Kullback–Leibler divergenceIn mathematical statistics, the Kullback–Leibler divergence (also called relative entropy and I-divergence), denoted , is a type of statistical distance: a measure of how one probability distribution P is different from a second, reference probability distribution Q. A simple interpretation of the KL divergence of P from Q is the expected excess surprise from using Q as a model when the actual distribution is P.
CrystallizationCrystallization is the process by which solid forms, where the atoms or molecules are highly organized into a structure known as a crystal. Some ways by which crystals form are precipitating from a solution, freezing, or more rarely deposition directly from a gas. Attributes of the resulting crystal depend largely on factors such as temperature, air pressure, and in the case of liquid crystals, time of fluid evaporation. Crystallization occurs in two major steps.
Cross-correlationIn signal processing, cross-correlation is a measure of similarity of two series as a function of the displacement of one relative to the other. This is also known as a sliding dot product or sliding inner-product. It is commonly used for searching a long signal for a shorter, known feature. It has applications in pattern recognition, single particle analysis, electron tomography, averaging, cryptanalysis, and neurophysiology. The cross-correlation is similar in nature to the convolution of two functions.
CorrelationIn statistics, correlation or dependence is any statistical relationship, whether causal or not, between two random variables or bivariate data. Although in the broadest sense, "correlation" may indicate any type of association, in statistics it usually refers to the degree to which a pair of variables are linearly related. Familiar examples of dependent phenomena include the correlation between the height of parents and their offspring, and the correlation between the price of a good and the quantity the consumers are willing to purchase, as it is depicted in the so-called demand curve.
Polymorphism (materials science)In materials science, polymorphism describes the existence of a solid material in more than one form or crystal structure. Polymorphism is a form of isomerism. Any crystalline material can exhibit the phenomenon. Allotropy refers to polymorphism for chemical elements. Polymorphism is of practical relevance to pharmaceuticals, agrochemicals, pigments, dyestuffs, foods, and explosives. According to IUPAC, a polymorphic transition is "A reversible transition of a solid crystalline phase at a certain temperature and pressure (the inversion point) to another phase of the same chemical composition with a different crystal structure.
Hierarchical clusteringIn data mining and statistics, hierarchical clustering (also called hierarchical cluster analysis or HCA) is a method of cluster analysis that seeks to build a hierarchy of clusters. Strategies for hierarchical clustering generally fall into two categories: Agglomerative: This is a "bottom-up" approach: Each observation starts in its own cluster, and pairs of clusters are merged as one moves up the hierarchy. Divisive: This is a "top-down" approach: All observations start in one cluster, and splits are performed recursively as one moves down the hierarchy.
Pearson correlation coefficientIn statistics, the Pearson correlation coefficient (PCC) is a correlation coefficient that measures linear correlation between two sets of data. It is the ratio between the covariance of two variables and the product of their standard deviations; thus, it is essentially a normalized measurement of the covariance, such that the result always has a value between −1 and 1. As with covariance itself, the measure can only reflect a linear correlation of variables, and ignores many other types of relationships or correlations.
Divergence (statistics)In information geometry, a divergence is a kind of statistical distance: a binary function which establishes the separation from one probability distribution to another on a statistical manifold. The simplest divergence is squared Euclidean distance (SED), and divergences can be viewed as generalizations of SED. The other most important divergence is relative entropy (also called Kullback–Leibler divergence), which is central to information theory.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Bregman divergenceIn mathematics, specifically statistics and information geometry, a Bregman divergence or Bregman distance is a measure of difference between two points, defined in terms of a strictly convex function; they form an important class of divergences. When the points are interpreted as probability distributions – notably as either values of the parameter of a parametric model or as a data set of observed values – the resulting distance is a statistical distance. The most basic Bregman divergence is the squared Euclidean distance.
Cluster analysisCluster analysis or clustering is the task of grouping a set of objects in such a way that objects in the same group (called a cluster) are more similar (in some sense) to each other than to those in other groups (clusters). It is a main task of exploratory data analysis, and a common technique for statistical data analysis, used in many fields, including pattern recognition, , information retrieval, bioinformatics, data compression, computer graphics and machine learning.
Fractional crystallization (chemistry)In chemistry, fractional crystallization is a method of refining substances based on differences in their solubility. It fractionates via differences in crystallization (forming of crystals). If a mixture of two or more substances in solution are allowed to crystallize, for example by allowing the temperature of the solution to decrease or increase, the precipitate will contain more of the least soluble substance. The proportion of components in the precipitate will depend on their solubility products.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Intraclass correlationIn statistics, the intraclass correlation, or the intraclass correlation coefficient (ICC), is a descriptive statistic that can be used when quantitative measurements are made on units that are organized into groups. It describes how strongly units in the same group resemble each other. While it is viewed as a type of correlation, unlike most other correlation measures, it operates on data structured as groups rather than data structured as paired observations.
TemperatureTemperature is a physical quantity that expresses quantitatively the perceptions of hotness and coldness. Temperature is measured with a thermometer. Thermometers are calibrated in various temperature scales that historically have relied on various reference points and thermometric substances for definition. The most common scales are the Celsius scale with the unit symbol °C (formerly called centigrade), the Fahrenheit scale (°F), and the Kelvin scale (K), the latter being used predominantly for scientific purposes.
Rényi entropyIn information theory, the Rényi entropy is a quantity that generalizes various notions of entropy, including Hartley entropy, Shannon entropy, collision entropy, and min-entropy. The Rényi entropy is named after Alfréd Rényi, who looked for the most general way to quantify information while preserving additivity for independent events. In the context of fractal dimension estimation, the Rényi entropy forms the basis of the concept of generalized dimensions. The Rényi entropy is important in ecology and statistics as index of diversity.
Negative temperatureCertain systems can achieve negative thermodynamic temperature; that is, their temperature can be expressed as a negative quantity on the Kelvin or Rankine scales. This should be distinguished from temperatures expressed as negative numbers on non-thermodynamic Celsius or Fahrenheit scales, which are nevertheless higher than absolute zero. The absolute temperature (Kelvin) scale can be understood loosely as a measure of average kinetic energy. Usually, system temperatures are positive.
Gene polymorphismA gene is said to be polymorphic if more than one allele occupies that gene's locus within a population. In addition to having more than one allele at a specific locus, each allele must also occur in the population at a rate of at least 1% to generally be considered polymorphic. Gene polymorphisms can occur in any region of the genome. The majority of polymorphisms are silent, meaning they do not alter the function or expression of a gene. Some polymorphisms are visible.
Correlation coefficientA correlation coefficient is a numerical measure of some type of correlation, meaning a statistical relationship between two variables. The variables may be two columns of a given data set of observations, often called a sample, or two components of a multivariate random variable with a known distribution. Several types of correlation coefficient exist, each with their own definition and own range of usability and characteristics. They all assume values in the range from −1 to +1, where ±1 indicates the strongest possible agreement and 0 the strongest possible disagreement.
K-means clusteringk-means clustering is a method of vector quantization, originally from signal processing, that aims to partition n observations into k clusters in which each observation belongs to the cluster with the nearest mean (cluster centers or cluster centroid), serving as a prototype of the cluster. This results in a partitioning of the data space into Voronoi cells. k-means clustering minimizes within-cluster variances (squared Euclidean distances), but not regular Euclidean distances, which would be the more difficult Weber problem: the mean optimizes squared errors, whereas only the geometric median minimizes Euclidean distances.
