D , D ′ ) {\displaystyle \textstyle d(D,D')} to denote a selected divergence between the distribution D {\displaystyle \textstyle D} and the distribution D ′ {\displaystyle \textstyle D'} . The basic input that we use in order to learn a distribution is a number of samples drawn by this distribution. For the computational point of view the assumption is that such a sample is given in a constant amount of time. So it's like having access to an oracle G E N ( D ) {\displaystyle \textstyle GEN(D)} that returns a sample from the distribution D {\displaystyle \textstyle D} . Sometimes the interest is, apart from measuring the time complexity, to measure the number of samples that have to be used in order to learn a specific distribution D {\displaystyle \textstyle D} in class of distributions C {\displaystyle \textstyle C} . This quantity is called sample complexity of the learning algorithm. In order for the problem of distribution learning to be more clear consider the problem of supervised learning as defined in. In this framework of statistical learning theory a training set S = { ( x 1 , y 1 ) , … , ( x n , y n ) } {\displaystyle \textstyle S=\{(x_{1},y_{1}),\dots ,(x_{n},y_{n})\}} and the goal is to find a target function f : X → Y {\displaystyle \textstyle f:X\rightarrow Y} that minimizes some loss function, e.g. the square loss function. More formally f = arg ⁡ min g ∫ V ( y , g ( x ) ) d ρ ( x , y ) {\displaystyle f=\arg \min _{g}\int V(y,g(x))d\rho (x,y)} , where V ( ⋅ , ⋅ ) {\displaystyle V(\cdot ,\cdot )} is the loss function, e.g. V ( y , z ) = ( y − z ) 2 {\displaystyle V(y,z)=(y-z)^{2}} and ρ ( x , y ) {\displaystyle \rho (x,y)} the probability distribution according to which the elements of the training set are sampled. If the conditional probability distribution ρ x ( y ) {\displaystyle \rho _{x}(y)} is known then the target function has the closed form f ( x ) = ∫ y y d ρ x ( y ) {\displaystyle f(x)=\int _{y}yd\rho _{x}(y)} . So the set S {\displaystyle S} is a set of samples from the probability distribution ρ ( x , y ) {\displaystyle \rho (x,y)} . Now the goal of distributional learning theory if to find ρ {\displaystyle \rho } given S {\displaystyle S} which can be used to find the target function f {\displaystyle f} . Definition of learnability A class of distributions C {\displaystyle \textstyle C} is called efficiently learnable if for every ϵ > 0 {\displaystyle \textstyle \epsilon >0} and 0 < δ ≤ 1 {\displaystyle \textstyle 0<\delta \leq 1} given access to G E N ( D ) {\displaystyle \textstyle GEN(D)} for an unknown distribution D ∈ C {\displaystyle \textstyle D\in C} , there exists a polynomial time algorithm A {\displaystyle \textstyle A} , called learning algorithm of C {\displaystyle \textstyle C} , that outputs a generator or an evaluator of a distribution D ′ {\displaystyle \textstyle D'} such that Pr [ d ( D , D ′ ) ≤ ϵ ] ≥ 1 − δ {\displaystyle \Pr[d(D,D')\leq \epsilon ]\geq 1-\delta } If we know that D ′ ∈ C {\displaystyle \textstyle D'\in C} then A {\displaystyle \textstyle A} is called proper learning algorithm, otherwise is called improper learning algorithm. In some settings the class of distributions C {\displaystyle \textstyle C} is a class with well known distributions which can be described by a set of parameters. For instance C {\displaystyle \textstyle C} could be the class of all the Gaussian distributions N ( μ , σ 2 ) {\displaystyle \textstyle N(\mu ,\sigma ^{2})} . In this case the algorithm A {\displaystyle \textstyle A} should be able to estimate the parameters μ , σ {\displaystyle \textstyle \mu ,\sigma } . In this case A {\displaystyle \textstyle A} is called parameter learning algorithm. Obviously the parameter learning for simple distributions is a very well studied field that is called statistical estimation and there is a very long bibliography on different estimators for different kinds of simple known distributions. But distributions learning theory deals with learning class of distributions that have more complicated description. == First results == In their seminal work, Kearns et al. deal with the case where A {\displaystyle \textstyle A} is described in term of a finite polynomial sized circuit and they proved the following for some specific classes of distribution. O R {\displaystyle \textstyle OR} gate distributions for this kind of distributions there is no polynomial-sized evaluator, unless # P ⊆ P / poly {\displaystyle \textstyle \#P\subseteq P/{\text{poly}}} . On the other hand, this class is efficiently learnable with generator. Parity gate distributions this class is efficiently learnable with both generator and evaluator. Mixtures of Hamming Balls this class is efficiently learnable with both generator and evaluator. Probabilistic Finite Automata this class is not efficiently learnable with evaluator under the Noisy Parity Assumption which is an impossibility assumption in the PAC learning fram
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Randomized weighted majority algorithm

