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  • Conditional random field

    Conditional random field

    Conditional random fields (CRFs) are a class of statistical modeling methods often applied in pattern recognition and machine learning and used for structured prediction. Whereas a classifier predicts a label for a single sample without considering "neighbouring" samples, a CRF can take context into account. To do so, the predictions are modelled as a graphical model, which represents the presence of dependencies between the predictions. The kind of graph used depends on the application. For example, in natural language processing, "linear chain" CRFs are popular, for which each prediction is dependent only on its immediate neighbours. In image processing, the graph typically connects locations to nearby and/or similar locations to enforce that they receive similar predictions. Other examples where CRFs are used are: labeling or parsing of sequential data for natural language processing or biological sequences, part-of-speech tagging, shallow parsing, named entity recognition, gene finding, peptide critical functional region finding, and object recognition and image segmentation in computer vision. == Description == CRFs are a type of discriminative undirected probabilistic graphical model. Lafferty, McCallum and Pereira define a CRF on observations X {\displaystyle {\boldsymbol {X}}} and random variables Y {\displaystyle {\boldsymbol {Y}}} as follows: Let G = ( V , E ) {\displaystyle G=(V,E)} be a graph such that Y = ( Y v ) v ∈ V {\displaystyle {\boldsymbol {Y}}=({\boldsymbol {Y}}_{v})_{v\in V}} , so that Y {\displaystyle {\boldsymbol {Y}}} is indexed by the vertices of G {\displaystyle G} . Then ( X , Y ) {\displaystyle ({\boldsymbol {X}},{\boldsymbol {Y}})} is a conditional random field when each random variable Y v {\displaystyle {\boldsymbol {Y}}_{v}} , conditioned on X {\displaystyle {\boldsymbol {X}}} , obeys the Markov property with respect to the graph; that is, its probability is dependent only on its neighbours in G and not its past states: P ( Y v | X , { Y w : w ≠ v } ) = P ( Y v | X , { Y w : w ∼ v } ) {\displaystyle P({\boldsymbol {Y}}_{v}|{\boldsymbol {X}},\{{\boldsymbol {Y}}_{w}:w\neq v\})=P({\boldsymbol {Y}}_{v}|{\boldsymbol {X}},\{{\boldsymbol {Y}}_{w}:w\sim v\})} , where w ∼ v {\displaystyle {\mathit {w}}\sim v} means that w {\displaystyle w} and v {\displaystyle v} are neighbors in G {\displaystyle G} . What this means is that a CRF is an undirected graphical model whose nodes can be divided into exactly two disjoint sets X {\displaystyle {\boldsymbol {X}}} and Y {\displaystyle {\boldsymbol {Y}}} , the observed and output variables, respectively; the conditional distribution p ( Y | X ) {\displaystyle p({\boldsymbol {Y}}|{\boldsymbol {X}})} is then modeled. === Inference === For general graphs, the problem of exact inference in CRFs is intractable. The inference problem for a CRF is basically the same as for an MRF and the same arguments hold. However, there exist special cases for which exact inference is feasible: If the graph is a chain or a tree, message passing algorithms yield exact solutions. The algorithms used in these cases are analogous to the forward-backward and Viterbi algorithm for the case of HMMs. If the CRF only contains pair-wise potentials and the energy is submodular, combinatorial min cut/max flow algorithms yield exact solutions. If exact inference is impossible, several algorithms can be used to obtain approximate solutions. These include: Loopy belief propagation Alpha expansion Mean field inference Linear programming relaxations === Parameter learning === Learning the parameters θ {\displaystyle \theta } is usually done by maximum likelihood learning for p ( Y i | X i ; θ ) {\displaystyle p(Y_{i}|X_{i};\theta )} . If all nodes have exponential family distributions and all nodes are observed during training, this optimization is convex. It can be solved for example using gradient descent algorithms, or Quasi-Newton methods such as the L-BFGS algorithm. On the other hand, if some variables are unobserved, the inference problem has to be solved for these variables. Exact inference is intractable in general graphs, so approximations have to be used. === Examples === In sequence modeling, the graph of interest is usually a chain graph. An input sequence of observed variables X {\displaystyle X} represents a sequence of observations and Y {\displaystyle Y} represents a hidden (or unknown) state variable that needs to be inferred given the observations. The Y i {\displaystyle Y_{i}} are structured to form a chain, with an edge between each Y i − 1 {\displaystyle Y_{i-1}} and Y i {\displaystyle Y_{i}} . As well as having a simple interpretation of the Y i {\displaystyle Y_{i}} as "labels" for each element in the input sequence, this layout admits efficient algorithms for: model training, learning the conditional distributions between the Y i {\displaystyle Y_{i}} and feature functions from some corpus of training data. decoding, determining the probability of a given label sequence Y {\displaystyle Y} given X {\displaystyle X} . inference, determining the most likely label sequence Y {\displaystyle Y} given X {\displaystyle X} . The conditional dependency of each Y i {\displaystyle Y_{i}} on X {\displaystyle X} is defined through a fixed set of feature functions of the form f ( i , Y i − 1 , Y i , X ) {\displaystyle f(i,Y_{i-1},Y_{i},X)} , which can be thought of as measurements on the input sequence that partially determine the likelihood of each possible value for Y i {\displaystyle Y_{i}} . The model assigns each feature a numerical weight and combines them to determine the probability of a certain value for Y i {\displaystyle Y_{i}} . Linear-chain CRFs have many of the same applications as conceptually simpler hidden Markov models (HMMs), but relax certain assumptions about the input and output sequence distributions. An HMM can loosely be understood as a CRF with very specific feature functions that use constant probabilities to model state transitions and emissions. Conversely, a CRF can loosely be understood as a generalization of an HMM that makes the constant transition probabilities into arbitrary functions that vary across the positions in the sequence of hidden states, depending on the input sequence. Notably, in contrast to HMMs, CRFs can contain any number of feature functions, the feature functions can inspect the entire input sequence X {\displaystyle X} at any point during inference, and the range of the feature functions need not have a probabilistic interpretation. == Variants == === Higher-order CRFs and semi-Markov CRFs === CRFs can be extended into higher order models by making each Y i {\displaystyle Y_{i}} dependent on a fixed number k {\displaystyle k} of previous variables Y i − k , . . . , Y i − 1 {\displaystyle Y_{i-k},...,Y_{i-1}} . In conventional formulations of higher order CRFs, training and inference are only practical for small values of k {\displaystyle k} (such as k ≤ 5), since their computational cost increases exponentially with k {\displaystyle k} . However, another recent advance has managed to ameliorate these issues by leveraging concepts and tools from the field of Bayesian nonparametrics. Specifically, the CRF-infinity approach constitutes a CRF-type model that is capable of learning infinitely-long temporal dynamics in a scalable fashion. This is effected by introducing a novel potential function for CRFs that is based on the Sequence Memoizer (SM), a nonparametric Bayesian model for learning infinitely-long dynamics in sequential observations. To render such a model computationally tractable, CRF-infinity employs a mean-field approximation of the postulated novel potential functions (which are driven by an SM). This allows for devising efficient approximate training and inference algorithms for the model, without undermining its capability to capture and model temporal dependencies of arbitrary length. There exists another generalization of CRFs, the semi-Markov conditional random field (semi-CRF), which models variable-length segmentations of the label sequence Y {\displaystyle Y} . This provides much of the power of higher-order CRFs to model long-range dependencies of the Y i {\displaystyle Y_{i}} , at a reasonable computational cost. Finally, large-margin models for structured prediction, such as the structured Support Vector Machine can be seen as an alternative training procedure to CRFs. === Latent-dynamic conditional random field === Latent-dynamic conditional random fields (LDCRF) or discriminative probabilistic latent variable models (DPLVM) are a type of CRFs for sequence tagging tasks. They are latent variable models that are trained discriminatively. In an LDCRF, like in any sequence tagging task, given a sequence of observations x = x 1 , … , x n {\displaystyle x_{1},\dots ,x_{n}} , the main problem the model must solve is how to assign a sequence of labels y = y 1 , … , y n {\displaystyle y_{1},\dots ,y_{n}} from one finite set

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  • AVT Statistical filtering algorithm

