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  • Cross-entropy method

    Cross-entropy method

    The cross-entropy (CE) method is a Monte Carlo method for importance sampling and optimization. It is applicable to both combinatorial and continuous problems, with either a static or noisy objective. The method approximates the optimal importance sampling estimator by repeating two phases: Draw a sample from a probability distribution. Minimize the cross-entropy between this distribution and a target distribution to produce a better sample in the next iteration. Reuven Rubinstein developed the method in the context of rare-event simulation, where tiny probabilities must be estimated, for example in network reliability analysis, queueing models, or performance analysis of telecommunication systems. The method has also been applied to the traveling salesman, quadratic assignment, DNA sequence alignment, max-cut and buffer allocation problems. == Estimation via importance sampling == Consider the general problem of estimating the quantity ℓ = E u [ H ( X ) ] = ∫ H ( x ) f ( x ; u ) d x {\displaystyle \ell =\mathbb {E} _{\mathbf {u} }[H(\mathbf {X} )]=\int H(\mathbf {x} )\,f(\mathbf {x} ;\mathbf {u} )\,{\textrm {d}}\mathbf {x} } , where H {\displaystyle H} is some performance function and f ( x ; u ) {\displaystyle f(\mathbf {x} ;\mathbf {u} )} is a member of some parametric family of distributions. Using importance sampling this quantity can be estimated as ℓ ^ = 1 N ∑ i = 1 N H ( X i ) f ( X i ; u ) g ( X i ) {\displaystyle {\hat {\ell }}={\frac {1}{N}}\sum _{i=1}^{N}H(\mathbf {X} _{i}){\frac {f(\mathbf {X} _{i};\mathbf {u} )}{g(\mathbf {X} _{i})}}} , where X 1 , … , X N {\displaystyle \mathbf {X} _{1},\dots ,\mathbf {X} _{N}} is a random sample from g {\displaystyle g\,} . For positive H {\displaystyle H} , the theoretically optimal importance sampling density (PDF) is given by g ∗ ( x ) = H ( x ) f ( x ; u ) / ℓ {\displaystyle g^{}(\mathbf {x} )=H(\mathbf {x} )f(\mathbf {x} ;\mathbf {u} )/\ell } . This, however, depends on the unknown ℓ {\displaystyle \ell } . The CE method aims to approximate the optimal PDF by adaptively selecting members of the parametric family that are closest (in the Kullback–Leibler sense) to the optimal PDF g ∗ {\displaystyle g^{}} . == Generic CE algorithm == Choose initial parameter vector v ( 0 ) {\displaystyle \mathbf {v} ^{(0)}} ; set t = 1. Generate a random sample X 1 , … , X N {\displaystyle \mathbf {X} _{1},\dots ,\mathbf {X} _{N}} from f ( ⋅ ; v ( t − 1 ) ) {\displaystyle f(\cdot ;\mathbf {v} ^{(t-1)})} Solve for v ( t ) {\displaystyle \mathbf {v} ^{(t)}} , where v ( t ) = argmax v ⁡ 1 N ∑ i = 1 N H ( X i ) f ( X i ; u ) f ( X i ; v ( t − 1 ) ) log ⁡ f ( X i ; v ) {\displaystyle \mathbf {v} ^{(t)}=\mathop {\textrm {argmax}} _{\mathbf {v} }{\frac {1}{N}}\sum _{i=1}^{N}H(\mathbf {X} _{i}){\frac {f(\mathbf {X} _{i};\mathbf {u} )}{f(\mathbf {X} _{i};\mathbf {v} ^{(t-1)})}}\log f(\mathbf {X} _{i};\mathbf {v} )} If convergence is reached then stop; otherwise, increase t by 1 and reiterate from step 2. In several cases, the solution to step 3 can be found analytically. Situations in which this occurs are When f {\displaystyle f\,} belongs to the natural exponential family When f {\displaystyle f\,} is discrete with finite support When H ( X ) = I { x ∈ A } {\displaystyle H(\mathbf {X} )=\mathrm {I} _{\{\mathbf {x} \in A\}}} and f ( X i ; u ) = f ( X i ; v ( t − 1 ) ) {\displaystyle f(\mathbf {X} _{i};\mathbf {u} )=f(\mathbf {X} _{i};\mathbf {v} ^{(t-1)})} , then v ( t ) {\displaystyle \mathbf {v} ^{(t)}} corresponds to the maximum likelihood estimator based on those X k ∈ A {\displaystyle \mathbf {X} _{k}\in A} . == Continuous optimization—example == The same CE algorithm can be used for optimization, rather than estimation. Suppose the problem is to maximize some function S {\displaystyle S} , for example, S ( x ) = e − ( x − 2 ) 2 + 0.8 e − ( x + 2 ) 2 {\displaystyle S(x)={\textrm {e}}^{-(x-2)^{2}}+0.8\,{\textrm {e}}^{-(x+2)^{2}}} . To apply CE, one considers first the associated stochastic problem of estimating P θ ( S ( X ) ≥ γ ) {\displaystyle \mathbb {P} _{\boldsymbol {\theta }}(S(X)\geq \gamma )} for a given level γ {\displaystyle \gamma \,} , and parametric family { f ( ⋅ ; θ ) } {\displaystyle \left\{f(\cdot ;{\boldsymbol {\theta }})\right\}} , for example the 1-dimensional Gaussian distribution, parameterized by its mean μ t {\displaystyle \mu _{t}\,} and variance σ t 2 {\displaystyle \sigma _{t}^{2}} (so θ = ( μ , σ 2 ) {\displaystyle {\boldsymbol {\theta }}=(\mu ,\sigma ^{2})} here). Hence, for a given γ {\displaystyle \gamma \,} , the goal is to find θ {\displaystyle {\boldsymbol {\theta }}} so that D K L ( I { S ( x ) ≥ γ } ‖ f θ ) {\displaystyle D_{\mathrm {KL} }({\textrm {I}}_{\{S(x)\geq \gamma \}}\|f_{\boldsymbol {\theta }})} is minimized. This is done by solving the sample version (stochastic counterpart) of the KL divergence minimization problem, as in step 3 above. It turns out that parameters that minimize the stochastic counterpart for this choice of target distribution and parametric family are the sample mean and sample variance corresponding to the elite samples, which are those samples that have objective function value ≥ γ {\displaystyle \geq \gamma } . The worst of the elite samples is then used as the level parameter for the next iteration. This yields the following randomized algorithm that happens to coincide with the so-called Estimation of Multivariate Normal Algorithm (EMNA), an estimation of distribution algorithm. === Pseudocode === // Initialize parameters μ := −6 σ2 := 100 t := 0 maxits := 100 N := 100 Ne := 10 // While maxits not exceeded and not converged while t < maxits and σ2 > ε do // Obtain N samples from current sampling distribution X := SampleGaussian(μ, σ2, N) // Evaluate objective function at sampled points S := exp(−(X − 2) ^ 2) + 0.8 exp(−(X + 2) ^ 2) // Sort X by objective function values in descending order X := sort(X, S) // Update parameters of sampling distribution via elite samples μ := mean(X(1:Ne)) σ2 := var(X(1:Ne)) t := t + 1 // Return mean of final sampling distribution as solution return μ == Related methods == Simulated annealing Genetic algorithms Harmony search Estimation of distribution algorithm Tabu search Natural Evolution Strategy Ant colony optimization algorithms

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  • Astrostatistics

    Astrostatistics

    Astrostatistics is a discipline which spans astrophysics, statistical analysis and data mining. It is used to process the vast amount of data produced by automated scanning of the cosmos, to characterize complex datasets, and to link astronomical data to astrophysical theory. Many branches of statistics are involved in astronomical analysis including nonparametrics, multivariate regression and multivariate classification, time series analysis, and especially Bayesian inference. The field is closely related to astroinformatics.

