Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
Rule-based machine learningRule-based machine learning (RBML) is a term in computer science intended to encompass any machine learning method that identifies, learns, or evolves 'rules' to store, manipulate or apply. The defining characteristic of a rule-based machine learner is the identification and utilization of a set of relational rules that collectively represent the knowledge captured by the system. This is in contrast to other machine learners that commonly identify a singular model that can be universally applied to any instance in order to make a prediction.
Curse of dimensionalityThe curse of dimensionality refers to various phenomena that arise when analyzing and organizing data in high-dimensional spaces that do not occur in low-dimensional settings such as the three-dimensional physical space of everyday experience. The expression was coined by Richard E. Bellman when considering problems in dynamic programming. Dimensionally cursed phenomena occur in domains such as numerical analysis, sampling, combinatorics, machine learning, data mining and databases.
Confirmation biasConfirmation bias is the tendency to search for, interpret, favor, and recall information in a way that confirms or supports one's prior beliefs or values. People display this bias when they select information that supports their views, ignoring contrary information, or when they interpret ambiguous evidence as supporting their existing attitudes. The effect is strongest for desired outcomes, for emotionally charged issues, and for deeply entrenched beliefs.
Cognitive biasA cognitive bias is a systematic pattern of deviation from norm or rationality in judgment. Individuals create their own "subjective reality" from their perception of the input. An individual's construction of reality, not the objective input, may dictate their behavior in the world. Thus, cognitive biases may sometimes lead to perceptual distortion, inaccurate judgment, illogical interpretation, and irrationality. While cognitive biases may initially appear to be negative, some are adaptive.
Weyl's theorem on complete reducibilityIn algebra, Weyl's theorem on complete reducibility is a fundamental result in the theory of Lie algebra representations (specifically in the representation theory of semisimple Lie algebras). Let be a semisimple Lie algebra over a field of characteristic zero. The theorem states that every finite-dimensional module over is semisimple as a module (i.e., a direct sum of simple modules.) Weyl's theorem implies (in fact is equivalent to) that the enveloping algebra of a finite-dimensional representation is a semisimple ring in the following way.
Representation theory of the symmetric groupIn mathematics, the representation theory of the symmetric group is a particular case of the representation theory of finite groups, for which a concrete and detailed theory can be obtained. This has a large area of potential applications, from symmetric function theory to quantum chemistry studies of atoms, molecules and solids. The symmetric group Sn has order n!. Its conjugacy classes are labeled by partitions of n.
Big dataBig data primarily refers to data sets that are too large or complex to be dealt with by traditional data-processing application software. Data with many entries (rows) offer greater statistical power, while data with higher complexity (more attributes or columns) may lead to a higher false discovery rate. Though used sometimes loosely partly because of a lack of formal definition, the interpretation that seems to best describe big data is the one associated with a large body of information that we could not comprehend when used only in smaller amounts.
InferenceInferences are steps in reasoning, moving from premises to logical consequences; etymologically, the word infer means to "carry forward". Inference is theoretically traditionally divided into deduction and induction, a distinction that in Europe dates at least to Aristotle (300s BCE). Deduction is inference deriving logical conclusions from premises known or assumed to be true, with the laws of valid inference being studied in logic. Induction is inference from particular evidence to a universal conclusion.
MoleculeA molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and molecule is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.
