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Reverse Monte Carlo
The Reverse Monte Carlo (RMC) modelling method is a variation of the standard Metropolis–Hastings algorithm to solve an inverse problem whereby a model is adjusted until its parameters have the greatest consistency with experimental data. Inverse problems are found in many branches of science and mathematics, but this approach is probably best known for its applications in condensed matter physics and solid state chemistry. Applications in condensed matter sciences Basic method This method is often used in condensed matter sciences to produce atom-based structural models that are consistent with experimental data and subject to a set of constraints. An initial configuration is constructed by placing atoms in a periodic boundary cell, and one or more measurable quantities are calculated based on the current configuration. Commonly used data include the pair distribution function and its Fourier transform, the latter of which is derived directly from neutron or x-ray scatteri ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Metropolis–Hastings Algorithm
In statistics and statistical physics, the Metropolis–Hastings algorithm is a Markov chain Monte Carlo (MCMC) method for obtaining a sequence of random samples from a probability distribution from which direct sampling is difficult. New samples are added to the sequence in two steps: first a new sample is proposed based on the previous sample, then the proposed sample is either added to the sequence or rejected depending on the value of the probability distribution at that point. The resulting sequence can be used to approximate the distribution (e.g. to generate a histogram) or to compute an integral (e.g. an expected value). Metropolis–Hastings and other MCMC algorithms are generally used for sampling from multi-dimensional distributions, especially when the number of dimensions is high. For single-dimensional distributions, there are usually other methods (e.g. adaptive rejection sampling) that can directly return independent samples from the distribution, and these are ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Reinforcement Learning
Reinforcement learning (RL) is an interdisciplinary area of machine learning and optimal control concerned with how an intelligent agent should take actions in a dynamic environment in order to maximize a reward signal. Reinforcement learning is one of the 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. Instead, the focus is on finding a balance between exploration (of uncharted territory) and exploitation (of current knowledge) with the goal of maximizing the cumulative reward (the feedback of which might be incomplete or delayed). The search for this balance is known as the exploration–exploitation dilemma. The environment is typically stated in the form of a Markov decision process (MDP), as many reinforcement learning algorithms use dyn ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Artificial Intelligence
Artificial intelligence (AI) is the capability of computer, computational systems to perform tasks typically associated with human intelligence, such as learning, reasoning, problem-solving, perception, and decision-making. It is a field of research in computer science that develops and studies methods and software that enable machines to machine perception, perceive their environment and use machine learning, learning and intelligence to take actions that maximize their chances of achieving defined goals. High-profile applications of AI include advanced web search engines (e.g., Google Search); recommendation systems (used by YouTube, Amazon (company), Amazon, and Netflix); virtual assistants (e.g., Google Assistant, Siri, and Amazon Alexa, Alexa); autonomous vehicles (e.g., Waymo); Generative artificial intelligence, generative and Computational creativity, creative tools (e.g., ChatGPT and AI art); and Superintelligence, superhuman play and analysis in strategy games (e.g., ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Rigid Body
In physics, a rigid body, also known as a rigid object, is a solid body in which deformation is zero or negligible, when a deforming pressure or deforming force is applied on it. The distance between any two given points on a rigid body remains constant in time regardless of external forces or moments exerted on it. A rigid body is usually considered as a continuous distribution of mass. Mechanics of rigid bodies is a field within mechanics where motions and forces of objects are studied without considering effects that can cause deformation (as opposed to mechanics of materials, where deformable objects are considered). In the study of special relativity, a perfectly rigid body does not exist; and objects can only be assumed to be rigid if they are not moving near the speed of light, where the mass is infinitely large. In quantum mechanics, a rigid body is usually thought of as a collection of point masses. For instance, molecules (consisting of the point masses: electr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Protein Data Bank (file Format)
The Protein Data Bank (PDB) file format is a textual file format describing the three-dimensional structures of molecules held in the Protein Data Bank, now succeeded by the Macromolecular Crystallographic Information File, mmCIF format. The PDB format accordingly provides for description and annotation of protein and nucleic acid structures including atomic coordinates, secondary structure assignments, as well as atomic connectivity. In addition experimental metadata are stored. The PDB format is the legacy file format for the Protein Data Bank which has kept data on biological macromolecules in the newer Macromolecular Crystallographic Information File, PDBx/mmCIF file format since 2014. History The PDB file format was invented in 1972 as a human-readable file that would allow researchers to exchange the atomic coordinates in a given protein through a database system. Its fixed-column width format is limited to 80 or 140 columns, which was based on the width of the computer punch ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