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  • Granular computing

    Granular computing

    Granular computing is an emerging computing paradigm of information processing that concerns the processing of complex information entities called "information granules", which arise in the process of data abstraction and derivation of knowledge from information or data. Generally speaking, information granules are collections of entities that usually originate at the numeric level and are arranged together due to their similarity, functional or physical adjacency, indistinguishability, coherency, or the like. At present, granular computing is more a theoretical perspective than a coherent set of methods or principles. As a theoretical perspective, it encourages an approach to data that recognizes and exploits the knowledge present in data at various levels of resolution or scales. In this sense, it encompasses all methods which provide flexibility and adaptability in the resolution at which knowledge or information is extracted and represented. == Types of granulation == As mentioned above, granular computing is not an algorithm or process; there is no particular method that is called "granular computing". It is rather an approach to looking at data that recognizes how different and interesting regularities in the data can appear at different levels of granularity, much as different features become salient in satellite images of greater or lesser resolution. On a low-resolution satellite image, for example, one might notice interesting cloud patterns representing cyclones or other large-scale weather phenomena, while in a higher-resolution image, one misses these large-scale atmospheric phenomena but instead notices smaller-scale phenomena, such as the interesting pattern that is the streets of Manhattan. The same is generally true of all data: At different resolutions or granularities, different features and relationships emerge. The aim of granular computing is to try to take advantage of this fact in designing more effective machine-learning and reasoning systems. There are several types of granularity that are often encountered in data mining and machine learning, and we review them below: === Value granulation (discretization/quantization) === One type of granulation is the quantization of variables. It is very common that in data mining or machine-learning applications the resolution of variables needs to be decreased in order to extract meaningful regularities. An example of this would be a variable such as "outside temperature" (temp), which in a given application might be recorded to several decimal places of precision (depending on the sensing apparatus). However, for purposes of extracting relationships between "outside temperature" and, say, "number of health-club applications" (club), it will generally be advantageous to quantize "outside temperature" into a smaller number of intervals. ==== Motivations ==== There are several interrelated reasons for granulating variables in this fashion: Based on prior domain knowledge, there is no expectation that minute variations in temperature (e.g., the difference between 80–80.7 °F (26.7–27.1 °C)) could have an influence on behaviors driving the number of health-club applications. For this reason, any "regularity" which our learning algorithms might detect at this level of resolution would have to be spurious, as an artifact of overfitting. By coarsening the temperature variable into intervals the difference between which we do anticipate (based on prior domain knowledge) might influence number of health-club applications, we eliminate the possibility of detecting these spurious patterns. Thus, in this case, reducing resolution is a method of controlling overfitting. By reducing the number of intervals in the temperature variable (i.e., increasing its grain size), we increase the amount of sample data indexed by each interval designation. Thus, by coarsening the variable, we increase sample sizes and achieve better statistical estimation. In this sense, increasing granularity provides an antidote to the so-called curse of dimensionality, which relates to the exponential decrease in statistical power with increase in number of dimensions or variable cardinality. Independent of prior domain knowledge, it is often the case that meaningful regularities (i.e., which can be detected by a given learning methodology, representational language, etc.) may exist at one level of resolution and not at another. For example, a simple learner or pattern recognition system may seek to extract regularities satisfying a conditional probability threshold such as p ( Y = y j | X = x i ) ≥ α . {\displaystyle p(Y=y_{j}|X=x_{i})\geq \alpha .} In the special case where α = 1 , {\displaystyle \alpha =1,} this recognition system is essentially detecting logical implication of the form X = x i → Y = y j {\displaystyle X=x_{i}\rightarrow Y=y_{j}} or, in words, "if X = x i , {\displaystyle X=x_{i},} then Y = y j {\displaystyle Y=y_{j}} ". The system's ability to recognize such implications (or, in general, conditional probabilities exceeding threshold) is partially contingent on the resolution with which the system analyzes the variables. As an example of this last point, consider the feature space shown to the right. The variables may each be regarded at two different resolutions. Variable X {\displaystyle X} may be regarded at a high (quaternary) resolution wherein it takes on the four values { x 1 , x 2 , x 3 , x 4 } {\displaystyle \{x_{1},x_{2},x_{3},x_{4}\}} or at a lower (binary) resolution wherein it takes on the two values { X 1 , X 2 } . {\displaystyle \{X_{1},X_{2}\}.} Similarly, variable Y {\displaystyle Y} may be regarded at a high (quaternary) resolution or at a lower (binary) resolution, where it takes on the values { y 1 , y 2 , y 3 , y 4 } {\displaystyle \{y_{1},y_{2},y_{3},y_{4}\}} or { Y 1 , Y 2 } , {\displaystyle \{Y_{1},Y_{2}\},} respectively. At the high resolution, there are no detectable implications of the form X = x i → Y = y j , {\displaystyle X=x_{i}\rightarrow Y=y_{j},} since every x i {\displaystyle x_{i}} is associated with more than one y j , {\displaystyle y_{j},} and thus, for all x i , {\displaystyle x_{i},} p ( Y = y j | X = x i ) < 1. {\displaystyle p(Y=y_{j}|X=x_{i})<1.} However, at the low (binary) variable resolution, two bilateral implications become detectable: X = X 1 ↔ Y = Y 1 {\displaystyle X=X_{1}\leftrightarrow Y=Y_{1}} and X = X 2 ↔ Y = Y 2 {\displaystyle X=X_{2}\leftrightarrow Y=Y_{2}} , since every X 1 {\displaystyle X_{1}} occurs iff Y 1 {\displaystyle Y_{1}} and X 2 {\displaystyle X_{2}} occurs iff Y 2 . {\displaystyle Y_{2}.} Thus, a pattern recognition system scanning for implications of this kind would find them at the binary variable resolution, but would fail to find them at the higher quaternary variable resolution. ==== Issues and methods ==== It is not feasible to exhaustively test all possible discretization resolutions on all variables in order to see which combination of resolutions yields interesting or significant results. Instead, the feature space must be preprocessed (often by an entropy analysis of some kind) so that some guidance can be given as to how the discretization process should proceed. Moreover, one cannot generally achieve good results by naively analyzing and discretizing each variable independently, since this may obliterate the very interactions that we had hoped to discover. A sample of papers that address the problem of variable discretization in general, and multiple-variable discretization in particular, is as follows: Chiu, Wong & Cheung (1991), Bay (2001), Liu et al. (2002), Wang & Liu (1998), Zighed, Rabaséda & Rakotomalala (1998), Catlett (1991), Dougherty, Kohavi & Sahami (1995), Monti & Cooper (1999), Fayyad & Irani (1993), Chiu, Cheung & Wong (1990), Nguyen & Nguyen (1998), Grzymala-Busse & Stefanowski (2001), Ting (1994), Ludl & Widmer (2000), Pfahringer (1995), An & Cercone (1999), Chiu & Cheung (1989), Chmielewski & Grzymala-Busse (1996), Lee & Shin (1994), Liu & Wellman (2002), Liu & Wellman (2004). === Variable granulation (clustering/aggregation/transformation) === Variable granulation is a term that could describe a variety of techniques, most of which are aimed at reducing dimensionality, redundancy, and storage requirements. We briefly describe some of the ideas here, and present pointers to the literature. ==== Variable transformation ==== A number of classical methods, such as principal component analysis, multidimensional scaling, factor analysis, and structural equation modeling, and their relatives, fall under the genus of "variable transformation." Also in this category are more modern areas of study such as dimensionality reduction, projection pursuit, and independent component analysis. The common goal of these methods in general is to find a representation of the data in terms of new variables, which are a linear or nonlinear transformation of the original variables, and in which important stati

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  • Surrogate model

    Surrogate model

    A surrogate model is an engineering method used when an outcome of interest cannot be easily measured or computed, so an approximate mathematical model of the outcome is used instead. Most engineering design problems require experiments and/or simulations to evaluate design objective and constraint functions as a function of design variables. For example, in order to find the optimal airfoil shape for an aircraft wing, an engineer simulates the airflow around the wing for different shape variables (e.g., length, curvature, material, etc.). For many real-world problems, however, a single simulation can take many minutes, hours, or even days to complete. As a result, routine tasks such as design optimization, design space exploration, sensitivity analysis and "what-if" analysis become impossible since they require thousands or even millions of simulation evaluations. One way of alleviating this burden is by constructing approximation models, known as surrogate models, metamodels or emulators, that mimic the behavior of the simulation model as closely as possible while being computationally cheaper to evaluate. Surrogate models are constructed using a data-driven, bottom-up approach. The exact, inner working of the simulation code is not assumed to be known (or even understood), relying solely on the input-output behavior. A model is constructed based on modeling the response of the simulator to a limited number of intelligently chosen data points. This approach is also known as behavioral modeling or black-box modeling, though the terminology is not always consistent. When only a single design variable is involved, the process is known as curve fitting. Though using surrogate models in lieu of experiments and simulations in engineering design is more common, surrogate modeling may be used in many other areas of science where there are expensive experiments and/or function evaluations. == Goals == The scientific challenge of surrogate modeling is the generation of a surrogate that is as accurate as possible, using as few simulation evaluations as possible. The process comprises three major steps which may be interleaved iteratively: Sample selection (also known as sequential design, optimal experimental design (OED) or active learning) Construction of the surrogate model and optimizing the model parameters (i.e., bias-variance tradeoff) Appraisal of the accuracy of the surrogate. The accuracy of the surrogate depends on the number and location of samples (expensive experiments or simulations) in the design space. A systematic data representation during training can improve model scalability, thereby reducing the need for expensive simulations. Various design of experiments (DOE) techniques cater to different sources of errors, in particular, errors due to noise in the data or errors due to an improper surrogate model. == Types of surrogate models == Popular surrogate modeling approaches are: polynomial response surfaces; kriging; more generalized Bayesian approaches; gradient-enhanced kriging (GEK); radial basis function; support vector machines; space mapping; artificial neural networks and Bayesian networks. Other methods recently explored include Fourier surrogate modeling , random forests, convolutional neural networks, and generative adversarial networks. For some problems, the nature of the true function is not known a priori, and therefore it is not clear which surrogate model will be the most accurate one. In addition, there is no consensus on how to obtain the most reliable estimates of the accuracy of a given surrogate. Many other problems have known physics properties. In these cases, physics-based surrogates such as space-mapping based models are commonly used. == Invariance properties == Recently proposed comparison-based surrogate models (e.g., ranking support vector machines) for evolutionary algorithms, such as CMA-ES, allow preservation of some invariance properties of surrogate-assisted optimizers: Invariance with respect to monotonic transformations of the function (scaling) Invariance with respect to orthogonal transformations of the search space (rotation) == Applications == An important distinction can be made between two different applications of surrogate models: design optimization and design space approximation (also known as emulation). In surrogate model-based optimization, an initial surrogate is constructed using some of the available budgets of expensive experiments and/or simulations. The remaining experiments/simulations are run for designs which the surrogate model predicts may have promising performance. The process usually takes the form of the following search/update procedure. Initial sample selection (the experiments and/or simulations to be run) Construct surrogate model Search surrogate model (the model can be searched extensively, e.g., using a genetic algorithm, as it is cheap to evaluate) Run and update experiment/simulation at new location(s) found by search and add to sample Iterate steps 2 to 4 until out of time or design is "good enough" Depending on the type of surrogate used and the complexity of the problem, the process may converge on a local or global optimum, or perhaps none at all. In design space approximation, one is not interested in finding the optimal parameter vector, but rather in the global behavior of the system. Here the surrogate is tuned to mimic the underlying model as closely as needed over the complete design space. Such surrogates are a useful, cheap way to gain insight into the global behavior of the system. Optimization can still occur as a post-processing step, although with no update procedure (see above), the optimum found cannot be validated. == Surrogate modeling software == Surrogate Modeling Toolbox (SMT: https://github.com/SMTorg/smt) is a Python package that contains a collection of surrogate modeling methods, sampling techniques, and benchmarking functions. This package provides a library of surrogate models that is simple to use and facilitates the implementation of additional methods. SMT is different from existing surrogate modeling libraries because of its emphasis on derivatives, including training derivatives used for gradient-enhanced modeling, prediction derivatives, and derivatives with respect to the training data. It also includes new surrogate models that are not available elsewhere: kriging by partial-least squares reduction and energy-minimizing spline interpolation. Python library SAMBO Optimization supports sequential optimization with arbitrary models, with tree-based models and Gaussian process models built in. Surrogates.jl is a Julia packages which offers tools like random forests, radial basis methods and kriging. == Surrogate-Assisted Evolutionary Algorithms (SAEAs) == SAEAs are an advanced class of optimization techniques that integrate evolutionary algorithms (EAs) with surrogate models. In traditional EAs, evaluating the fitness of candidate solutions often requires computationally expensive simulations or experiments. SAEAs address this challenge by building a surrogate model, which is a computationally inexpensive approximation of the objective function or constraint functions. The surrogate model serves as a substitute for the actual evaluation process during the evolutionary search. It allows the algorithm to quickly estimate the fitness of new candidate solutions, thereby reducing the number of expensive evaluations needed. This significantly speeds up the optimization process, especially in cases where the objective function evaluations are time-consuming or resource-intensive. SAEAs typically involve three main steps: (1) building the surrogate model using a set of initial sampled data points, (2) performing the evolutionary search using the surrogate model to guide the selection, crossover, and mutation operations, and (3) periodically updating the surrogate model with new data points generated during the evolutionary process to improve its accuracy. By balancing exploration (searching new areas in the solution space) and exploitation (refining known promising areas), SAEAs can efficiently find high-quality solutions to complex optimization problems. They have been successfully applied in various fields, including engineering design, machine learning, and computational finance, where traditional optimization methods may struggle due to the high computational cost of fitness evaluations.