The randomized weighted majority algorithm is an algorithm in machine learning theory for aggregating expert predictions to a series of decision problems. It is a simple and effective method based on weighted voting which improves on the mistake bound of the deterministic weighted majority algorithm. In fact, in the limit, its prediction rate can be arbitrarily close to that of the best-predicting expert. == Example == Imagine that every morning before the stock market opens, we get a prediction from each of our "experts" about whether the stock market will go up or down. Our goal is to somehow combine this set of predictions into a single prediction that we then use to make a buy or sell decision for the day. The principal challenge is that we do not know which experts will give better or worse predictions. The RWMA gives us a way to do this combination such that our prediction record will be nearly as good as that of the single expert which, in hindsight, gave the most accurate predictions. == Motivation == In machine learning, the weighted majority algorithm (WMA) is a deterministic meta-learning algorithm for aggregating expert predictions. In pseudocode, the WMA is as follows: initialize all experts to weight 1 for each round: add each expert's weight to the option they predicted predict the option with the largest weighted sum multiply the weights of all experts who predicted wrongly by 1 2 {\displaystyle {\frac {1}{2}}} Suppose there are n {\displaystyle n} experts and the best expert makes m {\displaystyle m} mistakes. Then, the weighted majority algorithm (WMA) makes at most 2.4 ( log 2 ⁡ n + m ) {\displaystyle 2.4(\log _{2}n+m)} mistakes. This bound is highly problematic in the case of highly error-prone experts. Suppose, for example, the best expert makes a mistake 20% of the time; that is, in N = 100 {\displaystyle N=100} rounds using n = 10 {\displaystyle n=10} experts, the best expert makes m = 20 {\displaystyle m=20} mistakes. Then, the weighted majority algorithm only guarantees an upper bound of 2.4 ( log 2 ⁡ 10 + 20 ) ≈ 56 {\displaystyle 2.4(\log _{2}10+20)\approx 56} mistakes. As this is a known limitation of the weighted majority algorithm, various strategies have been explored in order to improve the dependence on m {\displaystyle m} . In particular, we can do better by introducing randomization. Drawing inspiration from the Multiplicative Weights Update Method algorithm, we will probabilistically make predictions based on how the experts have performed in the past. Similarly to the WMA, every time an expert makes a wrong prediction, we will decrement their weight. Mirroring the MWUM, we will then use the weights to make a probability distribution over the actions and draw our action from this distribution (instead of deterministically picking the majority vote as the WMA does). == Randomized weighted majority algorithm (RWMA) == The randomized weighted majority algorithm is an attempt to improve the dependence of the mistake bound of the WMA on m {\displaystyle m} . Instead of predicting based on majority vote, the weights, are used as probabilities for choosing the experts in each round and are updated over time (hence the name randomized weighted majority). Precisely, if w i {\displaystyle w_{i}} is the weight of expert i {\displaystyle i} , let W = ∑ i w i {\displaystyle W=\sum _{i}w_{i}} . We will follow expert i {\displaystyle i} with probability w i W {\displaystyle {\frac {w_{i}}{W}}} . This results in the following algorithm: initialize all experts to weight 1. for each round: add all experts' weights together to obtain the total weight W {\displaystyle W} choose expert i {\displaystyle i} randomly with probability w i W {\displaystyle {\frac {w_{i}}{W}}} predict as the chosen expert predicts multiply the weights of all experts who predicted wrongly by β {\displaystyle \beta } The goal is to bound the worst-case expected number of mistakes, assuming that the adversary has to select one of the answers as correct before we make our coin toss. This is a reasonable assumption in, for instance, the stock market example provided above: the variance of a stock price should not depend on the opinions of experts that influence private buy or sell decisions, so we can treat the price change as if it was decided before the experts gave their recommendations for the day. The randomized algorithm is better in the worst case than the deterministic algorithm (weighted majority algorithm): in the latter, the worst case was when the weights were split 50/50. But in the randomized version, since the weights are used as probabilities, there would still be a 50/50 chance of getting it right. In addition, generalizing to multiplying the weights of the incorrect experts by β < 1 {\displaystyle \beta <1} instead of strictly 1 2 {\displaystyle {\frac {1}{2}}} allows us to trade off between dependence on m {\displaystyle m} and log 2 ⁡ n {\displaystyle \log _{2}n} . This trade-off will be quantified in the analysis section. == Analysis == Let W t {\displaystyle W_{t}} denote the total weight of all experts at round t {\displaystyle t} . Also let F t {\displaystyle F_{t}} denote the fraction of weight placed on experts which predict the wrong answer at round t {\displaystyle t} . Finally, let N {\displaystyle N} be the total number of rounds in the process. By definition, F t {\displaystyle F_{t}} is the probability that the algorithm makes a mistake on round t {\displaystyle t} . It follows from the linearity of expectation that if M {\displaystyle M} denotes the total number of mistakes made during the entire process, E [ M ] = ∑ t = 1 N F t {\displaystyle E[M]=\sum _{t=1}^{N}F_{t}} . After round t {\displaystyle t} , the total weight is decreased by ( 1 − β ) F t W t {\displaystyle \ (1-\beta )F_{t}W_{t}} , since all weights corresponding to a wrong answer are multiplied by β < 1 {\displaystyle \ \beta <1} . It then follows that W t + 1 = W t ( 1 − ( 1 − β ) F t ) {\displaystyle W_{t+1}=W_{t}(1-(1-\beta )F_{t})} . By telescoping, since W 1 = n {\displaystyle W_{1}=n} , it follows that the total weight after the process concludes is On the other hand, suppose that