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.
Chromosome (genetic algorithm)In genetic algorithms (GA), or more general, evolutionary algorithms (EA), a chromosome (also sometimes called a genotype) is a set of parameters which define a proposed solution of the problem that the evolutionary algorithm is trying to solve. The set of all solutions, also called individuals according to the biological model, is known as the population. The genome of an individual consists of one, more rarely of several, chromosomes and corresponds to the genetic representation of the task to be solved.
Crossover (genetic algorithm)In genetic algorithms and evolutionary computation, crossover, also called recombination, is a genetic operator used to combine the genetic information of two parents to generate new offspring. It is one way to stochastically generate new solutions from an existing population, and is analogous to the crossover that happens during sexual reproduction in biology. Solutions can also be generated by cloning an existing solution, which is analogous to asexual reproduction. Newly generated solutions may be mutated before being added to the population.
Memetic algorithmA memetic algorithm (MA) in computer science and operations research, is an extension of the traditional genetic algorithm (GA) or more general evolutionary algorithm (EA). It may provide a sufficiently good solution to an optimization problem. It uses a suitable heuristic or local search technique to improve the quality of solutions generated by the EA and to reduce the likelihood of premature convergence. Memetic algorithms represent one of the recent growing areas of research in evolutionary computation.
Fullerene chemistryFullerene chemistry is a field of organic chemistry devoted to the chemical properties of fullerenes. Research in this field is driven by the need to functionalize fullerenes and tune their properties. For example, fullerene is notoriously insoluble and adding a suitable group can enhance solubility. By adding a polymerizable group, a fullerene polymer can be obtained. Functionalized fullerenes are divided into two classes: exohedral fullerenes with substituents outside the cage and endohedral fullerenes with trapped molecules inside the cage.
AtomAn atom is a particle that consists of a nucleus of protons and neutrons surrounded by a cloud of electrons. The atom is the basic particle of the chemical elements, and the chemical elements are distinguished from each other by the number of protons that are in their atoms. For example, any atom that contains 11 protons is sodium, and any atom that contains 29 protons is copper. The number of neutrons defines the isotope of the element. Atoms are extremely small, typically around 100 picometers across.
Endohedral fullereneEndohedral fullerenes, also called endofullerenes, are fullerenes that have additional atoms, ions, or clusters enclosed within their inner spheres. The first lanthanum C60 complex called La@C60 was synthesized in 1985. The @ (at sign) in the name reflects the notion of a small molecule trapped inside a shell. Two types of endohedral complexes exist: endohedral metallofullerenes and non-metal doped fullerenes. In a traditional chemical formula notation, a buckminsterfullerene (C60) with an atom (M) was simply represented as MC60 regardless of whether M was inside or outside the fullerene.
FullereneA fullerene is an allotrope of carbon whose molecule consists of carbon atoms connected by single and double bonds so as to form a closed or partially closed mesh, with fused rings of five to seven atoms. The molecule may be a hollow sphere, ellipsoid, tube, or many other shapes and sizes. Graphene (isolated atomic layers of graphite), which is a flat mesh of regular hexagonal rings, can be seen as an extreme member of the family. Fullerenes with a closed mesh topology are informally denoted by their empirical formula Cn, often written Cn, where n is the number of carbon atoms.
Swarm intelligenceSwarm intelligence (SI) is the collective behavior of decentralized, self-organized systems, natural or artificial. The concept is employed in work on artificial intelligence. The expression was introduced by Gerardo Beni and Jing Wang in 1989, in the context of cellular robotic systems. SI systems consist typically of a population of simple agents or boids interacting locally with one another and with their environment. The inspiration often comes from nature, especially biological systems.
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
BuckminsterfullereneBuckminsterfullerene is a type of fullerene with the formula C60. It has a cage-like fused-ring structure (truncated icosahedron) made of twenty hexagons and twelve pentagons, and resembles a football. Each of its 60 carbon atoms is bonded to its three neighbors. Buckminsterfullerene is a black solid that dissolves in hydrocarbon solvents to produce a violet solution. The compound was discovered in 1985 and has received intense study, although few real world applications have been found.
Ant colony optimization algorithmsIn computer science and operations research, the ant colony optimization algorithm (ACO) is a probabilistic technique for solving computational problems which can be reduced to finding good paths through graphs. Artificial ants stand for multi-agent methods inspired by the behavior of real ants. The pheromone-based communication of biological ants is often the predominant paradigm used. Combinations of artificial ants and local search algorithms have become a method of choice for numerous optimization tasks involving some sort of graph, e.
Genetic programmingIn artificial intelligence, genetic programming (GP) is a technique of evolving programs, starting from a population of unfit (usually random) programs, fit for a particular task by applying operations analogous to natural genetic processes to the population of programs. The operations are: selection of the fittest programs for reproduction (crossover), replication and/or mutation according to a predefined fitness measure, usually proficiency at the desired task.
Global optimizationGlobal optimization is a branch of applied mathematics and numerical analysis that attempts to find the global minima or maxima of a function or a set of functions on a given set. It is usually described as a minimization problem because the maximization of the real-valued function is equivalent to the minimization of the function . Given a possibly nonlinear and non-convex continuous function with the global minima and the set of all global minimizers in , the standard minimization problem can be given as that is, finding and a global minimizer in ; where is a (not necessarily convex) compact set defined by inequalities .
Energy levelA quantum mechanical system or particle that is bound—that is, confined spatially—can only take on certain discrete values of energy, called energy levels. This contrasts with classical particles, which can have any amount of energy. The term is commonly used for the energy levels of the electrons in atoms, ions, or molecules, which are bound by the electric field of the nucleus, but can also refer to energy levels of nuclei or vibrational or rotational energy levels in molecules.
AtomismAtomism (from Greek ἄτομον, atomon, i.e. "uncuttable, indivisible") is a natural philosophy proposing that the physical universe is composed of fundamental indivisible components known as atoms. References to the concept of atomism and its atoms appeared in both ancient Greek and ancient Indian philosophical traditions. Leucippus is the earliest figure whose commitment to atomism is well attested and he is usually credited with inventing atomism. He and other ancient Greek atomists theorized that nature consists of two fundamental principles: atom and void.
Quantum numberIn quantum physics and chemistry, quantum numbers describe values of conserved quantities in the dynamics of a quantum system. Quantum numbers correspond to eigenvalues of operators that commute with the Hamiltonian—quantities that can be known with precision at the same time as the system's energy—and their corresponding eigenspaces. Together, a specification of all of the quantum numbers of a quantum system fully characterize a basis state of the system, and can in principle be measured together.
Principal quantum numberIn quantum mechanics, the principal quantum number (symbolized n) is one of four quantum numbers assigned to each electron in an atom to describe that electron's state. Its values are natural numbers (from 1) making it a discrete variable. Apart from the principal quantum number, the other quantum numbers for bound electrons are the azimuthal quantum number l, the magnetic quantum number ml, and the spin quantum number s. As n increases, the electron is also at a higher energy and is, therefore, less tightly bound to the nucleus.
Rydberg atomA Rydberg atom is an excited atom with one or more electrons that have a very high principal quantum number, n. The higher the value of n, the farther the electron is from the nucleus, on average. Rydberg atoms have a number of peculiar properties including an exaggerated response to electric and magnetic fields, long decay periods and electron wavefunctions that approximate, under some conditions, classical orbits of electrons about the nuclei.
Molecular orbital theoryIn chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.