    AVT Statistical filtering algorithm

    AVT Statistical filtering algorithm is an approach to improving quality of raw data collected from various sources. It is most effective in cases when there is inband noise present. In those cases AVT is better at filtering data then, band-pass filter or any digital filtering based on variation of. Conventional filtering is useful when signal/data has different frequency than noise and signal/data is separated/filtered by frequency discrimination of noise. Frequency discrimination filtering is done using Low Pass, High Pass and Band Pass filtering which refers to relative frequency filtering criteria target for such configuration. Those filters are created using passive and active components and sometimes are implemented using software algorithms based on Fast Fourier transform (FFT). AVT filtering is implemented in software and its inner working is based on statistical analysis of raw data. When signal frequency/(useful data distribution frequency) coincides with noise frequency/(noisy data distribution frequency) we have inband noise. In this situations frequency discrimination filtering does not work since the noise and useful signal are indistinguishable and where AVT excels. To achieve filtering in such conditions there are several methods/algorithms available which are briefly described below. == Averaging algorithm == Collect n samples of data Calculate average value of collected data Present/record result as actual data == Median algorithm == Collect n samples of data Sort the data in ascending or descending order. Note that order does not matter Select the data that happen to be in n/2 position and present/record it as final result representing data sample == AVT algorithm == AVT algorithm stands for Antonyan Vardan Transform and its implementation explained below. Collect n samples of data Calculate the standard deviation and average value Drop any data that is greater or less than average ± one standard deviation Calculate average value of remaining data Present/record result as actual value representing data sample This algorithm is based on amplitude discrimination and can easily reject any noise that is not like actual signal, otherwise statistically different than 1 standard deviation of the signal. Note that this type of filtering can be used in situations where the actual environmental noise is not known in advance. Notice that it is preferable to use the median in above steps than average. Originally the AVT algorithm used average value to compare it with results of median on the data window. == Filtering algorithms comparison == Using a system that has signal value of 1 and has noise added at 0.1% and 1% levels will simplify quantification of algorithm performance. The R script is used to create pseudo random noise added to signal and analyze the results of filtering using several algorithms. Please refer to "Reduce Inband Noise with the AVT Algorithm" article for details. This graphs show that AVT algorithm provides best results compared with Median and Averaging algorithms while using data sample size of 32, 64 and 128 values. Note that this graph was created by analyzing random data array of 10000 values. Sample of this data is graphically represented below. From this graph it is apparent that AVT outperforms other filtering algorithms by providing 5% to 10% more accurate data when analyzing same datasets. Considering random nature of noise used in this numerical experiment that borderlines worst case situation where actual signal level is below ambient noise the precision improvements of processing data with AVT algorithm are significant. == AVT algorithm variations == === Cascaded AVT === In some situations better results can be obtained by cascading several stages of AVT filtering. This will produce singular constant value which can be used for equipment that has known stable characteristics like thermometers, thermistors and other slow acting sensors. === Reverse AVT === Collect n samples of data Calculate the standard deviation and average value Drop any data that is within one standard deviation ± average band Calculate average value of remaining data Present/record result as actual data This is useful for detecting minute signals that are close to background noise level. == Possible applications and uses == Use to filter data that is near or below noise level Used in planet detection to filter out raw data from the Kepler space telescope Filter out noise from sound sources where all other filtering methods (Low-pass filter, High-pass filter, Band-pass filter, Digital filter) fail. Pre-process scientific data for data analysis (Smoothness) before plotting see (Plot (graphics)) Used in SETI (Search for extraterrestrial intelligence) for detecting/distinguishing extraterrestrial signals from cosmic background Use AVT as image filtering algorithm to detect altered images. This image of Jupiter generated from this program, detecting alterations in original picture that was modified to be visually appealing by applying filters. Another version of this comparison is the Reverse AVT filter applied to the same original Jupiter Image, where we only see that altered portion as Noise that was eliminated by AVT algorithm. Use AVT as image filtering algorithm to estimate data density from images. Picture of Pillars of Creation Nebula shows data density in filtered images from Hubble and Webb. Note that image on the left has big patches of missing data marked with simpler color patterns.

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  • Cancer Likelihood in Plasma

    Cancer Likelihood in Plasma

    Cancer Likelihood in Plasma (CLiP) refers to a set of ensemble learning methods for integrating various genomic features useful for the noninvasive detection of early cancers from blood plasma. An application of this technique for early detection of lung cancer (Lung-CLiP) was originally described by Chabon et al. (2020) from the labs of Ash Alizadeh and Max Diehn at Stanford. This method relies on several improvements to cancer personalized profiling by deep sequencing (CAPP-Seq) for analysis of circulating tumor DNA (ctDNA). The CLiP technique integrates multiple distinctive genomic features of a cancer of interest findings within a machine-learning framework for cancer detection. For example, studies have shown that the majority of somatic mutations found in cell-free DNA (cfDNA) are not tumor derived, but instead reflect clonal hematopoeisis (also known as CHIP). Even though CHIP tends to target specific genes, it also involves many generally non-recurrent mutations that can be shed from leukocytes and detected in cfDNA, regardless of whether profiling patients with cancer and healthy adults. However, genuine tumor derived ctDNA mutations can be distinguished from CHIP-derived mutations. This is because unlike tumor-derived mutations, CHIP-derived mutations that are shed from leukocytes into plasma tend to occur on longer cfDNA fragments, and to lack specific mutational signatures such as those associated with tobacco smoking in lung cancer that are also found in tumor derived ctDNA molecules. CLiP integrates these features within hierarchical ensemble machine learning models that consider somatic mutations and copy number alternations, among other features. While the CLiP method is unique in relying exclusively on mutations and copy number alterations, it is related to a variety of other liquid biopsy methods being commercially developed for early cancer detection using ctDNA and proteins (e.g., CancerSEEK / DETECT-A ), cfDNA fragmentation patterns (e.g., DELFI), and DNA methylation (e.g., cfMeDIP-Seq, Grail). While the CLiP method has not yet been broadly applied for population-based cancer screening, it has been shown to distinguish discriminate early-stage lung cancers from risk-matched controls across multiple cohorts of patients enrolled across the US.

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  • Data (word)

    Data (word)

    The word data is most often used as a singular collective mass noun in educated everyday usage. However, due to the history and etymology of the word, considerable controversy has existed on whether it should be considered a mass noun used with verbs conjugated in the singular, or should be treated as the plural of the now-rarely-used datum. == Usage in English == In one sense, data is the plural form of datum. Datum actually can also be a count noun with the plural datums (see usage in datum article) that can be used with cardinal numbers (e.g., "80 datums"); data (originally a Latin plural) is not used like a normal count noun with cardinal numbers and can be plural with plural determiners such as these and many, or it can be used as a mass noun with a verb in the singular form. Even when a very small quantity of data is referenced (one number, for example), the phrase piece of data is often used, as opposed to datum. The debate over appropriate usage continues, but "data" as a singular form is far more common. In English, the word datum is still used in the general sense of "an item given". In cartography, geography, nuclear magnetic resonance and technical drawing, it is often used to refer to a single specific reference datum from which distances to all other data are measured. Any measurement or result is a datum, though data point is now far more common. Data is indeed most often used as a singular mass noun in educated everyday usage. Some major newspapers, such as The New York Times, use it either in the singular or plural. In The New York Times, the phrases "the survey data are still being analyzed" and "the first year for which data is available" have appeared within one day. The Wall Street Journal explicitly allows this usage in its style guide. The Associated Press style guide classifies data as a collective noun that takes the singular when treated as a unit but the plural when referring to individual items (e.g., "The data is sound" and "The data have been carefully collected"). In scientific writing, data is often treated as a plural, as in These data do not support the conclusions, but the word is also used as a singular mass entity like information (e.g., in computing and related disciplines). British usage now widely accepts treating data as singular in standard English, including everyday newspaper usage at least in non-scientific use. UK scientific publishing still prefers treating it as a plural. Some UK university style guides recommend using data for both singular and plural use, and others recommend treating it only as a singular in connection with computers. The IEEE Computer Society allows usage of data as either a mass noun or plural based on author preference, while IEEE in the editorial style manual indicates to always use the plural form. Some professional organizations and style guides require that authors treat data as a plural noun. For example, the Air Force Flight Test Center once stated that the word data is always plural, never singular.

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  • Edge inference

    Edge inference

    Edge inference is the process of running machine learning or deep learning models on local devices (edge devices) such as smartphones, IoT devices, embedded systems, and edge servers instead of centralized cloud computing infrastructure. A key feature of edge computing is edge inference, which allows for real-time data processing, low latency, and improved privacy by reducing the amount of data sent to remote servers.