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  • D4Science

    D4Science

    D4Science is a Data Infrastructure offering services by community-driven virtual research environments. In particular, it supports communities of practice willing to implement open science practices, thus it is an Open Science Infrastructure. The infrastructure follows the system of systems approach, where the constituent systems (Service providers) offer "resources" (namely services and by them data, computing, storage) assembled together to implement the overall set of D4Science services. In particular, D4Science aggregates "domain agnostic" service providers as well as community-specific ones to build a unifying space where the aggregated resources can be exploited via Virtual research Environments and their services. It is spread across several sites, the primary one is hosted by the Istituto di Scienza e Tecnologie dell'Informazione of National Research Council (Italy). At the earth of this infrastructure there is an Open Source Software named gCube system. == Services == D4Science offers: Virtual Research Environment as a Service providing any community of practice with a dedicated working environment supporting any knowledge production process in a collaborative way, in fact every VRE enables computer-supported cooperative work by design. D4Science-based VREs are web-based, community-oriented, collaborative, user-friendly, open-science-enabler working environments for scientists and practitioners willing to work together to perform a set of (research) task. From the end-user perspective, each VRE manifests in a unifying web application (and a set of application programming interfaces (APIs)): (a) comprising several applications organised in specific menu items and (b) running in a plain web browser. Every application is providing VRE users with facilities implemented by relying on one or more services provisioned by diverse providers. Among the basic services every VRE is equipped with there are a Social Networking area enabling collaborative and open discussions on any topic and disseminating information of interest for the community, for example, the availability of a research outcome; a Workspace for storing, organizing and sharing any version of a research artifact, including dataset and model implementation; a User Management dashboard for managing membership and roles; a Catalogue Service recording the assets worth being published thus to make it possible for others to be informed and make use of these assets. Science Gateway as a Service providing a community of practice with a dedicated science gateway hosting a selected set of virtual research environments. Data Analytics at scale for data analytics including: a proprietary data analytics platform (DataMiner) to execute analytics tasks either by relying on methods provided by the user or by others. It is endowed with importing and sharing facilities for analytics methods implemented in heterogeneous forms including R, Java, Python, and KNIME. The platform enacts tasks execution by a distributed and hybrid computing infrastructure. Moreover, one of the worth highlighting feature of this platform is its open science-friendliness. All the analytics methods integrated in it are exposed by a standard protocol (the OGC WPS protocol) clients can use to get informed on available methods as well as to start processes, monitor their execution and access results. Every analytics task performed by the platform automatically produces a provenance record catering for the reproducibility of the task; an RStudio-based development environment for R enabling to perform statistical computing tasks in the cloud. This RStudio environment is (i) preconfigured with libraries and packages to ease the execution of common data analytics tasks, and (ii) provides seamless access to the VRE Workspace enabling sharing of resources with other members of the same working environment. a Jupyter-based notebook environment for developing and executing interactive computing by JupyterLab instances. Each JupyterLab is (i) preconfigured with libraries and packages to ease the execution of common data analytics tasks, and (ii) provides access to the VRE Workspace enabling sharing of resources with other members of the same working environment. == Community == The D4Science Infrastructure serves more than 24,000 registered users (August 2024) through 177 active VREs offered via 20 Science gateways. This extensive infrastructure not only supports a diverse range of scientific communities but also fosters significant engagement and collaboration among researchers worldwide. Engagement within the D4Science community is robust, with users benefiting from user-friendly application environments tailored to their specific needs. The platform allows users to securely preserve, access, and share their data from anywhere, fostering a collaborative and inclusive research environment. Additionally, groups of users can create their own virtual environments and customise them with the applications they need, further enhancing the platform's flexibility and usability. Supported communities and cases range from Agri-food to Social Data Science, Earth Science and Marine Science. These diverse applications demonstrate the versatility and broad applicability of the D4Science Infrastructure, making it an invaluable resource for researchers across various scientific domains. == History == The D4Science development has been supported by several European-funded projects. DILIGENT (2004-2007) in the Sixth Framework Programme for Research and Technological Development was the forerunner where a testbed infrastructure built by integrating digital library and grid computing technologies and resources was conceived and developed to serve the needs of communities of practice involved in knowledge development. In the context of the Seventh Framework Programme for research, technological development and demonstration the development of the D4Science initiative. In this period the infrastructure was established and developed to serve communities of practices from domains ranging from Earth Science to Marine Science with worldwide scope In the context of the H2020 research and innovation programme the maturity level of the D4Science infrastructure was high enough to allow a large and very diverse set of communities of practice to benefit from it and its services and further contribute to its development. Moreover, the services offered by the infrastructure have been developed to support open science practices. The operation and improvement of the D4Science infrastructure facilities are still ongoing while its exploitation is progressively growing.

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  • Evolvability (computer science)

    Evolvability (computer science)