m {\displaystyle \ m} is the number of mistakes made by the best-performing expert. At the end, this expert has weight β m {\displaystyle \ \beta ^{m}} . It follows, then, that the total weight is at least this much; in other words, W ≥ β m {\displaystyle \ W\geq \beta ^{m}} . This inequality and the above result imply Taking the natural logarithm of both sides yields Now, the Taylor series of the natural logarithm is In particular, it follows that ln ⁡ ( 1 − ( 1 − β ) F t ) < − ( 1 − β ) F t {\displaystyle \ \ln(1-(1-\beta )F_{t})<-(1-\beta )F_{t}} . Thus, Recalling that E [ M ] = ∑ t = 1 N F t {\displaystyle E[M]=\sum _{t=1}^{N}F_{t}} and rearranging, it follows that Now, as β → 1 {\displaystyle \beta \to 1} from below, the first constant tends to 1 {\displaystyle 1} ; however, the second constant tends to + ∞ {\displaystyle +\infty } . To quantify this tradeoff, define ε = 1 − β {\displaystyle \varepsilon =1-\beta } to be the penalty associated with getting a prediction wrong. Then, again applying the Taylor series of the natural logarithm, It then follows that the mistake bound, for small ε {\displaystyle \varepsilon } , can be written in the form ( 1 + ϵ 2 + O ( ε 2 ) ) m + ϵ − 1 ln ⁡ ( n ) {\displaystyle \ \left(1+{\frac {\epsilon }{2}}+O(\varepsilon ^{2})\right)m+\epsilon ^{-1}\ln(n)} . In English, the less that we penalize experts for their mistakes, the more that additional experts will lead to initial mistakes but the closer we get to capturing the predictive accuracy of the best expert as time goes on. In particular, given a sufficiently low value of ε {\displaystyle \varepsilon } and enough rounds, the randomized weighted majority algorithm can get arbitrarily close to the correct prediction rate of the best expert. In particular, as long as m {\displaystyle m} is sufficiently large compared to ln ⁡ ( n ) {\displaystyle \ln(n)} (so that their ratio is sufficiently small), we can assign we can obtain an upper bound on the number of mistakes equal to This implies that the "regret bound" on the algorithm (that is, how much worse it performs than the best expert) is sublinear, at O ( m ln ⁡ ( n ) ) {\displaystyle O({\sqrt {m\ln(n)}})} . == Revisiting the motivation == Recall that the motivation for the randomized weighted majority algorithm was given by an example where the best expert makes a mistake 20% of the time. Precisely, in N = 100 {\displaystyle N=100} rounds, with n = 10 {\displaystyle n=10} experts, where the best expert makes m = 20 {\displaystyle m=20} mistakes, the deterministic weighted majority algorithm only guarantees an upper bound of 2.4 ( log 2 ⁡ 10 + 20 ) ≈ 56 {\displaystyle 2.4(\log _{2}10+20)\approx 56} . By the analysis above, it follows that minimizing the number of worst-case expected mistakes is equivalent to minimizing the fun
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Machine-learned interatomic potential

Machine-learned interatomic potentials (MLIPs), or simply machine learning potentials (MLPs), are interatomic potentials constructed using machine learning. Beginning in the 1990s, researchers have employed such programs to construct interatomic potentials by mapping atomic structures to their potential energies. These potentials are referred to as MLIPs or MLPs. Such machine learning potentials promised to fill the gap between density functional theory, a highly accurate but computationally intensive modelling method, and empirically derived or intuitively-approximated potentials, which were far lighter computationally but substantially less accurate. Improvements in artificial intelligence technology heightened the accuracy of MLPs while lowering their computational cost, increasing the role of machine learning in fitting potentials. Machine learning potentials began by using neural networks to tackle low-dimensional systems. While promising, these models could not systematically account for interatomic energy interactions; they could be applied to small molecules in a vacuum, or molecules interacting with frozen surfaces, but not much else – and even in these applications, the models often relied on force fields or potentials derived empirically or with simulations. These models thus remained confined to academia. Modern neural networks construct highly accurate and computationally light potentials, as theoretical understanding of materials science was increasingly built into their architectures and preprocessing. Almost all are local, accounting for all interactions between an atom and its neighbor up to some cutoff radius. There exist some nonlocal models, but these have been experimental for almost a decade. For most systems, reasonable cutoff radii enable highly accurate results. Almost all neural networks intake atomic coordinates and output potential energies. For some, these atomic coordinates are converted into atom-centered symmetry functions. From this data, a separate atomic neural network is trained for each element; each atomic network is evaluated whenever that element occurs in the given structure, and then the results are pooled together at the end. This process – in particular, the atom-centered symmetry functions which convey translational, rotational, and permutational invariances – has greatly improved machine learning potentials by significantly constraining the neural network search space. Other models use a similar process but emphasize bonds over atoms, using pair symmetry functions and training one network per atom pair. Other models to learn their own descriptors rather than using predetermined symmetry-dictating functions. These