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  • Artificial intelligence in industry

    Artificial intelligence in industry

    Industrial artificial intelligence, or industrial AI, refers to the application of artificial intelligence to industrial business processes. Unlike general artificial intelligence which is a frontier research discipline to build computerized systems that perform tasks requiring human intelligence, industrial AI is more concerned with the application of such technologies to address industrial pain-points for customer value creation, productivity improvement, cost reduction, site optimization, predictive analysis and insight discovery. Artificial intelligence and machine learning have become key enablers to leverage data in production in recent years due to a number of different factors: More affordable sensors and the automated process of data acquisition; More powerful computation capability of computers to perform more complex tasks at a faster speed with lower cost; Faster connectivity infrastructure and more accessible cloud services for data management and computing power outsourcing. == Categories == Possible applications of industrial AI and machine learning in the production domain can be divided into seven application areas: Market and trend analysis Machinery and equipment Intralogistics Production process Supply chain Building Product Each application area can be further divided into specific application scenarios that describe concrete AI/ML scenarios in production. While some application areas have a direct connection to production processes, others cover production adjacent fields like logistics or the factory building. An example from the application scenario Process Design & Innovation are collaborative robots. Collaborative robotic arms are able to learn the motion and path demonstrated by human operators and perform the same task. Predictive and preventive maintenance through data-driven machine learning are application scenarios from the Machinery & Equipment application area. == Challenges == In contrast to entirely virtual systems, in which ML applications are already widespread today, real-world production processes are characterized by the interaction between the virtual and the physical world. Data is recorded using sensors and processed on computational entities and, if desired, actions and decisions are translated back into the physical world via actuators or by human operators. This poses major challenges for the application of ML in production engineering systems. These challenges are attributable to the encounter of process, data and model characteristics: The production domain's high reliability requirements, high risk and loss potential, the multitude of heterogeneous data sources and the non-transparency of ML model functionality impede a faster adoption of ML in real-world production processes. In particular, production data comprises a variety of different modalities, semantics and quality. Furthermore, production systems are dynamic, uncertain and complex, and engineering and manufacturing problems are data-rich but information-sparse. Besides that, due to the variety of use cases and data characteristics, problem-specific data sets are required, which are difficult to acquire, hindering both practitioners and academic researchers in this domain. === Process and industry characteristics === The domain of production engineering can be considered as a rather conservative industry when it comes to the adoption of advanced technology and their integration into existing processes. This is due to high demands on reliability of the production systems resulting from the potentially high economic harm of reduced process effectiveness due to e.g., additional unplanned downtime or insufficient product qualities. In addition, the specifics of machining equipment and products prevent area-wide adoptions across a variety of processes. Besides the technical reasons, the reluctant adoption of ML is fueled by a lack of IT and data science expertise across the domain. === Data characteristics === The data collected in production processes mainly stem from frequently sampling sensors to estimate the state of a product, a process, or the environment in the real world. Sensor readings are susceptible to noise and represent only an estimate of the reality under uncertainty. Production data typically comprises multiple distributed data sources resulting in various data modalities (e.g., images from visual quality control systems, time-series sensor readings, or cross-sectional job and product information). The inconsistencies in data acquisition lead to low signal-to-noise ratios, low data quality and great effort in data integration, cleaning and management. In addition, as a result from mechanical and chemical wear of production equipment, process data is subject to various forms of data drifts. === Machine learning model characteristics === ML models are considered as black-box systems given their complexity and intransparency of input-output relation. This reduces the comprehensibility of the system behavior and thus also the acceptance by plant operators. Due to the lack of transparency and the stochasticity of these models, no deterministic proof of functional correctness can be achieved, complicating the certification of production equipment. Given their inherent unrestricted prediction behavior, ML models are vulnerable against erroneous or manipulated data, further risking the reliability of the production system because of lacking robustness and safety. In addition to high development and deployment costs, the data drifts cause high maintenance costs, which is disadvantageous compared to purely deterministic programs. == Standard processes for data science in production == The development of ML applications – starting with the identification and selection of the use case and ending with the deployment and maintenance of the application – follows dedicated phases that can be organized in standard process models. The process models assist in structuring the development process and defining requirements that must be met in each phase to enter the next phase. The standard processes can be classified into generic and domain-specific ones. Generic standard processes (e.g., CRISP-DM, ASUM-DM, or knowledge discovery in databases (KDD)) describe a generally valid methodology and are thus independent of individual domains. Domain-specific processes on the other hand consider specific peculiarities and challenges of special application areas. The Machine Learning Pipeline in Production is a domain-specific data science methodology that is inspired by the CRISP-DM model and was specifically designed to be applied in fields of engineering and production technology. To address the core challenges of ML in engineering – process, data, and model characteristics – the methodology especially focuses on use-case assessment, achieving a common data and process understanding data integration, data preprocessing of real-world production data and the deployment and certification of real-world ML applications. == Industrial data sources == The foundation of most artificial intelligence and machine learning applications in industrial settings are comprehensive datasets from the respective fields. Those datasets act as the basis for training the employed models. In other domains, like computer vision, speech recognition or language models, extensive reference datasets (e.g. ImageNet, Librispeech, The People's Speech) and data scraped from the open internet are frequently used for this purpose. Such datasets rarely exist in the industrial context because of high confidentiality requirements and high specificity of the data. Industrial applications of artificial intelligence are therefore often faced with the problem of data availability. For these reasons, existing open datasets applicable to industrial applications, often originate from public institutions like governmental agencies or universities and data analysis competitions hosted by companies. In addition to this, data sharing platforms exist. However, most of these platforms have no industrial focus and offer limited filtering abilities regarding industrial data sources.

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  • Artificial Intelligence Applications Institute

    Artificial Intelligence Applications Institute

    The Artificial Intelligence Applications Institute (AIAI) at the School of Informatics at the University of Edinburgh is a non-profit technology transfer organisation that promoted research in the field of artificial intelligence. == History == The Artificial Intelligence Applications Institute (AIAI) was founded in 1983 at the University of Edinburgh as a specialist research and technology-transfer unit focusing on the practical uses of artificial intelligence (AI). The institute was established by Professor Jim Howe and colleagues from the Science and Engineering Research Council (SERC) Special Interest Group in AI in the Department of Artificial Intelligence, with a mission to apply AI techniques to solve real-world industrial and governmental problems. Under the directorship of Austin Tate, who served from 1985 to 2019, AIAI became one of the leading UK research centres devoted to AI programming systems, intelligent planning systems, decision support, and knowledge-based engineering. It collaborated with both academic partners and international organisations such as the European Space Agency and the UK Ministry of Defence. In 2001, AIAI joined the newly created Centre for Intelligent Systems and their Applications (CISA) within the University's School of Informatics. In December 2019, the institute was renamed the Artificial Intelligence and its Applications Institute to reflect a broader integration of fundamental and applied AI research. == Research programmes == AIAI’s research spans multiple areas of artificial intelligence, including: AI programming Systems - Edinburgh Prolog, Edinburgh Common Lisp, Logo; Knowledge representation and reasoning – development of ontologies, rule-based inference, and semantic modelling; Automated planning and scheduling – intelligent task management systems used in aerospace, manufacturing, and emergency response; Natural language processing and intelligent agents – interaction frameworks for human–computer collaboration; AI ethics and decision-making – research into responsible deployment and evaluation of autonomous systems. The institute also contributes to interdisciplinary fields such as computational creativity, explainable AI, and human–AI interaction. AIAI maintains close collaboration with the Bayes Centre and the Alan Turing Institute through joint research programmes and doctoral training initiatives. == Technology transfer and impact == From its inception, AIAI has combined academic research with technology-transfer activity, offering professional training, industrial consultancy, and bespoke software systems. It pioneered one of the earliest knowledge-based project-management systems, O-Plan, later evolved into the I-Plan framework used for autonomous planning and workflow management.

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  • Car–Parrinello molecular dynamics