    The term evolvability is a framework of computational learning introduced by Leslie Valiant in his paper of the same name. The aim of this theory is to model biological evolution and categorize which types of mechanisms are evolvable. Evolution is an extension of PAC learning and learning from statistical queries. == General framework == Let F n {\displaystyle F_{n}\,} and R n {\displaystyle R_{n}\,} be collections of functions on n {\displaystyle n\,} variables. Given an ideal function f ∈ F n {\displaystyle f\in F_{n}} , the goal is to find by local search a representation r ∈ R n {\displaystyle r\in R_{n}} that closely approximates f {\displaystyle f\,} . This closeness is measured by the performance Perf ⁡ ( f , r ) {\displaystyle \operatorname {Perf} (f,r)} of r {\displaystyle r\,} with respect to f {\displaystyle f\,} . As is the case in the biological world, there is a difference between genotype and phenotype. In general, there can be multiple representations (genotypes) that correspond to the same function (phenotype). That is, for some r , r ′ ∈ R n {\displaystyle r,r'\in R_{n}} , with r ≠ r ′ {\displaystyle r\neq r'\,} , still r ( x ) = r ′ ( x ) {\displaystyle r(x)=r'(x)\,} for all x ∈ X n {\displaystyle x\in X_{n}} . However, this need not be the case. The goal then, is to find a representation that closely matches the phenotype of the ideal function, and the spirit of the local search is to allow only small changes in the genotype. Let the neighborhood N ( r ) {\displaystyle N(r)\,} of a representation r {\displaystyle r\,} be the set of possible mutations of r {\displaystyle r\,} . For simplicity, consider Boolean functions on X n = { − 1 , 1 } n {\displaystyle X_{n}=\{-1,1\}^{n}\,} , and let D n {\displaystyle D_{n}\,} be a probability distribution on X n {\displaystyle X_{n}\,} . Define the performance in terms of this. Specifically, Perf ⁡ ( f , r ) = ∑ x ∈ X n f ( x ) r ( x ) D n ( x ) . {\displaystyle \operatorname {Perf} (f,r)=\sum _{x\in X_{n}}f(x)r(x)D_{n}(x).} Note that Perf ⁡ ( f , r ) = Prob ⁡ ( f ( x ) = r ( x ) ) − Prob ⁡ ( f ( x ) ≠ r ( x ) ) . {\displaystyle \operatorname {Perf} (f,r)=\operatorname {Prob} (f(x)=r(x))-\operatorname {Prob} (f(x)\neq r(x)).} In general, for non-Boolean functions, the performance will not correspond directly to the probability that the functions agree, although it will have some relationship. Throughout an organism's life, it will only experience a limited number of environments, so its performance cannot be determined exactly. The empirical performance is defined by Perf s ⁡ ( f , r ) = 1 s ∑ x ∈ S f ( x ) r ( x ) , {\displaystyle \operatorname {Perf} _{s}(f,r)={\frac {1}{s}}\sum _{x\in S}f(x)r(x),} where S {\displaystyle S\,} is a multiset of s {\displaystyle s\,} independent selections from X n {\displaystyle X_{n}\,} according to D n {\displaystyle D_{n}\,} . If s {\displaystyle s\,} is large enough, evidently Perf s ⁡ ( f , r ) {\displaystyle \operatorname {Perf} _{s}(f,r)} will be close to the actual performance Perf ⁡ ( f , r ) {\displaystyle \operatorname {Perf} (f,r)} . Given an ideal function f ∈ F n {\displaystyle f\in F_{n}} , initial representation r ∈ R n {\displaystyle r\in R_{n}} , sample size s {\displaystyle s\,} , and tolerance t {\displaystyle t\,} , the mutator Mut ⁡ ( f , r , s , t ) {\displaystyle \operatorname {Mut} (f,r,s,t)} is a random variable defined as follows. Each r ′ ∈ N ( r ) {\displaystyle r'\in N(r)} is classified as beneficial, neutral, or deleterious, depending on its empirical performance. Specifically, r ′ {\displaystyle r'\,} is a beneficial mutation if Perf s ⁡ ( f , r ′ ) − Perf s ⁡ ( f , r ) ≥ t {\displaystyle \operatorname {Perf} _{s}(f,r')-\operatorname {Perf} _{s}(f,r)\geq t} ; r ′ {\displaystyle r'\,} is a neutral mutation if − t < Perf s ⁡ ( f , r ′ ) − Perf s ⁡ ( f , r ) < t {\displaystyle -t<\operatorname {Perf} _{s}(f,r')-\operatorname {Perf} _{s}(f,r) 0 {\displaystyle \epsilon >0\,} , for all ideal functions f ∈ F n {\displaystyle f\in F_{n}} and representations r 0 ∈ R n {\displaystyle r_{0}\in R_{n}} , with probability at least 1 − ϵ {\displaystyle 1-\epsilon \,} , Perf ⁡ ( f , r g ( n , 1 / ϵ ) ) ≥ 1 − ϵ , {\displaystyle \operatorname {Perf} (f,r_{g(n,1/\epsilon )})\geq 1-\epsilon ,} where the sizes of neighborhoods N ( r ) {\displaystyle N(r)\,} for r ∈ R n {\displaystyle r\in R_{n}\,} are at most p ( n , 1 / ϵ ) {\displaystyle p(n,1/\epsilon )\,} , the sample size is s ( n , 1 / ϵ ) {\displaystyle s(n,1/\epsilon )\,} , the tolerance is t ( 1 / n , ϵ ) {\displaystyle t(1/n,\epsilon )\,} , and the generation size is g ( n , 1 / ϵ ) {\displaystyle g(n,1/\epsilon )\,} . F {\displaystyle F\,} is evolvable over D {\displaystyle D\,} if it is evolvable by some R {\displaystyle R\,} over D {\displaystyle D\,} . F {\displaystyle F\,} is evolvable if it is evolvable over all distributions D {\displaystyle D\,} . == Results == The class of conjunctions and the class of disjunctions are evolvable over the uniform distribution for short conjunctions and disjunctions, respectively. The class of parity functions (which evaluate to the parity of the number of true literals in a given subset of literals) are not evolvable, even for the uniform distribution. Evolvability implies PAC learnability.

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  • Hierarchical Risk Parity

    Hierarchical Risk Parity

    Hierarchical Risk Parity (HRP) is an advanced investment portfolio optimization framework developed in 2016 by Marcos López de Prado at Guggenheim Partners and Cornell University. HRP is a probabilistic graph-based alternative to the prevailing mean-variance optimization (MVO) framework developed by Harry Markowitz in 1952, and for which he received the Nobel Prize in economic sciences. HRP algorithms apply discrete mathematics and machine learning techniques to create diversified and robust investment portfolios that outperform MVO methods out-of-sample. HRP aims to address the limitations of traditional portfolio construction methods, particularly when dealing with highly correlated assets. Following its publication, HRP has been implemented in numerous open-source libraries, and received multiple extensions. == Key features == HRP portfolios have been proposed as a robust alternative to traditional quadratic optimization methods, including the Critical Line Algorithm (CLA) of Markowitz. HRP addresses three central issues commonly associated with quadratic optimizers: numerical instability, excessive concentration in a small number of assets, and poor out-of-sample performance. HRP leverages techniques from graph theory and machine learning to construct diversified portfolios using only the information embedded in the covariance matrix. Unlike quadratic programming methods, HRP does not require the covariance matrix to be invertible. Consequently, HRP remains applicable even in cases where the covariance matrix is ill-conditioned or singular—conditions under which standard optimizers fail. Monte Carlo simulations indicate that HRP achieves lower out-of-sample variance than CLA, despite the fact that minimizing variance is the explicit optimization objective of CLA. Furthermore, HRP portfolios exhibit lower realized risk compared to those generated by traditional risk parity methodologies. Empirical backtests have demonstrated that HRP would have historically outperformed conventional portfolio construction techniques. Algorithms within the HRP framework are characterized by the following features: Machine Learning Approach: HRP employs hierarchical clustering, a machine learning technique, to group similar assets based on their correlations. This allows the algorithm to identify the underlying hierarchical structure of the portfolio, and avoid that errors spread through the entire network. Risk-Based Allocation: The algorithm allocates capital based on risk, ensuring that assets only compete with similar assets for representation in the portfolio. This approach leads to better diversification across different risk sources, while avoiding the instability associated with noisy returns estimates. Covariance Matrix Handling: Unlike traditional methods like Mean-Variance Optimization, HRP does not require inverting the covariance matrix. This makes it more stable and applicable to portfolios with a large number of assets, particularly when the covariance matrix's condition number is high. == The problem: Markowitz's Curse == Portfolio construction is perhaps the most recurrent financial problem. On a daily basis, investment managers must build portfolios that incorporate their views and forecasts on risks and returns. Despite the theoretical elegance of Markowitz's mean-variance framework, its practical implementation is hindered by several limitations that undermine the reliability of solutions derived from the Critical Line Algorithm (CLA). A principal concern is the high sensitivity of optimal portfolios to small perturbations in expected returns: even minor forecasting errors can result in significantly different allocations (Michaud, 1998). Given the inherent difficulty of producing accurate return forecasts, numerous researchers have advocated for approaches that forgo expected returns entirely and instead rely solely on the covariance structure of asset returns. This has given rise to risk-based allocation methods, among which risk parity is a widely cited example (Jurczenko, 2015). While eliminating return forecasts mitigates some instability, it does not eliminate it. Quadratic programming techniques employed in portfolio optimization require the inversion of a positive-definite covariance matrix, meaning all eigenvalues must be strictly positive. When the matrix is numerically ill-conditioned—that is, when the ratio of its largest to smallest eigenvalue (its condition number) is large—matrix inversion becomes unreliable and prone to significant numerical errors (Bailey and López de Prado, 2012). The condition number of a covariance, correlation, or any symmetric (and thus diagonalizable) matrix is defined as the absolute value of the ratio between its largest and smallest eigenvalues in modulus. The figure on the right presents the sorted eigenvalues of several correlation matrices; the condition number is represented by the ratio of the first to last eigenvalues in each sequence. A diagonal correlation matrix, which is equal to its own inverse, exhibits the minimum possible condition number. As the number of correlated (or multicollinear) assets in a portfolio increases, the condition number rises. At high levels, this leads to severe numerical instability, whereby slight modifications in any matrix entry may result in drastically different inverses. This phenomenon, often referred to as Markowitz’s curse, encapsulates the paradox wherein increased correlation among assets heightens the theoretical need for diversification, yet simultaneously increases the likelihood of unstable optimization outcomes. Consequently, the potential benefits of diversification are frequently overshadowed by estimation errors. These problems are exacerbated as the dimensionality of the covariance matrix increases. The estimation of each covariance term consumes degrees of freedom, and in general, a minimum of 1 2 N ( N + 1 ) {\displaystyle {\frac {1}{2}}N(N+1)} independent and identically distributed (IID) observations is required to estimate a non-singular covariance matrix of dimension N {\displaystyle N} . For example, constructing an invertible covariance matrix of dimension 50 necessitates at least five years of daily IID observations. However, empirical evidence suggests that the correlation structure of financial assets is highly unstable over such extended periods. These difficulties are highlighted by the observation that even naïve allocation strategies—such as equally weighted portfolios—have frequently outperformed both mean-variance and risk-based optimizations in out-of-sample tests (De Miguel et al., 2009). == The solution: Hierarchical Risk Parity == The HRP algorithm addresses Markowitz's curse in three steps: Hierarchical Clustering: Assets are grouped into clusters based on their correlations, forming a hierarchical tree structure. Quasi-Diagonalization: The correlation matrix is reordered based on the clustering results, revealing a block diagonal structure. Recursive Bisection: Weights are assigned to assets through a top-down approach, splitting the portfolio into smaller sub-portfolios and allocating capital based on inverse variance. === Step 1: Hierarchical clustering === Given a T × N {\displaystyle T\times N} matrix of asset returns X {\displaystyle X} , where each column represents a time series of returns for one of N {\displaystyle N} assets over T {\displaystyle T} time periods, a hierarchical clustering process can be used to construct a tree-based representation of asset relationships. First, we compute the N × N {\displaystyle N\times N} correlation matrix ρ = ρ i , j i , j = 1 . . . N {\displaystyle \rho ={\rho _{i,j}}\;{i,j=1\;...\;N}} , where ρ i , j = c o r r ( X i , X j ) {\displaystyle \rho _{i,j}=\mathrm {corr} (X_{i},X_{j})} . From this, a pairwise distance matrix D = d i , j {\displaystyle D={d_{i,j}}} is defined using the transformation: d i , j = 1 2 ( 1 − ρ i , j ) {\displaystyle d_{i,j}={\sqrt {{\frac {1}{2}}(1-\rho _{i,j})}}} This distance function defines a proper metric space, satisfying non-negativity, identity of indiscernibles, symmetry, and the triangle inequality. Next, a secondary distance matrix D ~ = d ~ i , j {\displaystyle {\tilde {D}}={{\tilde {d}}_{i,j}}} is computed, where each entry measures the Euclidean distance between the distance profiles of two assets: d ~ i , j = ∑ n = 1 N ( d n , i − d n , j ) 2 {\displaystyle {\tilde {d}}_{i,j}={\sqrt {\sum _{n=1}^{N}(d_{n,i}-d_{n,j})^{2}}}} While d i , j {\displaystyle d_{i,j}} reflects correlation-based proximity between two assets, d ~ i , j {\displaystyle {\tilde {d}}_{i,j}} quantifies dissimilarity across the entire system, as it depends on all pairwise distances. Hierarchical clustering proceeds by identifying the pair ( i , j ) {\displaystyle (i,j)} with the smallest value of d ~ i , j {\displaystyle {\tilde {d}}_{i,j}} (for i ≠ j {\displaystyle i\neq j} ), and forming a new cluster u [ 1 ] = ( i , j ) {\displaystyle u[1]=(i,j)} .