models, called message-passing neural networks (MPNNs), are graph neural networks. Treating molecules as three-dimensional graphs (where atoms are nodes and bonds are edges), the model takes feature vectors describing the atoms as input, and iteratively updates these vectors as information about neighboring atoms is processed through message functions and convolutions. These feature vectors are then used to predict the final potentials. The flexibility of this method often results in stronger, more generalizable models. In 2017, the first-ever MPNN model (a deep tensor neural network) was used to calculate the properties of small organic molecules. == Gaussian Approximation Potential (GAP) == One popular class of machine-learned interatomic potential is the Gaussian Approximation Potential (GAP), which combines compact descriptors of local atomic environments with Gaussian process regression to machine learn the potential energy surface of a given system. To date, the GAP framework has been used to successfully develop a number of MLIPs for various systems, including for elemental systems such as carbon, silicon, phosphorus, and tungsten, as well as for multicomponent systems such as Ge2Sb2Te5 and austenitic stainless steel, Fe7Cr2Ni. == Equivariant graph neural networks == A significant limitation of early MPNNs was that they were not inherently equivariant to rotations and reflections of atomic structures — meaning predictions could change depending on how a molecule was oriented in space. Beginning around 2021, a new class of models addressed this by incorporating equivariance directly into the message-passing layers using spherical harmonics and irreducible representations. Notable examples include NequIP (2021), MACE (2022), and GemNet-OC (2022). These equivariant architectures proved substantially more data-efficient and accurate than their predecessors, and became the dominant paradigm for high-accuracy MLIPs. == Universal MLIPs and large-scale datasets == Early MLIPs were system-specific, trained on a few thousand structures of a single material. A major shift occurred with the creation of large, chemically diverse datasets enabling models that generalize across many elements, bonding environments, and application domains — so-called universal MLIPs. A key driver was the Open Catalyst Project (OC20, OC22), a collaboration between Meta AI (FAIR) and Carnegie Mellon University launched in 2020. OC20 comprises approximately 1.3 million DFT relaxations across 82 elements, designed to accelerate the discovery of catalysts for renewable energy applications. It was among the first datasets large enough to train GNNs that generalize across diverse chemical systems, and established a widely-used benchmark for the field. A subsequent dataset, Open Direct Air Capture (OpenDAC 2023 and OpenDAC 2025), applied the same approach to carbon capture, providing a large computational database of metal-organic frameworks and sorbent candidates evaluated for CO₂ capture, generated using nearly 400 million CPU hours of quantum chemistry calculations in collaboration with Georgia Tech. These datasets revealed a new challenge: the GNN architectures most effective for atomic simulations were memory-intensive, as they model higher-order interactions between triplets or quadruplets of atoms, making it difficult to scale model size. Graph Parallelism, introduced by Sriram et al. (ICLR 2022), addressed this by distributing a single input graph across multiple GPUs — a distinct strategy from data parallelism (which distributes training examples) or model parallelism (which distributes layers). This enabled training GNNs with hundreds of millions to billions of parameters for the first time. Building on these foundations, Meta FAIR released the Universal Model for Atoms (UMA) in 2025, trained on approximately 500 million unique 3D atomic structures spanning molecules, materials, and catalysts — the largest training run to date for an MLIP. UMA introduced a Mixture of Linear Experts (MoLE) architecture, enabling one model to learn from datasets generated by different DFT codes and settings without significant inference overhead. It matches or surpasses specialized models across catalysis, materials, and molecular benchmarks without task-specific fine-tuning, and has been described as marking a "pre/post-UMA" divide in the field. == Applications == Catalyst discovery: MLIPs have significantly accelerated the computational screening of heterogeneous catalysts by replacing expensive DFT relaxations with fast neural network surrogates. The Open Catalyst Project explicitly targets this application, aiming to identify new catalysts for green hydrogen production and other renewable energy reactions. Carbon capture: The OpenDAC project applies universal MLIPs to screening sorbent materials for direct air capture of CO₂, a key technology for climate change mitigation. AI-accelerated screening allows evaluation of orders of magnitude more candidate materials than traditional DFT workflows. Drug discovery and molecular design: MLIPs are increasingly used in pharmaceutical research to model molecular conformations and binding energies. The Open Molecules 2025 (OMol25) dataset, released by Meta FAIR in 2025, provides high-accuracy calculations for a large set of molecular systems to support this use case. Materials discovery: Universal MLIPs enable high-throughput screening of novel inorganic materials, including battery electrolytes, semiconductors, and superconductors, by rapidly estimating stability and properties across large chemical spaces.