    Car–Parrinello molecular dynamics

    Car–Parrinello molecular dynamics (CPMD) refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to implement this method. The CPMD method is one of the major methods for calculating ab initio molecular dynamics (ab initio MD or AIMD). Ab initio molecular dynamics (AIMD) is a computational method that uses first principles through quantum mechanics to simulate the motion of atoms in a system. It is a type of molecular dynamics (MD) simulation that does not rely on empirical potentials or force fields to describe the interactions between atoms, but rather calculates these interactions entirely from the electronic structure of the system using quantum mechanics. In an ab initio MD simulation, the total energy of the system is calculated at each time step using density functional theory (DFT), Hartree-Fock (HF), or other electronic structure calculation methods. The forces acting on each atom are then determined from the gradient of the energy with respect to the atomic coordinates, and the equations of motion are solved to predict the trajectory of the atoms. AIMD permits chemical bond breaking and forming events to occur and accounts for electronic polarization effect. Therefore, Ab initio MD simulations can be used to study a wide range of phenomena, including the structural, thermodynamic, and dynamic properties of materials and chemical reactions. They are particularly useful for systems that are not well described by empirical potentials or force fields, such as systems with strong electronic correlation or systems with many degrees of freedom. However, ab initio MD simulations are computationally demanding and require significant computational resources. The CPMD method is related to the more common Born–Oppenheimer molecular dynamics (BOMD) method in that the quantum mechanical effect of the electrons is included in the calculation of energy and forces for the classical motion of the nuclei. CPMD and BOMD are different types of AIMD. However, whereas BOMD treats the electronic structure problem within the time-independent Schrödinger equation, CPMD explicitly includes the electrons as active degrees of freedom, via (fictitious) dynamical variables. The software is a parallelized plane wave / pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics. == Car–Parrinello method == The Car–Parrinello method is a type of molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory, proposed by Roberto Car and Michele Parrinello in 1985 while working at SISSA, who were subsequently awarded the Dirac Medal by ICTP in 2009. In contrast to Born–Oppenheimer molecular dynamics wherein the nuclear (ions) degree of freedom are propagated using ionic forces which are calculated at each iteration by approximately solving the electronic problem with conventional matrix diagonalization methods, the Car–Parrinello method explicitly introduces the electronic degrees of freedom as (fictitious) dynamical variables, writing an extended Lagrangian for the system which leads to a system of coupled equations of motion for both ions and electrons. In this way, an explicit electronic minimization at each time step, as done in Born–Oppenheimer MD, is not needed: after an initial standard electronic minimization, the fictitious dynamics of the electrons keeps them on the electronic ground state corresponding to each new ionic configuration visited along the dynamics, thus yielding accurate ionic forces. In order to maintain this adiabaticity condition, it is necessary that the fictitious mass of the electrons is chosen small enough to avoid a significant energy transfer from the ionic to the electronic degrees of freedom. This small fictitious mass in turn requires that the equations of motion are integrated using a smaller time step than the one (1–10 fs) commonly used in Born–Oppenheimer molecular dynamics. Currently, the CPMD method can be applied to systems that consist of a few tens or hundreds of atoms and access timescales on the order of tens of picoseconds. == General approach == In CPMD the core electrons are usually described by a pseudopotential and the wavefunction of the valence electrons are approximated by a plane wave basis set. The ground state electronic density (for fixed nuclei) is calculated self-consistently, usually using the density functional theory method. Kohn-Sham equations are often used to calculate the electronic structure, where electronic orbitals are expanded in a plane-wave basis set. Then, using that density, forces on the nuclei can be computed, to update the trajectories (using, e.g. the Verlet integration algorithm). In addition, however, the coefficients used to obtain the electronic orbital functions can be treated as a set of extra spatial dimensions, and trajectories for the orbitals can be calculated in this context. == Fictitious dynamics == CPMD is an approximation of the Born–Oppenheimer MD (BOMD) method. In BOMD, the electrons' wave function must be minimized via matrix diagonalization at every step in the trajectory. CPMD uses fictitious dynamics to keep the electrons close to the ground state, preventing the need for a costly self-consistent iterative minimization at each time step. The fictitious dynamics relies on the use of a fictitious electron mass (usually in the range of 400 – 800 a.u.) to ensure that there is very little energy transfer from nuclei to electrons, i.e. to ensure adiabaticity. Any increase in the fictitious electron mass resulting in energy transfer would cause the system to leave the ground-state BOMD surface. === Lagrangian === L = 1 2 ( ∑ I n u c l e i M I R ˙ I 2 + μ ∑ i o r b i t a l s ∫ d r | ψ ˙ i ( r , t ) | 2 ) − E [ { ψ i } , { R I } ] + ∑ i j Λ i j ( ∫ d r ψ i ψ j − δ i j ) , {\displaystyle {\mathcal {L}}={\frac {1}{2}}\left(\sum _{I}^{\mathrm {nuclei} }\ M_{I}{\dot {\mathbf {R} }}_{I}^{2}+\mu \sum _{i}^{\mathrm {orbitals} }\int d\mathbf {r} \ |{\dot {\psi }}_{i}(\mathbf {r} ,t)|^{2}\right)-E\left[\{\psi _{i}\},\{\mathbf {R} _{I}\}\right]+\sum _{ij}\Lambda _{ij}\left(\int d\mathbf {r} \ \psi _{i}\psi _{j}-\delta _{ij}\right),} where μ {\displaystyle \mu } is the fictitious mass parameter; E[{ψi},{RI}] is the Kohn–Sham energy density functional, which outputs energy values when given Kohn–Sham orbitals and nuclear positions. === Orthogonality constraint === ∫ d r ψ i ∗ ( r , t ) ψ j ( r , t ) = δ i j , {\displaystyle \int d\mathbf {r} \ \psi _{i}^{}(\mathbf {r} ,t)\psi _{j}(\mathbf {r} ,t)=\delta _{ij},} where δij is the Kronecker delta. === Equations of motion === The equations of motion are obtained by finding the stationary point of the Lagrangian under variations of ψi and RI, with the orthogonality constraint. M I R ¨ I = − ∇ I E [ { ψ i } , { R I } ] {\displaystyle M_{I}{\ddot {\mathbf {R} }}_{I}=-\nabla _{I}\,E\left[\{\psi _{i}\},\{\mathbf {R} _{I}\}\right]} μ ψ ¨ i ( r , t ) = − δ E δ ψ i ∗ ( r , t ) + ∑ j Λ i j ψ j ( r , t ) , {\displaystyle \mu {\ddot {\psi }}_{i}(\mathbf {r} ,t)=-{\frac {\delta E}{\delta \psi _{i}^{}(\mathbf {r} ,t)}}+\sum _{j}\Lambda _{ij}\psi _{j}(\mathbf {r} ,t),} where Λij is a Lagrangian multiplier matrix to comply with the orthonormality constraint. === Born–Oppenheimer limit === In the formal limit where μ → 0, the equations of motion approach Born–Oppenheimer molecular dynamics. == Software packages == There are a number of software packages available for performing AIMD simulations. Some of the most widely used packages include: CP2K: an open-source software package for AIMD. Quantum Espresso: an open-source package for performing DFT calculations. It includes a module for AIMD. VASP: a commercial software package for performing DFT calculations. It includes a module for AIMD. Gaussian: a commercial software package that can perform AIMD. NWChem: an open-source software package for AIMD. LAMMPS: an open-source software package for performing classical and ab initio MD simulations. SIESTA: an open-source software package for AIMD. ORCA: a general-purpose quantum chemistry package. == Applications == Studying the behavior of water across different environments, such as near a hydrophobic graphene sheet. Investigating the structure and dynamics of liquid water at ambient temperature. Solving the heat transfer problems (heat conduction and thermal radiation), such as in Si/Ge superlattices. Probing the proton transfer along hydrogen-bonds in different environments, such as in 1D water chains inside carbon nanotubes. Evaluating the critical point of crystals, composites, and solid-state materials, such as aluminum. Predicting and modelling different phases and phase transitions, such as in the amorphous phase of the phase-change memory material GeSbTe. Studying the combustion of combustibles, such as lignite-water systems. Measuring th