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  • Connectionist expert system

    Connectionist expert system

    Connectionist expert systems are artificial neural network (ANN) based expert systems where the ANN generates inferencing rules e.g., fuzzy-multi layer perceptron where linguistic and natural form of inputs are used. Apart from that, rough set theory may be used for encoding knowledge in the weights better and also genetic algorithms may be used to optimize the search solutions better. Symbolic reasoning methods may also be incorporated (see hybrid intelligent system). (Also see expert system, neural network, clinical decision support system.)

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  • Environmental impact of AI

    Environmental impact of AI

    The environmental impact of the design, training, deployment and use of artificial intelligence includes the greenhouse gas emissions from generating electricity for data centres and computing hardware, operational and upstream water use, and material impacts from hardware manufacturing, mining and electronic waste. Estimating AI's environmental effects can be difficult because results depend on how impacts are measured, including whether accounting includes only model computation or also data-centre overhead, idle capacity, hardware manufacture, and local electricity supply. As these issues have received greater attention, governments and regulators have increasingly considered data-centre reporting requirements, energy-efficiency standards, and broader transparency measures for AI-related resource use. == Carbon footprint and energy use == AI-related energy use arises at multiple stages, including model training, fine-tuning, inference, storage, networking, and supporting infrastructure such as cooling and power conversion. === Individual level === Published estimates of energy use per AI request vary widely across models, tasks and measurement methods. A benchmark study presented at the 2024 ACM Conference on Fairness, Accountability, and Transparency found substantial differences between task types, with lower energy use for some text tasks and much higher energy use for image generation in the study's test conditions. In that benchmark, simple classification tasks consumed about 0.002–0.007 Wh per prompt on average (about 9% of a smartphone charge for 1,000 prompts), while text generation and text summarisation each used about 0.05 Wh per prompt; image generation averaged 2.91 Wh per prompt, and the least efficient image model in the study used 11.49 Wh per image (roughly equivalent to half a smartphone charge). First-party measurements in production environments have also been published. A 2025 Google study on Gemini assistant serving reported median per-prompt energy, emissions, and water-use estimates under the authors' accounting framework, while noting that different system boundaries can produce substantially different results. The study reported a median text-prompt estimate of about 0.24 Wh, which is roughly as much energy as watching nine seconds of television. The study also stated that software and infrastructure improvements reduced energy use by a factor of 33 and carbon emissions by a factor of 44 for a typical prompt over one year within the authors' framework. Researchers at the University of Michigan measured the energy consumption of various Meta Llama 3.1 models released in 2024 and found that smaller language models (8 billion parameters) use about 114 joules (0.03167 Wh) per response, while larger models (405 billion parameters) require up to 6,700 joules (1.861 Wh) per response. This corresponds to the energy needed to run a microwave oven for roughly one-tenth of a second and eight seconds, respectively. Comparisons between AI systems and human labour for specific tasks have produced mixed results and remain sensitive to assumptions about output quality, workload and system boundaries. A 2024 study in Scientific Reports reported 130 to 2900 times lower estimated carbon emissions for selected AI systems than for human writers and illustrators under its assumptions. A later Scientific Reports paper reported a counterexample for programming tasks under its assumptions, finding 5 to 19 times higher estimated emissions for the evaluated AI system than for human programmers on the benchmark used in that study. === System level === ==== Energy use and efficiency ==== AI electricity intensity depends not only on model architecture but also on hardware and facility efficiency. Data-centre operators commonly report Power usage effectiveness (PUE), which measures the ratio of total facility energy to IT equipment energy; a lower PUE indicates less overhead energy for cooling and other supporting infrastructure. Operators may also publish metrics and case studies on hardware efficiency, cooling systems and power sourcing. In its 2024 environmental report, Google stated that its 2023 total greenhouse gas emissions increased 13% year over year, primarily because of increased data-centre energy consumption and supply-chain emissions, while also reporting lower PUE than industry averages for its own facilities. The International Energy Agency has also reported that data centres remain a relatively small share of global electricity use overall, but that their local effects can be much more pronounced because demand is geographically concentrated. ==== Carbon footprint ==== At system level, AI contributes to rising electricity demand in data centres and related infrastructure. The International Energy Agency estimated that data centres used about 415 TWh of electricity in 2024, or around 1.5% of global electricity consumption, and projected that data-centre electricity use could rise to about 945 TWh by 2030, with AI identified as the main driver of that growth alongside other digital services. The carbon footprint of AI systems depends strongly on electricity sources, hardware efficiency, utilisation rates, and what stages are included in the accounting. Training large models can require substantial electricity, while total lifecycle impacts also depend on deployment scale and the amount of inference performed after training. Early analyses of frontier-model development reported rapid historical growth in training compute for selected systems, although later trends have depended on changes in model design, hardware and efficiency gains. Accounting methods that include upstream or embodied impacts, such as hardware manufacture and facilities construction, can materially affect estimates of AI-related emissions. === Decisions and strategies by individual companies === Large technology companies have reported that the expansion of AI and cloud infrastructure affects their sustainability targets, electricity demand, and resource use. Google, for example, attributed part of its emissions growth in 2023 to increased data-centre energy consumption and supply-chain emissions in its 2024 environmental report. Cloud and AI companies have also announced measures intended to reduce environmental impacts, including investment in more efficient hardware, low-carbon electricity procurement, alternative cooling systems, and water stewardship programmes. The extent, comparability, and third-party verification of such disclosures vary between firms and jurisdictions. == Water usage == Data centres can use water directly for cooling and indirectly through the water used in electricity generation, depending on the local energy mix. Public reporting on data-centre water use has often been inconsistent, making comparisons between operators and regions difficult. To standardise operational reporting, The Green Grid proposed the metric water usage effectiveness (WUE), defined as annual site water use divided by IT equipment energy use. WUE does not by itself measure local water stress, source sustainability, or all upstream water impacts. Studies of AI water use also distinguish between water withdrawal and water consumption. Research on AI-specific water use has argued that the water footprint of AI systems can be difficult to observe and may vary substantially by location, cooling design, and electricity source. A 2025 Communications of the ACM article summarised methods for estimating AI water footprints and emphasised the distinction between water withdrawal and water consumption. Li and colleagues estimated that global AI water withdrawal could reach 4.2–6.6 billion cubic metres in 2027 under the scenarios examined in their article. Using GPT-3, released by OpenAI in 2020, as an example, they estimated that training the model in Microsoft's U.S. data centres could consume about 700,000 litres of onsite water and about 5.4 million litres in total when offsite electricity-related water use was included; they also estimated that 10–50 medium-length GPT-3 responses could consume about 500 mL of water, depending on when and where the model was deployed. Published prompt-level estimates have also varied by system and accounting framework: the 2025 Google study on Gemini assistant serving reported a median text-prompt estimate of about 0.26 mL under its framework. Location can materially affect the significance of data-centre water use. Research on U.S. data centres found that one-fifth of servers' direct water footprint came from moderately to highly water-stressed watersheds, while nearly half of servers were fully or partially powered by plants located in water-stressed regions. A 2025 Reuters report, citing data from Verisk Maplecroft and NatureFinance, said that an average mid-sized data centre uses about 1.4 million litres of water per day for cooling and that Phoenix would experience a 32% increase in annual water stress if currently pl