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Stochastic gradient descent

Stochastic gradient descent (often abbreviated SGD) is an iterative method for optimizing an objective function with suitable smoothness properties (e.g. differentiable or subdifferentiable). It can be regarded as a stochastic approximation of gradient descent optimization, since it replaces the actual gradient (calculated from the entire data set) by an estimate thereof (calculated from a randomly selected subset of the data). Especially in high-dimensional optimization problems this reduces the very high computational burden, achieving faster iterations in exchange for a lower convergence rate. The basic idea behind stochastic approximation can be traced back to the Robbins–Monro algorithm of the 1950s. Today, stochastic gradient descent has become an important optimization method in machine learning. == Background == Both statistical estimation and machine learning consider the problem of minimizing an objective function that has the form of a sum: Q ( w ) = 1 n ∑ i = 1 n Q i ( w ) , {\displaystyle Q(w)={\frac {1}{n}}\sum _{i=1}^{n}Q_{i}(w),} where the parameter w {\displaystyle w} that minimizes Q ( w ) {\displaystyle Q(w)} is to be estimated. Each summand function Q i {\displaystyle Q_{i}} is typically associated with the i {\displaystyle i} -th observation in the data set (used for training). In classical statistics, sum-minimization problems arise in least squares and in maximum-likelihood estimation (for independent observations). The general class of estimators that arise as minimizers of sums are called M-estimators. However, in statistics, it has been long recognized that requiring even local minimization is too restrictive for some problems of maximum-likelihood estimation. Therefore, contemporary statistical theorists often consider stationary points of the likelihood function (or zeros of its derivative, the score function, and other estimating equations). The sum-minimization problem also arises for empirical risk minimization. There, Q i ( w ) {\displaystyle Q_{i}(w)} is the value of the loss function at i {\displaystyle i} -th example, and Q ( w ) {\displaystyle Q(w)} is the empirical risk. When used to minimize the above function, a standard (or "batch") gradient descent method would perform the following iterations: w := w − η ∇ Q ( w ) = w − η n ∑ i = 1 n ∇ Q i ( w ) . {\displaystyle w:=w-\eta \,\nabla Q(w)=w-{\frac {\eta }{n}}\sum _{i=1}^{n}\nabla Q_{i}(w).} The step size is denoted by η {\displaystyle \eta } (sometimes called the learning rate in machine learning) and here " := {\displaystyle :=} " denotes the update of a variable in the algorithm. In many cases, the summand functions have a simple form that enables inexpensive evaluations of the sum-function and the sum gradient. For example, in statistics, one-parameter exponential families allow economical function-evaluations and gradient-evaluations. However, in other cases, evaluating the sum-gradient may require expensive evaluations of the gradients from all summand functions. When the training set is enormous and no simple formulas exist, evaluating the sums of gradients becomes very expensive, because evaluating the gradient requires evaluating all the summand functions' gradients. To economize on the computational cost at every iteration, stochastic gradient descent samples a subset of summand functions at every step. This is very effective in the case of large-scale machine learning problems. == Iterative method == In stochastic (or "on-line") gradient descent, the true gradient of Q ( w ) {\displaystyle Q(w)} is approximated by a gradient at a single sample: w := w − η ∇ Q i ( w ) . {\displaystyle w:=w-\eta \,\nabla Q_{i}(w).} As the algorithm sweeps through the training set, it performs the above update for each training sample. Several passes can be made over the training set until the algorithm converges. If this is done, the data can be shuffled for each pass to prevent cycles. Typical implementations may use an adaptive learning rate so that the algorithm converges. In pseudocode, stochastic gradient descent can be presented as : A compromise between computing the true gradient and the gradient at a single sample is to compute the gradient against more than one training sample (called a "mini-batch") at each step. This can perform significantly better than "true" stochastic gradient descent described, because the code can make use of vectorization libraries rather than computing each step separately as was first shown in where it was called "the bunch-mode back-propagation algorithm". It may also result in smoother convergence, as the gradient computed at each step is averaged over more training samples. The convergence of stochastic gradient descent has been analyzed using the theories of convex minimization and of stochastic approximation. Briefly, when the learning rates η {\displaystyle \eta } decrease with an appropriate rate, and subject to relatively mild assumptions, stochastic gradient descent converges almost surely to a global minimum when the objective function is convex or pseudoconvex, and otherwise converges almost surely to a local minimum. This is in fact a consequence of the Robbins–Siegmund theorem. == Linear regression == Suppose we want to fit a straight line y ^ = w 1 + w 2 x {\displaystyle {\hat {y}}=w_{1}+w_{2}x} to a training set with observations ( ( x 1 , y 1 ) , ( x 2 , y 2 ) … , ( x n , y n ) ) {\displaystyle ((x_{1},y_{1}),(x_{2},y_{2})\ldots ,(x_{n},y_{n}))} and corresponding estimated responses ( y ^ 1 , y ^ 2 , … , y ^ n ) {\displaystyle ({\hat {y}}_{1},{\hat {y}}_{2},\ldots ,{\hat {y}}_{n})} using least squares. The objective function to be minimized is Q ( w ) = ∑ i = 1 n Q i ( w ) = ∑ i = 1 n ( y ^ i − y i ) 2 = ∑ i = 1 n ( w 1 + w 2 x i − y i ) 2 . {\displaystyle Q(w)=\sum _{i=1}^{n}Q_{i}(w)=\sum _{i=1}^{n}\left({\hat {y}}_{i}-y_{i}\right)^{2}=\sum _{i=1}^{n}\left(w_{1}+w_{2}x_{i}-y_{i}\right)^{2}.