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  • System context diagram

    System context diagram

    A system context diagram in engineering is a diagram that defines the boundary between the system, or part of a system, and its environment, showing the entities that interact with it. This diagram is a high level view of a system. It is similar to a block diagram. == Overview == System context diagrams show a system, as a whole and its inputs and outputs from/to external factors. According to Kossiakoff and Sweet (2011): System Context Diagrams ... represent all external entities that may interact with a system ... Such a diagram pictures the system at the center, with no details of its interior structure, surrounded by all its interacting systems, environments and activities. The objective of the system context diagram is to focus attention on external factors and events that should be considered in developing a complete set of systems requirements and constraints. System context diagrams are used early in a project to get agreement on the scope under investigation. Context diagrams are typically included in a requirements document. These diagrams must be read by all project stakeholders and thus should be written in plain language, so the stakeholders can understand items within the document. == Building blocks == Context diagrams can be developed with the use of two types of building blocks: Entities (Actors): labeled boxes; one in the center representing the system, and around it multiple boxes for each external actor Relationships: labeled lines between the entities and system For example, "customer places order." Context diagrams can also use many different drawing types to represent external entities. They can use ovals, stick figures, pictures, clip art or any other representation to convey meaning. Decision trees and data storage are represented in system flow diagrams. A context diagram can also list the classifications of the external entities as one of a set of simple categories (Examples:), which add clarity to the level of involvement of the entity with regards to the system. These categories include: Active: Dynamic to achieve some goal or purpose (Examples: "Article readers" or "customers"). Passive: Static external entities which infrequently interact with the system (Examples: "Article editors" or "database administrator"). Cooperative: Predictable external entities which are used by the system to bring about some desired outcome (Examples: "Internet service providers" or "shipping companies"). Autonomous (Independent): External entities which are separated from the system, but affect the system indirectly, by means of imposed constraints or similar influences (Examples: "regulatory committees" or "standards groups"). == Alternatives == The best system context diagrams are used to display how a system interoperates at a very high level, or how systems operate and interact logically. The system context diagram is a necessary tool in developing a baseline interaction between systems and actors; actors and a system or systems and systems. Alternatives to the system context diagram are: Architecture Interconnect Diagram: The figure gives an example of an Architecture Interconnect Diagram: A representation of the Albuquerque regional ITS architecture interconnects for the Albuquerque Police Department that was generated using the Turbo Architecture tool is shown in the figure. Each block represents an ITS inventory element, including the name of the stakeholder in the top shaded portion. The interconnect lines between elements are solid or dashed, indicating existing or planned connections. Business Model Canvas, a strategic management template for developing new or documenting existing business models. It is a visual chart with elements describing a firm's value proposition, infrastructure, customers, and finances.[1] It assists firms in aligning their activities by illustrating potential trade-offs. Enterprise data model: this type of data model according to Simsion (2005) can contain up to 50 to 200 entity classes, which results from specific "high level of generalization in data modeling". IDEF0 Top Level Context Diagram: The IDEF0 process starts with the identification of the prime function to be decomposed. This function is identified on a "Top Level Context Diagram" that defines the scope of the particular IDEF0 analysis. Problem Diagrams (Problem Frames): In addition to the kinds of things shown on a context diagram, a problem diagram shows requirements and requirements references. Use case diagram: One of the Unified Modeling Language diagrams. They also represent the scope of the project at a similar level of abstraction. - Use Cases, however, tend to focus more on the goals of 'actors' who interact with the system, and do not specify any solution. Use Case diagrams represent a set of Use Cases, which are textual descriptions of how an actor achieves the goal of a use case. for Example Customer Places Order. ArchiMate: ArchiMate is an open and independent enterprise architecture modeling language to support the description, analysis and visualization of architecture within and across business domains in an unambiguous way. Most of these diagrams work well as long as a limited number of interconnects will be shown. Where twenty or more interconnects must be displayed, the diagrams become quite complex and can be difficult to read.

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  • Semantic heterogeneity

    Semantic heterogeneity

    Semantic heterogeneity is when database schema or datasets for the same domain are developed by independent parties, resulting in differences in meaning and interpretation of data values. Beyond structured data, the problem of semantic heterogeneity is compounded due to the flexibility of semi-structured data and various tagging methods applied to documents or unstructured data. Semantic heterogeneity is one of the more important sources of differences in heterogeneous datasets. Yet, for multiple data sources to interoperate with one another, it is essential to reconcile these semantic differences. Decomposing the various sources of semantic heterogeneities provides a basis for understanding how to map and transform data to overcome these differences. == Classification == One of the first known classification schemes applied to data semantics is from William Kent in the late 80s. Kent's approach dealt more with structural mapping issues than differences in meaning, which he pointed to data dictionaries as potentially solving. One of the most comprehensive classifications is from Pluempitiwiriyawej and Hammer, "Classification Scheme for Semantic and Schematic Heterogeneities in XML Data Sources". They classify heterogeneities into three broad classes: Structural conflicts arise when the schema of the sources representing related or overlapping data exhibit discrepancies. Structural conflicts can be detected when comparing the underlying schema. The class of structural conflicts includes generalization conflicts, aggregation conflicts, internal path discrepancy, missing items, element ordering, constraint and type mismatch, and naming conflicts between the element types and attribute names. Domain conflicts arise when the semantics of the data sources that will be integrated exhibit discrepancies. Domain conflicts can be detected by looking at the information contained in the schema and using knowledge about the underlying data domains. The class of domain conflicts includes schematic discrepancy, scale or unit, precision, and data representation conflicts. Data conflicts refer to discrepancies among similar or related data values across multiple sources. Data conflicts can only be detected by comparing the underlying sources. The class of data conflicts includes ID-value, missing data, incorrect spelling, and naming conflicts between the element contents and the attribute values. Moreover, mismatches or conflicts can occur between set elements (a "population" mismatch) or attributes (a "description" mismatch). Michael Bergman expanded upon this schema by adding a fourth major explicit category of language, and also added some examples of each kind of semantic heterogeneity, resulting in about 40 distinct potential categories . This table shows the combined 40 possible sources of semantic heterogeneities across sources: A different approach toward classifying semantics and integration approaches is taken by Sheth et al. Under their concept, they split semantics into three forms: implicit, formal and powerful. Implicit semantics are what is either largely present or can easily be extracted; formal languages, though relatively scarce, occur in the form of ontologies or other description logics; and powerful (soft) semantics are fuzzy and not limited to rigid set-based assignments. Sheth et al.'s main point is that first-order logic (FOL) or description logic is inadequate alone to properly capture the needed semantics. == Relevant applications == Besides data interoperability, relevant areas in information technology that depend on reconciling semantic heterogeneities include data mapping, semantic integration, and enterprise information integration, among many others. From the conceptual to actual data, there are differences in perspective, vocabularies, measures and conventions once any two data sources are brought together. Explicit attention to these semantic heterogeneities is one means to get the information to integrate or interoperate. A mere twenty years ago, information technology systems expressed and stored data in a multitude of formats and systems. The Internet and Web protocols have done much to overcome these sources of differences. While there is a large number of categories of semantic heterogeneity, these categories are also patterned and can be anticipated and corrected. These patterned sources inform what kind of work must be done to overcome semantic differences where they still reside.

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  • Shapiro–Senapathy algorithm