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  • Granular computing

    Granular computing

    Granular computing is an emerging computing paradigm of information processing that concerns the processing of complex information entities called "information granules", which arise in the process of data abstraction and derivation of knowledge from information or data. Generally speaking, information granules are collections of entities that usually originate at the numeric level and are arranged together due to their similarity, functional or physical adjacency, indistinguishability, coherency, or the like. At present, granular computing is more a theoretical perspective than a coherent set of methods or principles. As a theoretical perspective, it encourages an approach to data that recognizes and exploits the knowledge present in data at various levels of resolution or scales. In this sense, it encompasses all methods which provide flexibility and adaptability in the resolution at which knowledge or information is extracted and represented. == Types of granulation == As mentioned above, granular computing is not an algorithm or process; there is no particular method that is called "granular computing". It is rather an approach to looking at data that recognizes how different and interesting regularities in the data can appear at different levels of granularity, much as different features become salient in satellite images of greater or lesser resolution. On a low-resolution satellite image, for example, one might notice interesting cloud patterns representing cyclones or other large-scale weather phenomena, while in a higher-resolution image, one misses these large-scale atmospheric phenomena but instead notices smaller-scale phenomena, such as the interesting pattern that is the streets of Manhattan. The same is generally true of all data: At different resolutions or granularities, different features and relationships emerge. The aim of granular computing is to try to take advantage of this fact in designing more effective machine-learning and reasoning systems. There are several types of granularity that are often encountered in data mining and machine learning, and we review them below: === Value granulation (discretization/quantization) === One type of granulation is the quantization of variables. It is very common that in data mining or machine-learning applications the resolution of variables needs to be decreased in order to extract meaningful regularities. An example of this would be a variable such as "outside temperature" (temp), which in a given application might be recorded to several decimal places of precision (depending on the sensing apparatus). However, for purposes of extracting relationships between "outside temperature" and, say, "number of health-club applications" (club), it will generally be advantageous to quantize "outside temperature" into a smaller number of intervals. ==== Motivations ==== There are several interrelated reasons for granulating variables in this fashion: Based on prior domain knowledge, there is no expectation that minute variations in temperature (e.g., the difference between 80–80.7 °F (26.7–27.1 °C)) could have an influence on behaviors driving the number of health-club applications. For this reason, any "regularity" which our learning algorithms might detect at this level of resolution would have to be spurious, as an artifact of overfitting. By coarsening the temperature variable into intervals the difference between which we do anticipate (based on prior domain knowledge) might influence number of health-club applications, we eliminate the possibility of detecting these spurious patterns. Thus, in this case, reducing resolution is a method of controlling overfitting. By reducing the number of intervals in the temperature variable (i.e., increasing its grain size), we increase the amount of sample data indexed by each interval designation. Thus, by coarsening the variable, we increase sample sizes and achieve better statistical estimation. In this sense, increasing granularity provides an antidote to the so-called curse of dimensionality, which relates to the exponential decrease in statistical power with increase in number of dimensions or variable cardinality. Independent of prior domain knowledge, it is often the case that meaningful regularities (i.e., which can be detected by a given learning methodology, representational language, etc.) may exist at one level of resolution and not at another. For example, a simple learner or pattern recognition system may seek to extract regularities satisfying a conditional probability threshold such as p ( Y = y j | X = x i ) ≥ α . {\displaystyle p(Y=y_{j}|X=x_{i})\geq \alpha .} In the special case where α = 1 , {\displaystyle \alpha =1,} this recognition system is essentially detecting logical implication of the form X = x i → Y = y j {\displaystyle X=x_{i}\rightarrow Y=y_{j}} or, in words, "if X = x i , {\displaystyle X=x_{i},} then Y = y j {\displaystyle Y=y_{j}} ". The system's ability to recognize such implications (or, in general, conditional probabilities exceeding threshold) is partially contingent on the resolution with which the system analyzes the variables. As an example of this last point, consider the feature space shown to the right. The variables may each be regarded at two different resolutions. Variable X {\displaystyle X} may be regarded at a high (quaternary) resolution wherein it takes on the four values { x 1 , x 2 , x 3 , x 4 } {\displaystyle \{x_{1},x_{2},x_{3},x_{4}\}} or at a lower (binary) resolution wherein it takes on the two values { X 1 , X 2 } . {\displaystyle \{X_{1},X_{2}\}.} Similarly, variable Y {\displaystyle Y} may be regarded at a high (quaternary) resolution or at a lower (binary) resolution, where it takes on the values { y 1 , y 2 , y 3 , y 4 } {\displaystyle \{y_{1},y_{2},y_{3},y_{4}\}} or { Y 1 , Y 2 } , {\displaystyle \{Y_{1},Y_{2}\},} respectively. At the high resolution, there are no detectable implications of the form X = x i → Y = y j , {\displaystyle X=x_{i}\rightarrow Y=y_{j},} since every x i {\displaystyle x_{i}} is associated with more than one y j , {\displaystyle y_{j},} and thus, for all x i , {\displaystyle x_{i},} p ( Y = y j | X = x i ) < 1. {\displaystyle p(Y=y_{j}|X=x_{i})<1.} However, at the low (binary) variable resolution, two bilateral implications become detectable: X = X 1 ↔ Y = Y 1 {\displaystyle X=X_{1}\leftrightarrow Y=Y_{1}} and X = X 2 ↔ Y = Y 2 {\displaystyle X=X_{2}\leftrightarrow Y=Y_{2}} , since every X 1 {\displaystyle X_{1}} occurs iff Y 1 {\displaystyle Y_{1}} and X 2 {\displaystyle X_{2}} occurs iff Y 2 . {\displaystyle Y_{2}.} Thus, a pattern recognition system scanning for implications of this kind would find them at the binary variable resolution, but would fail to find them at the higher quaternary variable resolution. ==== Issues and methods ==== It is not feasible to exhaustively test all possible discretization resolutions on all variables in order to see which combination of resolutions yields interesting or significant results. Instead, the feature space must be preprocessed (often by an entropy analysis of some kind) so that some guidance can be given as to how the discretization process should proceed. Moreover, one cannot generally achieve good results by naively analyzing and discretizing each variable independently, since this may obliterate the very interactions that we had hoped to discover. A sample of papers that address the problem of variable discretization in general, and multiple-variable discretization in particular, is as follows: Chiu, Wong & Cheung (1991), Bay (2001), Liu et al. (2002), Wang & Liu (1998), Zighed, Rabaséda & Rakotomalala (1998), Catlett (1991), Dougherty, Kohavi & Sahami (1995), Monti & Cooper (1999), Fayyad & Irani (1993), Chiu, Cheung & Wong (1990), Nguyen & Nguyen (1998), Grzymala-Busse & Stefanowski (2001), Ting (1994), Ludl & Widmer (2000), Pfahringer (1995), An & Cercone (1999), Chiu & Cheung (1989), Chmielewski & Grzymala-Busse (1996), Lee & Shin (1994), Liu & Wellman (2002), Liu & Wellman (2004). === Variable granulation (clustering/aggregation/transformation) === Variable granulation is a term that could describe a variety of techniques, most of which are aimed at reducing dimensionality, redundancy, and storage requirements. We briefly describe some of the ideas here, and present pointers to the literature. ==== Variable transformation ==== A number of classical methods, such as principal component analysis, multidimensional scaling, factor analysis, and structural equation modeling, and their relatives, fall under the genus of "variable transformation." Also in this category are more modern areas of study such as dimensionality reduction, projection pursuit, and independent component analysis. The common goal of these methods in general is to find a representation of the data in terms of new variables, which are a linear or nonlinear transformation of the original variables, and in which important stati