} The last line in the above pseudocode for this specific problem will become: [ w 1 w 2 ] ← [ w 1 w 2 ] − η [ ∂ ∂ w 1 ( w 1 + w 2 x i − y i ) 2 ∂ ∂ w 2 ( w 1 + w 2 x i − y i ) 2 ] = [ w 1 w 2 ] − η [ 2 ( w 1 + w 2 x i − y i ) 2 x i ( w 1 + w 2 x i − y i ) ] . {\displaystyle {\begin{bmatrix}w_{1}\\w_{2}\end{bmatrix}}\leftarrow {\begin{bmatrix}w_{1}\\w_{2}\end{bmatrix}}-\eta {\begin{bmatrix}{\frac {\partial }{\partial w_{1}}}(w_{1}+w_{2}x_{i}-y_{i})^{2}\\{\frac {\partial }{\partial w_{2}}}(w_{1}+w_{2}x_{i}-y_{i})^{2}\end{bmatrix}}={\begin{bmatrix}w_{1}\\w_{2}\end{bmatrix}}-\eta {\begin{bmatrix}2(w_{1}+w_{2}x_{i}-y_{i})\\2x_{i}(w_{1}+w_{2}x_{i}-y_{i})\end{bmatrix}}.} Note that in each iteration or update step, the gradient is only evaluated at a single x i {\displaystyle x_{i}} . This is the key difference between stochastic gradient descent and batched gradient descent. In general, given a linear regression y ^ = ∑ k ∈ 1 : m w k x k {\displaystyle {\hat {y}}=\sum _{k\in 1:m}w_{k}x_{k}} problem, stochastic gradient descent behaves differently when m < n {\displaystyle m
Scale-invariant feature operator

In the fields of computer vision and image analysis, the scale-invariant feature operator (or SFOP) is an algorithm to detect local features in images. The algorithm was published by Förstner et al. in 2009. == Algorithm == The scale-invariant feature operator (SFOP) is based on two theoretical concepts: spiral model feature operator Desired properties of keypoint detectors: Invariance and repeatability for object recognition Accuracy to support camera calibration Interpretability: Especially corners and circles, should be part of the detected keypoints (see figure). As few control parameters as possible with clear semantics Complementarity to known detectors scale-invariant corner/circle detector. == Theory == === Maximize the weight === Maximize the weight w {\displaystyle w} = 1/variance of a point p {\displaystyle p} w ( p , α , τ , σ ) = ( N ( σ ) − 2 ) λ m i n ( M ( p , α , τ , σ ) ) Ω ( p , α , τ , σ ) {\displaystyle w(\mathbf {p} ,\alpha ,\tau ,\sigma )=\left(N(\sigma )-2\right){\frac {\lambda _{min}(M(\mathbf {p} ,\alpha ,\tau ,\sigma ))}{\Omega (\mathbf {p} ,\alpha ,\tau ,\sigma )}}} comprising: 1. the image model Ω ( p , α , τ , σ ) = ∑ n = 1 N ( σ ) [ ( q n − p ) T R α ∇ T g ( q n ) ] 2 G σ ( q n − p ) = N ( σ ) t r { R α ∇ τ ∇ τ T R α T ∗ p p T G σ ( p ) } {\displaystyle {\begin{aligned}\Omega (\mathbf {p} ,\alpha ,\tau ,\sigma )&=\sum _{n=1}^{N(\sigma )}[(\mathbf {q} _{n}-\mathbf {p} )^{T}\mathbf {R} _{\alpha }\mathbf {\nabla } _{T}g(\mathbf {q} _{n})]^{2}G_{\sigma }(\mathbf {q} _{n}-\mathbf {p} )\\&=N(\sigma )\mathbf {tr} \left\{R_{\alpha }\mathbf {\nabla } _{\tau }\mathbf {\nabla } _{\tau }^{T}R_{\alpha }^{T}\mathbf {p} \mathbf {p} ^{T}G_{\sigma }(\mathbf {p} )\right\}\end{aligned}}} 2. the smaller eigenvalue of the structure tensor M ( p , α , τ , σ ) ⏟ structure tensor = G σ ( p ) ⏟ weighted summation ∗ ( R σ ∇ τ ∇ τ T R σ T ) ⏟ squared rotated gradients {\displaystyle \underbrace {M(\mathbf {p} ,\alpha ,\tau ,\sigma )} _{\text{structure tensor}}=\underbrace {G_{\sigma }(\mathbf {p} )} _{\text{weighted summation}}\underbrace {(R_{\sigma }\nabla _{\tau }\nabla _{\tau }^{T}R_{\sigma }^{T})} _{\text{squared rotated gradients}}} === Reduce the search space === Reduce the 5-dimensional search space by linking the differentiation scale τ {\displaystyle \tau } to the integration scale τ = σ / 3 {\displaystyle \tau =\sigma /3} solving for the optimal α ^ {\displaystyle {\hat {\alpha }}} using the model Ω ( α ) = a − b cos ⁡ ( 2 α − 2 α 0 ) {\displaystyle \Omega (\alpha )=a-b\cos(2\alpha -2\alpha _{0})} and determining the parameters from three angles, e. g. Ω ( 0 ∘ ) , Ω ( 60 ∘ ) , Ω ( 120 ∘ ) → a , b , α 0 → α ^ {\displaystyle \Omega (0^{\circ }),\Omega (60^{\circ }),\Omega (120^{\circ })\quad \rightarrow \quad a,b,\alpha _{0}\quad \rightarrow \quad {\hat {\alpha }}} pre-selection possible: α = 0 ∘ → junctions , α = 90 ∘ → circular features {\displaystyle \alpha =0^{\circ }\,\rightarrow \,{\mbox{junctions}},\quad \alpha =90^{\circ }\,\rightarrow \,{\mbox{circular features}}} === Filter potential keypoints === non-maxima suppression over scale, space and angle thresholding the isotropy λ 2 ( M ) {\displaystyle \lambda _{2(M)}} :eigenvalues characterize the shape of the keypoint, smallest eigenvalue has to be larger than threshold T λ {\displaystyle T_{\lambda }} derived from noise variance V ( n ) {\displaystyle V(n)} and significance level S {\displaystyle S} : T λ ( V ( n ) , τ , σ , S ) = N ( σ ) 16 π τ 4 V ( n ) χ 2 , S 2 {\displaystyle T_{\lambda }(V(n),\tau ,\sigma ,S)={\frac {N(\sigma )}{16\pi \tau ^{4}}}V(n)\chi _{2,S}^{2}} == Algorithm == == Results == === Interpretability of SFOP keypoints ===