    Shapiro–Senapathy algorithm

    The Shapiro—Senapathy algorithm (S&S) is a computational method for identifying splice sites in eukaryotic genes. The algorithm employs a Position Weight Matrix (PWM) scoring formula to predict donor and acceptor splice sites in any given gene. This methodology has been used to discover splice sites and disease-causing splice site mutations in the human genome, and has become a standard tool in clinical genomics. The S&S algorithm has been cited in thousands of clinical studies, according to Google Scholar. It has also formed the basis of widely used software, including Human Splicing Finder, SROOGLE, and Alamut, which identify splice sites and splice site mutations that cause disease. The algorithm has uncovered splicing mutations in diseases ranging from cancers to inherited disorders, and predicted the deleterious effects of these mutations including exon skipping, intron retention, and cryptic splice site activation. == The algorithm == A splice site defines the boundary between a coding exon and a non-coding intron in eukaryotic genes. The S&S algorithm employs a sliding window, corresponding to the length of the splice site motif, to scan a gene sequence and detect potential splice sites. For each sliding window, the algorithm calculates a score by comparing the nucleotide sequence to a Position Weight Matrix (PWM) derived from known splice sites. This formula generates a percentile score, indicating the likelihood that a given sequence functions as a donor or acceptor splice site. The majority of disease-causing mutations in the human genome are located in splice sites. Clinical genomics studies analyze the splice site scores generated by the S&S algorithm to predict the consequences of splice site mutations including exon skipping and intron retention. The algorithm's sensitivity to single-nucleotide changes allows it to determine mutations that may impact RNA splicing and contribute to disease. In addition to identifying real splice sites, the S&S algorithm has been used to discover cryptic splice sites — alternative splice sites activated by mutations — which may disrupt normal splicing. The algorithm detects mutations that lead to the activation of cryptic splice sites, which may be located proximal to real splice sites or deep within non-coding introns. It has thus been used to determine the causes of numerous diseases that are due to cryptic splicing. == Cancer gene discovery using S&S == The S&S algorithm has been used to identify splice-site mutations in genes associated with several cancers. For example, genes causing commonly occurring cancers including breast cancer, ovarian cancer, colorectal cancer, leukemia, head and neck cancers, prostate cancer, retinoblastoma, squamous cell carcinoma, gastrointestinal cancer, melanoma, liver cancer, Lynch syndrome, skin cancer, and neurofibromatosis have been found. In addition, splicing mutations in genes causing less commonly known cancers including gastric cancer, gangliogliomas, Li-Fraumeni syndrome, Loeys–Dietz syndrome, Osteochondromas (bone tumor), Nevoid basal cell carcinoma syndrome, and Pheochromocytomas have been identified. Specific mutations in different splice sites in various genes causing breast cancer (e.g., BRCA1, PALB2), ovarian cancer (e.g., SLC9A3R1, COL7A1, HSD17B7), colon cancer (e.g., APC, MLH1, DPYD), colorectal cancer (e.g., COL3A1, APC, HLA-A), skin cancer (e.g., COL17A1, XPA, POLH), and Fanconi anemia (e.g., FANC, FANA) have been uncovered. The mutations in the donor and acceptor splice sites in different genes causing a variety of cancers that have been identified by S&S are shown in Table 1. == Discovery of genes causing inherited disorders using S&S == Specific mutations in different splice sites in various genes that cause inherited disorders, including, for example, Type 1 diabetes (e.g., PTPN22, TCF1 (HCF-1A)), hypertension (e.g., LDL, LDLR, LPL), Marfan syndrome (e.g., FBN1, TGFBR2, FBN2), cardiac diseases (e.g., COL1A2, MYBPC3, ACTC1), eye disorders (e.g., EVC, VSX1) have been uncovered. A few example mutations in the donor and acceptor splice sites in different genes causing a variety of inherited disorders identified using S&S are shown in Table 2. == Genes causing immune system disorders == More than 100 immune system disorders affect humans, including inflammatory bowel diseases, multiple sclerosis, systemic lupus erythematosus, bloom syndrome, familial cold autoinflammatory syndrome, and dyskeratosis congenita. The Shapiro–Senapathy algorithm has been used to discover genes and mutations involved in many immune disorder diseases, including Ataxia telangiectasia, B-cell defects, epidermolysis bullosa, and X-linked agammaglobulinemia. Xeroderma pigmentosum, an autosomal recessive disorder is caused by faulty proteins formed due to new preferred splice donor site identified using S&S algorithm and resulted in defective nucleotide excision repair. Type I Bartter syndrome (BS) is caused by mutations in the gene SLC12A1. S&S algorithm helped in disclosing the presence of two novel heterozygous mutations c.724 + 4A > G in intron 5 and c.2095delG in intron 16 leading to complete exon 5 skipping. Mutations in the MYH gene, which is responsible for removing the oxidatively damaged DNA lesion are cancer-susceptible in the individuals. The IVS1+5C plays a causative role in the activation of a cryptic splice donor site and the alternative splicing in intron 1, S&S algorithm shows, guanine (G) at the position of IVS+5 is well conserved (at the frequency of 84%) among primates. This also supported the fact that the G/C SNP in the conserved splice junction of the MYH gene causes the alternative splicing of intron 1 of the β type transcript. Splice site scores were calculated according to S&S to find EBV infection in X-linked lymphoproliferative disease. Identification of Familial tumoral calcinosis (FTC) is an autosomal recessive disorder characterized by ectopic calcifications and elevated serum phosphate levels and it is because of aberrant splicing. == Application of S&S in hospitals for clinical practice and research == The Shapiro–Senapathy (S&S) algorithm has played a significant role in advancing the diagnosis and treatment of human diseases through its application in modern clinical genomics. With the widespread adoption of next-generation sequencing (NGS) technologies, the S&S algorithm is now routinely integrated into clinical practice by geneticists and diagnostic laboratories. It is implemented in various computational tools such as Human Splicing Finder (HSF), Splice Site Finder (SSF), and Alamut Visual, which assist in interpreting the functional impact of genetic variants on RNA splicing. The algorithm is particularly useful in identifying pathogenic splice site mutations in cases where the clinical presentation is unclear or where conventional diagnostic methods have failed to identify a causative gene. Its utility has been demonstrated across diverse patient cohorts, including individuals from different ethnic backgrounds with various cancers and inherited genetic disorders. The following are selected examples illustrating its application in clinical research. === Cancers === === Inherited disorders === == S&S - Algorithm for identifying splice sites, exons and split genes == The Shapiro–Senapathy algorithm (SSA) was developed to identify splice sites in uncharacterized genomic sequences, with early applications in the Human Genome Project. The method introduced a Position Weight Matrix (PWM)-based approach to analyze splicing sequences across eukaryotic organisms, marking the first computational framework to systematically define splice sites using probabilistic scoring. Key innovations of the algorithm included: Exon Detection – Exons were defined as sequences bounded by acceptor and donor splice sites with S&S scores above a threshold, requiring an open reading frame (ORF) for validation. Gene Prediction – The method enabled the identification of complete genes by assembling predicted exons, forming a basis for later gene-finding tools. Mutation Analysis – The algorithm distinguishes deleterious splice-site mutations (which disrupt protein function by lowering S&S scores) from neutral variations. This capability allowed researchers to study disease-linked cryptic splice sites in humans, animals, and plants. SSA's PWM-based framework influenced subsequent computational methods, including machine learning and neural network approaches, for splice-site prediction and alternative splicing research. It remains a foundational tool in genomics and disease studies. == Discovering the mechanisms of aberrant splicing in diseases == The Shapiro–Senapathy algorithm has been used to determine the various aberrant splicing mechanisms in genes due to deleterious mutations in the splice sites, which cause numerous diseases. Deleterious splice site mutations impair the normal splicing of the gene transcripts, and thereby make the encoded protei

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  • Regulation of algorithms

    Regulation of algorithms

    Regulation of algorithms, or algorithmic regulation, is the creation of laws, rules and public sector policies for promotion and regulation of algorithms, particularly in artificial intelligence and machine learning. For the subset of AI algorithms, the term regulation of artificial intelligence is used. The regulatory and policy landscape for artificial intelligence (AI) is an emerging issue in jurisdictions globally, including in the European Union. Regulation of AI is considered necessary to both encourage AI and manage associated risks, but challenging. Another emerging topic is the regulation of blockchain algorithms (Use of the smart contracts must be regulated) and is mentioned along with regulation of AI algorithms. Many countries have enacted regulations of high frequency trades, which is shifting due to technological progress into the realm of AI algorithms. The motivation for regulation of algorithms is the apprehension of losing control over the algorithms, whose impact on human life increases. Multiple countries have already introduced regulations in case of automated credit score calculation—right to explanation is mandatory for those algorithms. For example, The IEEE has begun developing a new standard to explicitly address ethical issues and the values of potential future users. Bias, transparency, and ethics concerns have emerged with respect to the use of algorithms in diverse domains ranging from criminal justice to healthcare—many fear that artificial intelligence could replicate existing social inequalities along race, class, gender, and sexuality lines. == Regulation of artificial intelligence == === Public discussion === In 2016, Joy Buolamwini founded Algorithmic Justice League after a personal experience with biased facial detection software in order to raise awareness of the social implications of artificial intelligence through art and research. In 2017 Elon Musk advocated regulation of algorithms in the context of the existential risk from artificial general intelligence. According to NPR, the Tesla CEO was "clearly not thrilled" to be advocating for government scrutiny that could impact his own industry, but believed the risks of going completely without oversight are too high: "Normally the way regulations are set up is when a bunch of bad things happen, there's a public outcry, and after many years a regulatory agency is set up to regulate that industry. It takes forever. That, in the past, has been bad but not something which represented a fundamental risk to the existence of civilisation." In response, some politicians expressed skepticism about the wisdom of regulating a technology that is still in development. Responding both to Musk and to February 2017 proposals by European Union lawmakers to regulate AI and robotics, Intel CEO Brian Krzanich has argued that artificial intelligence is in its infancy and that it is too early to regulate the technology. Instead of trying to regulate the technology itself, some scholars suggest to rather develop common norms including requirements for the testing and transparency of algorithms, possibly in combination with some form of warranty. One suggestion has been for the development of a global governance board to regulate AI development. In 2020, the European Union published its draft strategy paper for promoting and regulating AI. Algorithmic tacit collusion is a legally dubious antitrust practise committed by means of algorithms, which the courts are not able to prosecute. This danger concerns scientists and regulators in EU, US and beyond. European Commissioner Margrethe Vestager mentioned an early example of algorithmic tacit collusion in her speech on "Algorithms and Collusion" on March 16, 2017, described as follows: "A few years ago, two companies were selling a textbook called The Making of a Fly. One of those sellers used an algorithm which essentially matched its rival’s price. That rival had an algorithm which always set a price 27% higher than the first. The result was that prices kept spiralling upwards, until finally someone noticed what was going on, and adjusted the price manually. By that time, the book was selling – or rather, not selling – for 23 million dollars a copy." In 2018, the Netherlands employed an algorithmic system SyRI (Systeem Risico Indicatie) to detect citizens perceived being high risk for committing welfare fraud, which quietly flagged thousands of people to investigators. This caused a public protest. The district court of Hague shut down SyRI referencing Article 8 of the European Convention on Human Rights (ECHR). In 2020, algorithms assigning exam grades to students in the UK sparked open protest under the banner "Fuck the algorithm." This protest was successful and the grades were taken back. In 2024, the Munich Convention on AI, Data and Human Rights was introduced as part of growing international efforts to regulate artificial intelligence through a human rights lens. Developed through a collaborative drafting process involving scholars from the Technical University of Munich, Stellenbosch University, Ulster University, and KNUST, the initiative calls for an international conversation on a binding treaty to safeguard human rights and the principles enshrined in the UN Charter in the age of AI. === Implementation === AI law and regulations can be divided into three main topics, namely governance of autonomous intelligence systems, responsibility and accountability for the systems, and privacy and safety issues. The development of public sector strategies for management and regulation of AI has been increasingly deemed necessary at the local, national, and international levels and in fields from public service management to law enforcement, the financial sector, robotics, the military, and international law. There are many concerns that there is not enough visibility and monitoring of AI in these sectors. In the United States financial sector, for example, there have been calls for the Consumer Financial Protection Bureau to more closely examine source code and algorithms when conducting audits of financial institutions' non-public data. In the United States, on January 7, 2019, following an Executive Order on 'Maintaining American Leadership in Artificial Intelligence', the White House's Office of Science and Technology Policy released a draft Guidance for Regulation of Artificial Intelligence Applications, which includes ten principles for United States agencies when deciding whether and how to regulate AI. In response, the National Institute of Standards and Technology has released a position paper, the National Security Commission on Artificial Intelligence has published an interim report, and the Defense Innovation Board has issued recommendations on the ethical use of AI. In April 2016, for the first time in more than two decades, the European Parliament adopted a set of comprehensive regulations for the collection, storage, and use of personal information, the General Data Protection Regulation (GDPR)1 (European Union, Parliament and Council 2016). The GDPR's policy on the right of citizens to receive an explanation for algorithmic decisions highlights the pressing importance of human interpretability in algorithm design. In 2016, China published a position paper questioning the adequacy of existing international law to address the eventuality of fully autonomous weapons, becoming the first permanent member of the U.N. Security Council to broach the issue, and leading to proposals for global regulation. In the United States, steering on regulating security-related AI is provided by the National Security Commission on Artificial Intelligence. In 2017, the U.K. Vehicle Technology and Aviation Bill imposes liability on the owner of an uninsured automated vehicle when driving itself and makes provisions for cases where the owner has made "unauthorized alterations" to the vehicle or failed to update its software. Further ethical issues arise when, e.g., a self-driving car swerves to avoid a pedestrian and causes a fatal accident. In 2021, the European Commission proposed the Artificial Intelligence Act. == Algorithm certification == There is a concept of algorithm certification emerging as a method of regulating algorithms. Algorithm certification involves auditing whether the algorithm used during the life cycle 1) conforms to the protocoled requirements (e.g., for correctness, completeness, consistency, and accuracy); 2) satisfies the standards, practices, and conventions; and 3) solves the right problem (e.g., correctly model physical laws), and satisfies the intended use and user needs in the operational environment. == Regulation of blockchain algorithms == Blockchain systems provide transparent and fixed records of transactions and hereby contradict the goal of the European GDPR, which is to give individuals full control of their private data. By implementing the Decree on Development of Digital Economy, Bel