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  • Neural scaling law

    Neural scaling law

    In machine learning, a neural scaling law is an empirical scaling law that describes how neural network performance changes as key factors are scaled up or down. These factors typically include the number of parameters, training dataset size, and training cost. Some models also exhibit performance gains by scaling inference through increased test-time compute (TTC), extending neural scaling laws beyond training to the deployment phase. == Introduction == In general, a deep learning model can be characterized by four parameters: model size, training dataset size, training cost, and the post-training error rate (e.g., the test set error rate). Each of these variables can be defined as a real number, usually written as N , D , C , L {\displaystyle N,D,C,L} (respectively: parameter count, dataset size, computing cost, and loss). A neural scaling law is a theoretical or empirical statistical law between these parameters. There are also other parameters with other scaling laws. === Size of the model === In most cases, the model's size is simply the number of parameters. However, one complication arises with the use of sparse models, such as mixture-of-expert models. With sparse models, during inference, only a fraction of their parameters are used. In comparison, most other kinds of neural networks, such as transformer models, always use all their parameters during inference. === Size of the training dataset === The size of the training dataset is usually quantified by the number of data points within it. Larger training datasets are typically preferred, as they provide a richer and more diverse source of information from which the model can learn. This can lead to improved generalization performance when the model is applied to new, unseen data. However, increasing the size of the training dataset also increases the computational resources and time required for model training. With the "pretrain, then finetune" method used for most large language models, there are two kinds of training dataset: the pretraining dataset and the finetuning dataset. Their sizes have different effects on model performance. Generally, the finetuning dataset is less than 1% the size of pretraining dataset. In some cases, a small amount of high quality data suffices for finetuning, and more data does not necessarily improve performance. Many scaling laws, due to their inherent diminishing returns nature, value data based on a submodular set function which was shown in a paper on this topic. === Cost of training === Training cost is typically measured in terms of time (how long it takes to train the model) and computational resources (how much processing power and memory are required). It is important to note that the cost of training can be significantly reduced with efficient training algorithms, optimized software libraries, and parallel computing on specialized hardware such as GPUs or TPUs. The cost of training a neural network model is a function of several factors, including model size, training dataset size, the training algorithm complexity, and the computational resources available. In particular, doubling the training dataset size does not necessarily double the cost of training, because one may train the model for several times over the same dataset (each being an "epoch"). === Performance === The performance of a neural network model is evaluated based on its ability to accurately predict the output given some input data. Common metrics for evaluating model performance include: Negative log-likelihood per token (logarithm of perplexity) for language modeling; Accuracy, precision, recall, and F1 score for classification tasks; Mean squared error (MSE) or mean absolute error (MAE) for regression tasks; Elo rating in a competition against other models, such as gameplay or preference by a human judge. Performance can be improved by using more data, larger models, different training algorithms, regularizing the model to prevent overfitting, and early stopping using a validation set. When the performance is a number bounded within the range of [ 0 , 1 ] {\displaystyle [0,1]} , such as accuracy, precision, etc., it often scales as a sigmoid function of cost, as seen in the figures. == Examples == === (Hestness, Narang, et al, 2017) === The 2017 paper is a common reference point for neural scaling laws fitted by statistical analysis on experimental data. Previous works before the 2000s, as cited in the paper, were either theoretical or orders of magnitude smaller in scale. Whereas previous works generally found the scaling exponent to scale like L ∝ D − α {\displaystyle L\propto D^{-\alpha }} , with α ∈ { 0.5 , 1 , 2 } {\displaystyle \alpha \in \{0.5,1,2\}} , the paper found that α ∈ [ 0.07 , 0.35 ] {\displaystyle \alpha \in [0.07,0.35]} . Of the factors they varied, only task can change the exponent α {\displaystyle \alpha } . Changing the architecture optimizers, regularizers, and loss functions, would only change the proportionality factor, not the exponent. For example, for the same task, one architecture might have L = 1000 D − 0.3 {\displaystyle L=1000D^{-0.3}} while another might have L = 500 D − 0.3 {\displaystyle L=500D^{-0.3}} . They also found that for a given architecture, the number of parameters necessary to reach lowest levels of loss, given a fixed dataset size, grows like N ∝ D β {\displaystyle N\propto D^{\beta }} for another exponent β {\displaystyle \beta } . They studied machine translation with LSTM ( α ∼ 0.13 {\displaystyle \alpha \sim 0.13} ), generative language modelling with LSTM ( α ∈ [ 0.06 , 0.09 ] , β ≈ 0.7 {\displaystyle \alpha \in [0.06,0.09],\beta \approx 0.7} ), ImageNet classification with ResNet ( α ∈ [ 0.3 , 0.5 ] , β ≈ 0.6 {\displaystyle \alpha \in [0.3,0.5],\beta \approx 0.6} ), and speech recognition with two hybrid (LSTMs complemented by either CNNs or an attention decoder) architectures ( α ≈ 0.3 {\displaystyle \alpha \approx 0.3} ). === (Henighan, Kaplan, et al, 2020) === A 2020 analysis studied statistical relations between C , N , D , L {\displaystyle C,N,D,L} over a wide range of values and found similar scaling laws, over the range of N ∈ [ 10 3 , 10 9 ] {\displaystyle N\in [10^{3},10^{9}]} , C ∈ [ 10 12 , 10 21 ] {\displaystyle C\in [10^{12},10^{21}]} , and over multiple modalities (text, video, image, text to image, etc.). In particular, the scaling laws it found are (Table 1 of ): For each modality, they fixed one of the two C , N {\displaystyle C,N} , and varying the other one ( D {\displaystyle D} is varied along using D = C / 6 N {\displaystyle D=C/6N} ), the achievable test loss satisfies L = L 0 + ( x 0 x ) α {\displaystyle L=L_{0}+\left({\frac {x_{0}}{x}}\right)^{\alpha }} where x {\displaystyle x} is the varied variable, and L 0 , x 0 , α {\displaystyle L_{0},x_{0},\alpha } are parameters to be found by statistical fitting. The parameter α {\displaystyle \alpha } is the most important one. When N {\displaystyle N} is the varied variable, α {\displaystyle \alpha } ranges from 0.037 {\displaystyle 0.037} to 0.24 {\displaystyle 0.24} depending on the model modality. This corresponds to the α = 0.34 {\displaystyle \alpha =0.34} from the Chinchilla scaling paper. When C {\displaystyle C} is the varied variable, α {\displaystyle \alpha } ranges from 0.048 {\displaystyle 0.048} to 0.19 {\displaystyle 0.19} depending on the model modality. This corresponds to the β = 0.28 {\displaystyle \beta =0.28} from the Chinchilla scaling paper. Given fixed computing budget, optimal model parameter count is consistently around N o p t ( C ) = ( C 5 × 10 − 12 petaFLOP-day ) 0.7 = 9.0 × 10 − 7 C 0.7 {\displaystyle N_{opt}(C)=\left({\frac {C}{5\times 10^{-12}{\text{petaFLOP-day}}}}\right)^{0.7}=9.0\times 10^{-7}C^{0.7}} The parameter 9.0 × 10 − 7 {\displaystyle 9.0\times 10^{-7}} varies by a factor of up to 10 for different modalities. The exponent parameter 0.7 {\displaystyle 0.7} varies from 0.64 {\displaystyle 0.64} to 0.75 {\displaystyle 0.75} for different modalities. This exponent corresponds to the ≈ 0.5 {\displaystyle \approx 0.5} from the Chinchilla scaling paper. It's "strongly suggested" (but not statistically checked) that D o p t ( C ) ∝ N o p t ( C ) 0.4 ∝ C 0.28 {\displaystyle D_{opt}(C)\propto N_{opt}(C)^{0.4}\propto C^{0.28}} . This exponent corresponds to the ≈ 0.5 {\displaystyle \approx 0.5} from the Chinchilla scaling paper. The scaling law of L = L 0 + ( C 0 / C ) 0.048 {\displaystyle L=L_{0}+(C_{0}/C)^{0.048}} was confirmed during the training of GPT-3 (Figure 3.1 ). === Chinchilla scaling (Hoffmann, et al, 2022) === One particular scaling law ("Chinchilla scaling") states that, for a large language model (LLM) autoregressively trained for one epoch, with a cosine learning rate schedule, we have: { C = C 0 N D L = A N α + B D β + L 0 {\displaystyle {\begin{cases}C=C_{0}ND\\L={\frac {A}{N^{\alpha }}}+{\frac {B}{D^{\beta }}}+L_{0}\end{cases}}} where the variables are C {\displaystyle C} is the cost o

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  • Maximum inner-product search

    Maximum inner-product search

    Maximum inner-product search (MIPS) is a search problem, with a corresponding class of search algorithms which attempt to maximise the inner product between a query and the data items to be retrieved. MIPS algorithms are used in a wide variety of big data applications, including recommendation algorithms and machine learning. Formally, for a database of vectors x i {\displaystyle x_{i}} defined over a set of labels S {\displaystyle S} in an inner product space with an inner product ⟨ ⋅ , ⋅ ⟩ {\displaystyle \langle \cdot ,\cdot \rangle } defined on it, MIPS search can be defined as the problem of determining a r g m a x i ∈ S ⟨ x i , q ⟩ {\displaystyle {\underset {i\in S}{\operatorname {arg\,max} }}\ \langle x_{i},q\rangle } for a given query q {\displaystyle q} . Although there is an obvious linear-time implementation, it is generally too slow to be used on practical problems. However, efficient algorithms exist to speed up MIPS search. Under the assumption of all vectors in the set having constant norm, MIPS can be viewed as equivalent to a nearest neighbor search (NNS) problem in which maximizing the inner product is equivalent to minimizing the corresponding distance metric in the NNS problem. Like other forms of NNS, MIPS algorithms may be approximate or exact. MIPS search is used as part of DeepMind's RETRO algorithm.