C (programming Language)
C (''pronounced'' '' – like the letter c'') is a general-purpose programming language. It was created in the 1970s by Dennis Ritchie and remains very widely used and influential. By design, C's features cleanly reflect the capabilities of the targeted Central processing unit, CPUs. It has found lasting use in operating systems code (especially in Kernel (operating system), kernels), device drivers, and protocol stacks, but its use in application software has been decreasing. C is commonly used on computer architectures that range from the largest supercomputers to the smallest microcontrollers and embedded systems. A successor to the programming language B (programming language), B, C was originally developed at Bell Labs by Ritchie between 1972 and 1973 to construct utilities running on Unix. It was applied to re-implementing the kernel of the Unix operating system. During the 1980s, C gradually gained popularity. It has become one of the most widely used programming langu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cython
Cython () is a superset of the programming language Python, which allows developers to write Python code (with optional, C-inspired syntax extensions) that yields performance comparable to that of C. Cython is a compiled language that is typically used to generate CPython extension modules. Annotated Python-like code is compiled to C and then automatically wrapped in interface code, producing extension modules that can be loaded and used by regular Python code using the import statement, but with significantly less computational overhead at run time. Cython also facilitates wrapping independent C or C++ code into python-importable modules. Cython is written in Python and C and works on Windows, macOS, and Linux, producing C source files compatible with CPython 2.6, 2.7, and 3.3 and later versions. The Cython source code that Cython compiles (to C) can use both Python 2 and Python 3 syntax, defaulting to Python 2 syntax in Cython 0.x and Python 3 syntax in Cython 3.x. The d ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Python (programming Language)
Python is a high-level programming language, high-level, general-purpose programming language. Its design philosophy emphasizes code readability with the use of significant indentation. Python is type system#DYNAMIC, dynamically type-checked and garbage collection (computer science), garbage-collected. It supports multiple programming paradigms, including structured programming, structured (particularly procedural programming, procedural), object-oriented and functional programming. It is often described as a "batteries included" language due to its comprehensive standard library. Guido van Rossum began working on Python in the late 1980s as a successor to the ABC (programming language), ABC programming language, and he first released it in 1991 as Python 0.9.0. Python 2.0 was released in 2000. Python 3.0, released in 2008, was a major revision not completely backward-compatible with earlier versions. Python 2.7.18, released in 2020, was the last release of ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Entropy
Entropy is a scientific concept, most commonly associated with states of disorder, randomness, or uncertainty. The term and the concept are used in diverse fields, from classical thermodynamics, where it was first recognized, to the microscopic description of nature in statistical physics, and to the principles of information theory. It has found far-ranging applications in chemistry and physics, in biological systems and their relation to life, in cosmology, economics, sociology, weather science, climate change and information systems including the transmission of information in telecommunication. Entropy is central to the second law of thermodynamics, which states that the entropy of an isolated system left to spontaneous evolution cannot decrease with time. As a result, isolated systems evolve toward thermodynamic equilibrium, where the entropy is highest. A consequence of the second law of thermodynamics is that certain processes are irreversible. The thermodynami ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Powder Diffraction
Powder diffraction is a scientific technique using X-ray, neutron, or electron diffraction on powder or microcrystalline samples for structural characterization of materials. An instrument dedicated to performing such powder measurements is called a powder diffractometer. Powder diffraction stands in contrast to single crystal diffraction techniques, which work best with a single, well-ordered crystal. Explanation The most common type of powder diffraction is with X-rays, the focus of this article, although some aspects of neutron powder diffraction are mentioned. (Powder electron diffraction is more complex due to dynamical diffraction and is not discussed further herein.) Typical diffractometers use electromagnetic radiation (waves) with known wavelength and frequency, which is determined by their source. The source is often X-rays, and neutrons are also common sources, with their frequency determined by their de Broglie wavelength. When these waves reach the sample, the i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Crystallography
Crystallography is the branch of science devoted to the study of molecular and crystalline structure and properties. The word ''crystallography'' is derived from the Ancient Greek word (; "clear ice, rock-crystal"), and (; "to write"). In July 2012, the United Nations recognised the importance of the science of crystallography by proclaiming 2014 the International Year of Crystallography.UN announcement "International Year of Crystallography" iycr2014.org. 12 July 2012 Crystallography is a broad topic, and many of its subareas, such as X-ray crystallography, are themselves important scientific topics. Crystallography ranges from the fundamentals of crystal structure to the mathematics of Crystal system, crystal geometry, including those that are Aperiodic crystal, not periodic or quasi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