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Andrej Mrvar

Andrej Mrvar is a Slovenian computer scientist and a professor at the University of Ljubljana's Faculty of Social Sciences. He is known for his work in network analysis, graph drawing, decision making, virtual reality, timing and data processing of sports competitions. == Education and career == He is well known for his work on Pajek, a free software for analysis and visualization of large networks. Mrvar began work on Pajek in 1996 with Vladimir Batagelj. His book Exploratory Social Network Analysis with Pajek, coauthored with Wouter de Nooy and Vladimir Batagelj, is his most cited work. It was published by Cambridge University Press in three editions (first 2005, second 2011, and third 2018). The book was translated into Japanese (2009) and Chinese (first edition 2012, second 2014). With Anuška Ferligoj, he was a founding co-editor-in-chief of the Metodološki zvezki - Advances in Methodology and Statistics journal. == Awards and honors == Vidmar Award (Faculty of Electrical and Computer Engineering, University of Ljubljana): 1988, 1990 First prizes for contributions (with Vladimir Batagelj) to Graph Drawing Contests in years: 1995, 1996, 1997, 1998, 1999, 2000 and 2005 / Graph Drawing Hall of Fame. Award of University of Ljubljana for contributions in education and research (Svečana listina Univerze v Ljubljani za pomembne dosežke na področju vzgojnoizobraževalnega in znanstvenoraziskovalega dela): 2001 The INSNA's William D. Richards Software award for work on Pajek (with Vladimir Batagelj): 2013 Award of Faculty of Social Sciences, University of Ljubljana for scientific excellence (Priznanje za znanstveno odličnost): 2013 == Selected publications == Wouter de Nooy, Andrej Mrvar, Vladimir Batagelj, Mark Granovetter (Series Editor), Exploratory Social Network Analysis with Pajek (Structural Analysis in the Social Sciences), Cambridge University Press (First Edition: 2005, Second Edition: 2011, Third Edition: 2018 ). Japanese Translation (2010). Chinese Translation (First Edition: 2012, Second Edition: 2014) Andrej Mrvar and Vladimir Batagelj, Analysis and visualization of large networks with program package Pajek. Complex Adaptive Systems Modeling, 4:6. SpringerOpen, 2016 Vladimir Batagelj and Andrej Mrvar, Some Analyses of Erdős Collaboration Graph, Social Networks, 22, 173–186, 2000 Vladimir Batagelj and Andrej Mrvar, A Subquadratic Triad Census Algorithm for Large Sparse Networks with Small Maximum Degree. Social Networks, 23, 237–243, 2001 Patrick Doreian and Andrej Mrvar, A Partitioning Approach to Structural Balance, Social Networks, 18, 149–168, 1996 Patrick Doreian and Andrej Mrvar, Partitioning Signed Social Networks, Social Networks, 31, 1–11, 2009 Andrej Mrvar and Patrick Doreian, Partitioning Signed Two-Mode Networks, Journal of Mathematical Sociology, 33, 196–221, 2009 Patrick Doreian and Andrej Mrvar, The international reach of the Koch brothers network. In: Antonyuk, A. and Basov, N. (Eds.): Networks in the Global World V. NetGloW 2020. Lecture Notes in Networks and Systems, 181, 225–235. Springer, 2021 Patrick Doreian and Andrej Mrvar, Delineating Changes in the Fundamental Structure of Signed Networks, Frontiers in Physics, 294, 1–11, 2021 Patrick Doreian and Andrej Mrvar, Hubs and Authorities in the Koch Brothers Network. Social Networks, Social Networks, 64, 148–157, 2021 Patrick Doreian and Andrej Mrvar, Public issues, policy proposals, social movements, and the interests of the Koch Brothers network of allies, Quality and Quantity, 56, 305–322, 2022 Douglas R. White, Vladimir Batagelj, Andrej Mrvar, Analyzing Large Kinship and Marriage Networks with Pgraph and Pajek. Social Science Computer Review, 17, 245–274, 1999 Ion Georgiou, Ronald Concer, Andrej Mrvar, A Systemic Approach to Sociometric Group Research: Advancing The Work of Leslie Day Zeleny, 1939–1947, Social Networks, 63, 174–200, 2020
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Visible (mobile app)

Visible is a health tracking mobile app for people with long COVID and myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS). The company was founded by a Harry Leeming, an engineer from London living with long Covid since 2020, and Luke Martin-Fuller. In November 2022, Visible released an open beta of an app that aims to help people pace their activities to avoid post-exertional malaise. The app gathers data on exertion levels, symptom severity, and heart-rate variability. HRV is approximated using a smartphone's camera via a technique called photoplethysmography, and according to the app's developers, can indicate how much someone needs rest. The app is currently free, but is expected to be freemium in the future. Users can also opt to allow their data be used for research purposes. In July 2023, Visible and Imperial College London announced the start of the first two studies. One is on the effects of the menstrual cycle on long COVID symptoms, and the other is on the condition's epidemiology and economic impact. Visible has announced plans to couple the app with activity trackers for continuous monitoring of heart-rate and actimetry data, which the developers claim will be more effective. As of 2022, no clinical trials on Visible's effectiveness have been conducted.