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  • Umple

    Umple

    Umple is a language for both object-oriented programming and modelling with class diagrams and state diagrams. The name Umple is a portmanteau of "UML", "ample" and "Simple", indicating that it is designed to provide ample features to extend programming languages with UML capabilities. == History and philosophy == The design of Umple started in 2008 at the University of Ottawa. Umple was open-sourced and its development was moved to Google Code in early 2011 and to GitHub in 2015. Umple was developed, in part, to address certain problems observed in the modelling community. Most specifically, it was designed to bring modelling and programming into alignment, It was intended to help overcome inhibitions against modelling common in the programmer community. It was also intended to reduce some of the difficulties of model-driven development that arise from the need to use large, expensive or incomplete tools. One design objective is to enable programmers to model in a way they see as natural, by adding modelling constructs to programming languages. == Features and capabilities == Umple can be used to represent in a textual manner many UML modelling entities found in class diagrams and state diagrams. Umple can generate code for these in various programming languages. Currently Umple fully supports Java, C++ and PHP as target programming languages and has functional, but somewhat incomplete support for Ruby. Umple also incorporates various features not related to UML, such as the singleton pattern, keys, immutability, mixins and aspect-oriented code injection. The class diagram notations Umple supports includes classes, interfaces, attributes, associations, generalizations and operations. The code Umple generates for attributes include code in the constructor, 'get' methods and 'set' methods. The generated code differs considerably depending on whether the attribute has properties such as immutability, has a default value, or is part of a key. Umple generates many methods for manipulating, querying and navigating associations. It supports all combinations of UML multiplicity and enforces referential integrity. Umple supports the vast majority of UML state machine notation, including arbitrarily deep nested states, concurrent regions, actions on entry, exit and transition, plus long-lasting activities while in a state. A state machine is treated as an enumerated attribute where the value is controlled by events. Events encoded in the state machine can be methods written by the user, or else generated by the Umple compiler. Events are triggered by calling the method. An event can trigger transitions (subject to guards) in several different state machines. Since a program can be entirely written around one or more state machines, Umple enables automata-based programming. The bodies of methods are written in one of the target programming languages. The same is true for other imperative code such as state machine actions and guards, and code to be injected in an aspect-oriented manner. Such code can be injected before many of the methods in the code Umple generates, for example before or after setting or getting attributes and associations. The Umple notation for UML constructs can be embedded in any of its supported target programming languages. When this is done, Umple can be seen as a pre-processor: The Umple compiler expands the UML constructs into code of the target language. Code in a target language can be passed to the Umple compiler directly; if no Umple-specific notation is found, then the target-language code is emitted unchanged by the Umple compiler. Umple, combined with one of its target languages for imperative code, can be seen and used as a complete programming language. Umple plus Java can therefore be seen as an extension of Java. Alternatively, if imperative code and Umple-specific concepts are left out, Umple can be seen as a way of expressing a large subset of UML in a purely textual manner. Code in one of the supported programming languages can be added in the same manner as UML envisions adding action language code. == License == Umple is licensed under an MIT-style license. == Examples == Here is the classic Hello world program written in Umple (extending Java): This example looks just like Java, because Umple extends other programming languages. With the program saved in a file named HelloWorld.ump, it can be compiled from the command line: $ java -jar umple.jar HelloWorld.ump To run it: $ java HelloWorld The following is a fully executable example showing embedded Java methods and declaration of an association. The following example describes a state machine called status, with states Open, Closing, Closed, Opening and HalfOpen, and with various events that cause transitions from one state to another. class GarageDoor { status { Open { buttonOrObstacle -> Closing; } Closing { buttonOrObstacle -> Opening; reachBottom -> Closed; } Closed { buttonOrObstacle -> Opening; } Opening { buttonOrObstacle -> HalfOpen; reachTop -> Open; } HalfOpen { buttonOrObstacle -> Opening; } } } == Umple use in practice == The first version of the Umple compiler was written in Java, Antlr and Jet (Java Emitter Templates), but in a bootstrapping process, the Java code was converted to Umple following a technique called Umplification. The Antlr and Jet were also later converted to native Umple. Umple is therefore now written entirely in itself, in other words it is self-hosted and serves as its own largest test case. Umple and UmpleOnline have been used in the classroom by several instructors to teach UML and modelling. In one study it was found to help speed up the process of teaching UML, and was also found to improve the grades of students. == Tools == Umple is available as a Jar file so it can be run from the command line, and as an Eclipse plugin. There is also an online tool for Umple called UmpleOnline , which allows a developer to create an Umple system by drawing a UML class diagram, editing Umple code or both. Umple models created with UmpleOnline are stored in the cloud. Currently UmpleOnline only supports Umple programs consisting of a single input file. In addition to code, Umple's tools can generate a variety of other types of output, including user interfaces based on the Umple model.

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  • Confusion matrix

    Confusion matrix

    In machine learning, a confusion matrix, also known as error matrix, is a specific table layout that allows visualization of the performance of an algorithm, typically a supervised learning one. In unsupervised learning it is usually called a matching matrix. The term is used specifically in the problem of statistical classification. Each row of the matrix represents the instances in an actual class while each column represents the instances in a predicted class, or vice versa – both variants are found in the literature. The diagonal of the matrix therefore represents all instances that are correctly predicted. The name stems from the fact that it makes it easy to identify whether the system is confusing two classes (i.e., commonly mislabeling one class as another). The confusion matrix has its origins in human perceptual studies of auditory stimuli. It was adapted for machine learning studies and used by Frank Rosenblatt, among other early researchers, to compare human and machine classifications of visual (and later auditory) stimuli. It is a special kind of contingency table, with two dimensions ("actual" and "predicted"), and identical sets of "classes" in both dimensions (each combination of dimension and class is a variable in the contingency table). == Example == Given a sample of 12 individuals, 8 that have been diagnosed with cancer and 4 that are cancer-free, where individuals with cancer belong to class 1 (positive) and non-cancer individuals belong to class 0 (negative), we can display that data as follows: Assume that we have a classifier that distinguishes between individuals with and without cancer in some way, we can take the 12 individuals and run them through the classifier. The classifier then makes 9 accurate predictions and misses 3: 2 individuals with cancer wrongly predicted as being cancer-free (sample 1 and 2), and 1 person without cancer that is wrongly predicted to have cancer (sample 9). Notice, that if we compare the actual classification set to the predicted classification set, there are 4 different outcomes that could result in any particular column: The actual classification is positive and the predicted classification is positive (1,1). This is called a true positive result because the positive sample was correctly identified by the classifier. The actual classification is positive and the predicted classification is negative (1,0). This is called a false negative result because the positive sample is incorrectly identified by the classifier as being negative. The actual classification is negative and the predicted classification is positive (0,1). This is called a false positive result because the negative sample is incorrectly identified by the classifier as being positive. The actual classification is negative and the predicted classification is negative (0,0). This is called a true negative result because the negative sample gets correctly identified by the classifier. We can then perform the comparison between actual and predicted classifications and add this information to the table, making correct results appear in green so they are more easily identifiable. The template for any binary confusion matrix uses the four kinds of results discussed above (true positives, false negatives, false positives, and true negatives) along with the positive and negative classifications. The four outcomes can be formulated in a 2×2 confusion matrix, as follows: The color convention of the three data tables above were picked to match this confusion matrix, in order to easily differentiate the data. Now, we can simply total up each type of result, substitute into the template, and create a confusion matrix that will concisely summarize the results of testing the classifier: In this confusion matrix, of the 8 samples with cancer, the system judged that 2 were cancer-free, and of the 4 samples without cancer, it predicted that 1 did have cancer. All correct predictions are located in the diagonal of the table (highlighted in green), so it is easy to visually inspect the table for prediction errors, as values outside the diagonal will represent them. By summing up the 2 rows of the confusion matrix, one can also deduce the total number of positive (P) and negative (N) samples in the original dataset, i.e. P = T P + F N {\displaystyle P=TP+FN} and N = F P + T N {\displaystyle N=FP+TN} . == Table of confusion == In predictive analytics, a table of confusion (sometimes also called a confusion matrix) is a table with two rows and two columns that reports the number of true positives, false negatives, false positives, and true negatives. This allows more detailed analysis than simply observing the proportion of correct classifications (accuracy). Accuracy will yield misleading results if the data set is unbalanced; that is, when the numbers of observations in different classes vary greatly. For example, if there were 95 cancer samples and only 5 non-cancer samples in the data, a particular classifier might classify all the observations as having cancer. The overall accuracy would be 95%, but in more detail the classifier would have a 100% recognition rate (sensitivity) for the cancer class but a 0% recognition rate for the non-cancer class. F1 score is even more unreliable in such cases, and here would yield over 97.4%, whereas informedness removes such bias and yields 0 as the probability of an informed decision for any form of guessing (here always guessing cancer). According to Davide Chicco and Giuseppe Jurman, the most informative metric to evaluate a confusion matrix is the Matthews correlation coefficient (MCC). Other metrics can be included in a confusion matrix, each of them having their significance and use. Some researchers have argued that the confusion matrix, and the metrics derived from it, do not truly reflect a model's knowledge. In particular, the confusion matrix cannot show whether correct predictions were reached through sound reasoning or merely by chance (a problem known in philosophy as epistemic luck). It also does not capture situations where the facts used to make a prediction later change or turn out to be wrong (defeasibility). This means that while the confusion matrix is a useful tool for measuring classification performance, it may give an incomplete picture of a model’s true reliability. == Confusion matrices with more than two categories == Confusion matrix is not limited to binary classification and can be used in multi-class classifiers as well. The confusion matrices discussed above have only two conditions: positive and negative. For example, the table below summarizes communication of a whistled language between two speakers, with zero values omitted for clarity. == Confusion matrices in multi-label and soft-label classification == Confusion matrices are not limited to single-label classification (where only one class is present) or hard-label settings (where classes are either fully present, 1, or absent, 0). They can also be extended to Multi-label classification (where multiple classes can be predicted at once) and soft-label classification (where classes can be partially present). One such extension is the Transport-based Confusion Matrix (TCM), which builds on the theory of optimal transport and the principle of maximum entropy. TCM applies to single-label, multi-label, and soft-label settings. It retains the familiar structure of the standard confusion matrix: a square matrix sized by the number of classes, with diagonal entries indicating correct predictions and off-diagonal entries indicating confusion. In the single-label case, TCM is identical to the standard confusion matrix. TCM follows the same reasoning as the standard confusion matrix: if class A is overestimated (its predicted value is greater than its label value) and class B is underestimated (its predicted value is less than its label value), A is considered confused with B, and the entry (B, A) is increased. If a class is both predicted and present, it is correctly identified, and the diagonal entry (A, A) increases. Optimal transport and maximum entropy are used to determine the extent to which these entries are updated. TCM enables clearer comparison between predictions and labels in complex classification tasks, while maintaining a consistent matrix format across settings.

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  • Kernel embedding of distributions

    Kernel embedding of distributions

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

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