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  • Meta-Labeling

    Meta-Labeling

    Meta-labeling, also known as corrective AI, is a machine learning (ML) technique utilized in quantitative finance to enhance the performance of investment and trading strategies, developed in 2017 by Marcos López de Prado at Guggenheim Partners and Cornell University. The core idea is to separate the decision of trade direction (side) from the decision of trade sizing, addressing the inefficiencies of simultaneously learning both side and size predictions. The side decision involves forecasting market movements (long, short, neutral), while the size decision focuses on risk management and profitability. It serves as a secondary decision-making layer that evaluates the signals generated by a primary predictive model. By assessing the confidence and likely profitability of those signals, meta-labeling allows investors and algorithms to dynamically size positions and suppress false positives. == Motivation == Meta-labeling is designed to improve precision without sacrificing recall. As noted by López de Prado, attempting to model both the direction and the magnitude of a trade using a single algorithm can result in poor generalization. By separating these tasks, meta-labeling enables greater flexibility and robustness: Enhances control over capital allocation. Reduces overfitting by limiting model complexity. Allows the use of interpretability tools and tailored thresholds to manage risk. Enables dynamic trade suppression in unfavorable regimes. == Applications == Meta-labeling has been applied in a variety of financial ML contexts, including: Algorithmic trading: Filtering and sizing trades to reduce false positives. Portfolio optimization: Scaling exposure across multiple signals with differing confidence levels. Risk management: Dynamically disabling strategies in adverse market conditions. Model validation: Interpreting when and why a model may be underperforming due to regime shifts. == General architecture == Meta-labeling decouples two core components of systematic trading strategies: directional prediction and position sizing. The process involves training a primary model to generate trade signals (e.g., buy, sell, or hold) and then training a secondary model to determine whether each signal is likely to lead to a profitable trade. The second model outputs a probability that is interpreted as the confidence in the forecast, which can be used to adjust the position size or to filter out unreliable trades. Meta-labeling is typically implemented as a three-stage process: Primary model (M1): Predicts the direction or label of a financial outcome using features such as market prices, returns, or volatility indicators. A typical output is directional, e.g., Y ∈ {−1,0,1}, representing short, neutral, or long positions. Secondary model (M2): A binary classifier trained to predict whether the primary model's prediction will be profitable. The target variable is a binary meta-label F ∈ { 0 , 1 } {\displaystyle F\in \{0,1\}} . Inputs can include features used in the primary model, performance diagnostics, or market regime data. Position sizing algorithm (M3): Translates the output probability of the secondary model into a position size. Higher confidence scores result in larger allocations, while lower confidence leads to reduced or zero exposure. === Stage 1: Forecasting side === Primary model architecture Figure 1 Figure 1 presents the architecture of a primary model. It focuses on forecasting the side of the trade. Following the example, this model (M1) takes in input data – such as open-high-low-close data and determines the side of the position to take: a negative number is a short position, and positive number is a long position, the range is set between −1 and 1 (the closer it is to −1 or 1, the stronger the models conviction is). When training the model, the labels are −1 and 1, based on the direction of forward returns for some predefined investment horizon. The researcher may decide to apply a recall check (τ: "Tau") by setting a minimum threshold that the initial output needs to be to qualify of a short or long position (if the threshold is not met, no side forecast is predicted, leading to closing of any open positions), this leads to the primary model output which is one of three possible side forecasts: −1, 0, or 1. The primary model also generates evaluation data which can be used by the secondary model, to improve performance of size forecasts. Some examples of evaluation data include rolling accuracy, F1, recall, precision, and AUC scores. === Stage 2: Filtering out false positives === General meta-labeling architecture Figure 2 Next comes the phase of filtering out false positives, by applying a secondary machine learning model (M2), which is a binary classifier trained to determine if the trade will be profitable or not. The model takes as input four general groupings of data: General input data which is predictive of a false positive. For example the last 30 days rolling volatility of the underlying asset. Evaluation data. Market state and regime data, one may find that macro economic data or clustering the market into regimes may help as specific trading strategies are known to perform better in particular regimes. Example: momentum based strategies perform best in periods with low volatility and strong directional moves. Primary models initial input which is a value between −1 and 1. This highlights the strength of the primary models conviction. The output of the model is a value between −1 and 1 (if using a Tanh function) which will indicate the strength of the conviction that a short or long position is profitable, or it could simply be between 0 and 1 (using a sigmoid function) if one only wanted to know if it made money or not. This output allows filtering out trades that are likely to lead to losses. One could stop at this point or use the outputs of the secondary model as inputs to a position sizing algorithm (M3) which could further enhance strategy performance metrics by translating the output probability of the secondary model into a position size. Higher confidence scores result in larger allocations, while lower confidence leads to reduced or zero exposure. === Stage 3: Optimizing position sizes === ==== Position sizing methods (M3) ==== Various algorithms have been proposed for transforming predicted probabilities into trade sizes: All-or-nothing: Allocate 100% of capital if the probability exceeds a predefined threshold (e.g., 0.5); otherwise, do not trade. Model confidence: Use the probability score directly as the fraction of capital allocated. Linear scaling: Rescale the model's probabilities using min-max normalization based on the training data. Normal CDF (NCDF): Use a normal cumulative distribution function applied to a z-statistic derived from the predicted probability. Empirical CDF (ECDF): Rank probabilities based on their percentile in the training data to ensure relative allocation. Sigmoid Optimal Position Sizing (SOPS): Applies a smooth non-linear sigmoid transformation optimized to maximize risk-adjusted returns (Sharpe ratio). ==== Model calibration ==== Each machine learning algorithm used in meta-labeling tends to produce outputs with different characteristic distributions; for example, some are approximately normally distributed, whereas others exhibit a pronounced U-shape, concentrating probabilities near the extremes. Due to these varying distributions, simply summing the outputs of different models can inadvertently lead to uneven weighting of signals, biasing trade decisions. To address this, model calibration techniques are essential to adjust the predicted probabilities towards frequentist probabilities, ensuring that model outputs reflect true likelihoods more accurately. Two common calibration techniques are: Platt scaling (Sigmoid scaling): Suitable for correcting S-shaped calibration plots typically produced by models such as support vector machines (SVMs). Isotonic regression: Fits a non-decreasing step function to probabilities and is effective particularly with larger datasets, though it can sometimes lead to overfitting. Transforming predictions to frequentist probabilities is crucial as it provides probabilistic outputs that are directly interpretable as the actual likelihood of an event occurring. Such calibration significantly enhances the effectiveness of fixed position sizing methods, reducing maximum drawdowns and increasing risk-adjusted returns. However, calibration has less impact on position sizing methods that directly estimate parameters from the training data, such as ECDF and SOPS, suggesting that calibration is a critical step mainly for fixed methods that rely heavily on raw model outputs. =