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GeWorkbench

geWorkbench (genomics Workbench) is an open-source software platform for integrated genomic data analysis. It is a desktop application written in the programming language Java. geWorkbench uses a component architecture. As of 2016, there are more than 70 plug-ins available, providing for the visualization and analysis of gene expression, sequence, and structure data. geWorkbench is the Bioinformatics platform of MAGNet, the National Center for the Multi-scale Analysis of Genomic and Cellular Networks, one of the 8 National Centers for Biomedical Computing funded through the NIH Roadmap (NIH Common Fund). Many systems and structure biology tools developed by MAGNet investigators are available as geWorkbench plugins. == Features == Computational analysis tools such as t-test, hierarchical clustering, self-organizing maps, regulatory network reconstruction, BLAST searches, pattern-motif discovery, protein structure prediction, structure-based protein annotation, etc. Visualization of gene expression (heatmaps, volcano plot), molecular interaction networks (through Cytoscape), protein sequence and protein structure data (e.g., MarkUs). Integration of gene and pathway annotation information from curated sources as well as through Gene Ontology enrichment analysis. Component integration through platform management of inputs and outputs. Among data that can be shared between components are expression datasets, interaction networks, sample and marker (gene) sets and sequences. Dataset history tracking - complete record of data sets used and input settings. Integration with 3rd party tools such as GenePattern, Cytoscape, and Genomespace. Demonstrations of each feature described can be found at GeWorkbench-web Tutorials. == Versions == geWorkbench is open-source software that can be downloaded and installed locally. A zip file of the released version Java source is also available. Prepackaged installer versions also exist for Windows, Macintosh, and Linux.
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Multilinear principal component analysis

Multilinear principal component analysis (MPCA) is a multilinear extension of principal component analysis (PCA) that is used to analyze M-way arrays, also informally referred to as "data tensors". M-way arrays may be modeled by linear tensor models, such as CANDECOMP/Parafac, or by multilinear tensor models, such as multilinear principal component analysis (MPCA) or multilinear (tensor) independent component analysis (MICA). In 2005, Vasilescu and Terzopoulos introduced the Multilinear PCA terminology as a way to better differentiate between multilinear data models that employed 2nd order statistics versus higher order statistics to compute a set of independent components for each mode, such as Multilinear ICA Multilinear PCA may be applied to compute the causal factors of data formation, or as signal processing tool on data tensors whose individual observation have either been vectorized, or whose observations are treated as a collection of column/row observations, an "observation as a matrix", and concatenated into a data tensor. The latter approach is suitable for compression and reducing redundancy in the rows, columns and fibers that are unrelated to the causal factors of data formation. Vasilescu and Terzopoulos in their paper "TensorFaces" introduced the M-mode SVD algorithm which are algorithms misidentified in the literature as the HOSVD or the Tucker which employ the power method or gradient descent, respectively. Vasilescu and Terzopoulos framed the data analysis, recognition and synthesis problems as multilinear tensor problems. Data is viewed as the compositional consequence of several causal factors, that are well suited for multi-modal tensor factor analysis. The power of the tensor framework was showcased by analyzing human motion joint angles, facial images or textures in the following papers: Human Motion Signatures (CVPR 2001, ICPR 2002), face recognition – TensorFaces, (ECCV 2002, CVPR 2003, etc.) and computer graphics – TensorTextures (Siggraph 2004). == The algorithm == The MPCA solution follows the alternating least square (ALS) approach. It is iterative in nature. As in PCA, MPCA works on centered data. Centering is a little more complicated for tensors, and it is problem dependent. == Feature selection == MPCA features: Supervised MPCA is employed in causal factor analysis that facilitates object recognition while a semi-supervised MPCA feature selection is employed in visualization tasks. == Extensions == Various extension of MPCA: Robust MPCA (RMPCA) Multi-Tensor Factorization, that also finds the number of components automatically (MTF)
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