Machine learningMachine learning (ML) is an umbrella term for solving problems for which development of algorithms by human programmers would be cost-prohibitive, and instead the problems are solved by helping machines 'discover' their 'own' algorithms, without needing to be explicitly told what to do by any human-developed algorithms. Recently, generative artificial neural networks have been able to surpass results of many previous approaches.
Pareto efficiencyPareto efficiency or Pareto optimality is a situation where no action or allocation is available that makes one individual better off without making another worse off. The concept is named after Vilfredo Pareto (1848–1923), Italian civil engineer and economist, who used the concept in his studies of economic efficiency and income distribution. The following three concepts are closely related: Given an initial situation, a Pareto improvement is a new situation where some agents will gain, and no agents will lose.
Confidence intervalIn frequentist statistics, a confidence interval (CI) is a range of estimates for an unknown parameter. A confidence interval is computed at a designated confidence level; the 95% confidence level is most common, but other levels, such as 90% or 99%, are sometimes used. The confidence level, degree of confidence or confidence coefficient represents the long-run proportion of CIs (at the given confidence level) that theoretically contain the true value of the parameter; this is tantamount to the nominal coverage probability.
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.
Confidence distributionIn statistical inference, the concept of a confidence distribution (CD) has often been loosely referred to as a distribution function on the parameter space that can represent confidence intervals of all levels for a parameter of interest. Historically, it has typically been constructed by inverting the upper limits of lower sided confidence intervals of all levels, and it was also commonly associated with a fiducial interpretation (fiducial distribution), although it is a purely frequentist concept.
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.
Reinforcement learningReinforcement learning (RL) is an area of machine learning concerned with how intelligent agents ought to take actions in an environment in order to maximize the notion of cumulative reward. Reinforcement learning is one of three basic machine learning paradigms, alongside supervised learning and unsupervised learning. Reinforcement learning differs from supervised learning in not needing labelled input/output pairs to be presented, and in not needing sub-optimal actions to be explicitly corrected.
Active learning (machine learning)Active learning is a special case of machine learning in which a learning algorithm can interactively query a user (or some other information source) to label new data points with the desired outputs. In statistics literature, it is sometimes also called optimal experimental design. The information source is also called teacher or oracle. There are situations in which unlabeled data is abundant but manual labeling is expensive. In such a scenario, learning algorithms can actively query the user/teacher for labels.
Design for XDesign for excellence (DfX or DFX) is a term and abbreviation used interchangeably in the existing literature, where the X in design for X is a variable which can have one of many possible values. In many fields (e.g., very-large-scale integration (VLSI) and nanoelectronics) X may represent several traits or features including: manufacturability, power, variability, cost, yield, or reliability. This gives rise to the terms design for manufacturability (DfM, DFM), design for inspection (DFI), design for variability (DfV), design for cost (DfC).
Allocative efficiencyAllocative efficiency is a state of the economy in which production is aligned with consumer preferences; in particular, the set of outputs is chosen so as to maximize the wellbeing of society. This is achieved if every good or service is produced up until the last unit provides a marginal benefit to consumers equal to the marginal cost of production. In economics, allocative efficiency entails production at the point on the production possibilities frontier that is optimal for society.
Supervised learningSupervised learning (SL) is a paradigm in machine learning where input objects (for example, a vector of predictor variables) and a desired output value (also known as human-labeled supervisory signal) train a model. The training data is processed, building a function that maps new data on expected output values. An optimal scenario will allow for the algorithm to correctly determine output values for unseen instances. This requires the learning algorithm to generalize from the training data to unseen situations in a "reasonable" way (see inductive bias).
Genetic algorithmIn computer science and operations research, a genetic algorithm (GA) is a metaheuristic inspired by the process of natural selection that belongs to the larger class of evolutionary algorithms (EA). Genetic algorithms are commonly used to generate high-quality solutions to optimization and search problems by relying on biologically inspired operators such as mutation, crossover and selection. Some examples of GA applications include optimizing decision trees for better performance, solving sudoku puzzles, hyperparameter optimization, causal inference, etc.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Materials scienceMaterials science is an interdisciplinary field of researching and discovering materials. Materials engineering is an engineering field of finding uses for materials in other fields and industries. The intellectual origins of materials science stem from the Age of Enlightenment, when researchers began to use analytical thinking from chemistry, physics, and engineering to understand ancient, phenomenological observations in metallurgy and mineralogy. Materials science still incorporates elements of physics, chemistry, and engineering.
Coverage probabilityIn statistics, the coverage probability, or coverage for short, is the probability that a confidence interval or confidence region will include the true value (parameter) of interest. It can be defined as the proportion of instances where the interval surrounds the true value as assessed by long-run frequency. The fixed degree of certainty pre-specified by the analyst, referred to as the confidence level or confidence coefficient of the constructed interval, is effectively the nominal coverage probability of the procedure for constructing confidence intervals.
Docking (molecular)In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions. The associations between biologically relevant molecules such as proteins, peptides, nucleic acids, carbohydrates, and lipids play a central role in signal transduction.
Sample size determinationSample size determination is the act of choosing the number of observations or replicates to include in a statistical sample. The sample size is an important feature of any empirical study in which the goal is to make inferences about a population from a sample. In practice, the sample size used in a study is usually determined based on the cost, time, or convenience of collecting the data, and the need for it to offer sufficient statistical power.
Boosting (machine learning)In machine learning, boosting is an ensemble meta-algorithm for primarily reducing bias, and also variance in supervised learning, and a family of machine learning algorithms that convert weak learners to strong ones. Boosting is based on the question posed by Kearns and Valiant (1988, 1989): "Can a set of weak learners create a single strong learner?" A weak learner is defined to be a classifier that is only slightly correlated with the true classification (it can label examples better than random guessing).
Fitness functionA fitness function is a particular type of objective function that is used to summarise, as a single figure of merit, how close a given design solution is to achieving the set aims. Fitness functions are used in evolutionary algorithms (EA), such as genetic programming and genetic algorithms to guide simulations towards optimal design solutions. In the field of EAs, each design solution is commonly represented as a string of numbers (referred to as a chromosome).
Particle swarm optimizationIn computational science, particle swarm optimization (PSO) is a computational method that optimizes a problem by iteratively trying to improve a candidate solution with regard to a given measure of quality. It solves a problem by having a population of candidate solutions, here dubbed particles, and moving these particles around in the search-space according to simple mathematical formula over the particle's position and velocity.