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  • UI data binding

    UI data binding

    UI data binding is a software design pattern to simplify development of GUI applications. UI data binding binds UI elements to an application domain model. Most frameworks employ the Observer pattern as the underlying binding mechanism. To work efficiently, UI data binding has to address input validation and data type mapping. A bound control is a widget whose value is tied or bound to a field in a recordset (e.g., a column in a row of a table). Changes made to data within the control are automatically saved to the database when the control's exit event triggers. == Example == == Data binding frameworks and tools == === Delphi === DSharp third-party data binding tool OpenWire Visual Live Binding - third-party visual data binding tool === Java === JFace Data Binding JavaFX Property === .NET === Windows Forms data binding overview WPF data binding overview Avalonia Unity 3D data binding framework (available in modifications for NGUI, iGUI and EZGUI libraries) === JavaScript === Angular AngularJS Backbone.js Ember.js Datum.js knockout.js Meteor, via its Blaze live update engine OpenUI5 React Vue.js

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  • Knowledge graph

    Knowledge graph

    In knowledge representation and reasoning, a knowledge graph is a knowledge base that uses a graph-structured data model or topology to represent and operate on data. Knowledge graphs are often used to store interlinked descriptions of entities – objects, events, situations or abstract concepts – while also encoding the free-form semantics or relationships underlying these entities. Since the development of the Semantic Web, knowledge graphs have often been associated with linked open data projects, focusing on the connections between concepts and entities. They are also historically associated with and used by search engines such as Google, Bing, and Yahoo; knowledge engines and question-answering services such as WolframAlpha, Apple's Siri, and Amazon Alexa; and social networks such as LinkedIn and Facebook. Recent developments in data science and machine learning, particularly in graph neural networks, representation learning, and machine learning, have broadened the scope of knowledge graphs beyond their traditional use in search engines and recommender systems. They are increasingly used in scientific research, with notable applications in fields such as genomics, proteomics, and systems biology. == History == The term was coined as early as 1972 by the Austrian linguist Edgar W. Schneider, in a discussion of how to build modular instructional systems for courses. In the late 1980s, the University of Groningen and University of Twente jointly began a project called Knowledge Graphs, focusing on the design of semantic networks with edges restricted to a limited set of relations, to facilitate algebras on the graph. In subsequent decades, the distinction between semantic networks and knowledge graphs was blurred. Some early knowledge graphs were topic-specific. In 1985, Wordnet was founded, capturing semantic relationships between words and meanings – an application of this idea to language itself. In 2005, Marc Wirk founded Geonames to capture relationships between different geographic names and locales and associated entities. In 1998, Andrew Edmonds of Science in Finance Ltd in the UK created a system called ThinkBase that offered fuzzy-logic based reasoning in a graphical context. In 2007, both DBpedia and Freebase were founded as graph-based knowledge repositories for general-purpose knowledge. DBpedia focused exclusively on data extracted from Wikipedia, while Freebase also included a range of public datasets. Neither described themselves as a 'knowledge graph' but developed and described related concepts. In 2012, Google introduced their Knowledge Graph, building on DBpedia and Freebase among other sources. They later incorporated RDFa, Microdata, JSON-LD content extracted from indexed web pages, including the CIA World Factbook, Wikidata, and Wikipedia. Entity and relationship types associated with this knowledge graph have been further organized using terms from the schema.org vocabulary. The Google Knowledge Graph became a complement to string-based search within Google, and its popularity online brought the term into more common use. Since then, several large multinationals have advertised their use of knowledge graphs, further popularising the term. These include Facebook, LinkedIn, Airbnb, Microsoft, Amazon, Uber and eBay. In 2019, IEEE combined its annual international conferences on "Big Knowledge" and "Data Mining and Intelligent Computing" into the International Conference on Knowledge Graph. The development of large language models expanded interest in knowledge graphs as a way to structure information from unstructured text, with advances in language processing enabling their automatic or semi-automatic generation and expansion. The term knowledge graph has since broadened to include the dynamically constructed and adaptive graph structures, which support retrieval, reasoning, and summarization in generative systems. Microsoft Research's GraphRAG (2024) exemplified this development by integrating LLM-generated graphs into retrieval-augmented generation. == Definitions == There is no single commonly accepted definition of a knowledge graph. Most definitions view the topic through a Semantic Web lens and include these features: Flexible relations among knowledge in topical domains: A knowledge graph (i) defines abstract classes and relations of entities in a schema, (ii) mainly describes real world entities and their interrelations, organized in a graph, (iii) allows for potentially interrelating arbitrary entities with each other, and (iv) covers various topical domains. General structure: A network of entities, their semantic types, properties, and relationships. To represent properties, categorical or numerical values are often used. Supporting reasoning over inferred ontologies: A knowledge graph acquires and integrates information into an ontology and applies a reasoner to derive new knowledge. There are, however, many knowledge graph representations for which some of these features are not relevant. For those knowledge graphs, this simpler definition may be more useful: A digital structure that represents knowledge as concepts and the relationships between them (facts). A knowledge graph can include an ontology that allows both humans and machines to understand and reason about its contents. === Implementations === In addition to the above examples, the term has been used to describe open knowledge projects such as YAGO and Wikidata; federations like the Linked Open Data cloud; a range of commercial search tools, including Yahoo's semantic search assistant Spark, Google's Knowledge Graph, and Microsoft's Satori; and the LinkedIn and Facebook entity graphs. The term is also used in the context of note-taking software applications that allow a user to build a personal knowledge graph. The popularization of knowledge graphs and their accompanying methods have led to the development of graph databases such as Neo4j, GraphDB and AgensGraph. These graph databases allow users to easily store data as entities and their interrelationships, and facilitate operations such as data reasoning, node embedding, and ontology development on knowledge bases. In contrast, virtual knowledge graphs do not store information in specialized databases. They rely on an underlying relational database or data lake to answer queries on the graph. Such a virtual knowledge graph system must be properly configured in order to answer the queries correctly. This specific configuration is done through a set of mappings that define the relationship between the elements of the data source and the structure and ontology of the virtual knowledge graph. == Using a knowledge graph for reasoning over data == A knowledge graph formally represents semantics by describing entities and their relationships. Knowledge graphs may make use of ontologies as a schema layer. By doing this, they allow logical inference for retrieving implicit knowledge rather than only allowing queries requesting explicit knowledge. In order to allow the use of knowledge graphs in various machine learning tasks, several methods for deriving latent feature representations of entities and relations have been devised. These knowledge graph embeddings allow them to be connected to machine learning methods that require feature vectors like word embeddings. This can complement other estimates of conceptual similarity. Models for generating useful knowledge graph embeddings are commonly the domain of graph neural networks (GNNs). GNNs are deep learning architectures that comprise edges and nodes, which correspond well to the entities and relationships of knowledge graphs. The topology and data structures afforded by GNNs provide a convenient domain for semi-supervised learning, wherein the network is trained to predict the value of a node embedding (provided a group of adjacent nodes and their edges) or edge (provided a pair of nodes). These tasks serve as fundamental abstractions for more complex tasks such as knowledge graph reasoning and alignment. === Entity alignment === As new knowledge graphs are produced across a variety of fields and contexts, the same entity will inevitably be represented in multiple graphs. However, because no single standard for the construction or representation of knowledge graph exists, resolving which entities from disparate graphs correspond to the same real world subject is a non-trivial task. This task is known as knowledge graph entity alignment, and is an active area of research. Strategies for entity alignment generally seek to identify similar substructures, semantic relationships, shared attributes, or combinations of all three between two distinct knowledge graphs. Entity alignment methods use these structural similarities between generally non-isomorphic graphs to predict which nodes correspond to the same entity. In 2023, researchers found success in using large language models (LLMs) in the task of entity alignment. This was in particul

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