Periodic systems of small moleculesPeriodic systems of molecules are charts of molecules similar to the periodic table of the elements. Construction of such charts was initiated in the early 20th century and is still ongoing. It is commonly believed that the periodic law, represented by the periodic chart, is echoed in the behavior of molecules, at least small molecules. For instance, if one replaces any one of the atoms in a triatomic molecule with a rare gas atom, there will be a drastic change in the molecule’s properties.
Formal chargeIn chemistry, a formal charge (F.C. or q*), in the covalent view of chemical bonding, is the hypothetical charge assigned to an atom in a molecule, assuming that electrons in all chemical bonds are shared equally between atoms, regardless of relative electronegativity. In simple terms, formal charge is the difference between the number of valence electrons of an atom in a neutral free state and the number assigned to that atom in a Lewis structure.
Complexity classIn computational complexity theory, a complexity class is a set of computational problems "of related resource-based complexity". The two most commonly analyzed resources are time and memory. In general, a complexity class is defined in terms of a type of computational problem, a model of computation, and a bounded resource like time or memory. In particular, most complexity classes consist of decision problems that are solvable with a Turing machine, and are differentiated by their time or space (memory) requirements.
ElectronThe electron (_Electron or _beta-) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no known components or substructure. The electron's mass is approximately 1/1836 that of the proton. Quantum mechanical properties of the electron include an intrinsic angular momentum (spin) of a half-integer value, expressed in units of the reduced Planck constant, ħ.
Adversarial machine learningAdversarial machine learning is the study of the attacks on machine learning algorithms, and of the defenses against such attacks. A survey from May 2020 exposes the fact that practitioners report a dire need for better protecting machine learning systems in industrial applications. To understand, note that most machine learning techniques are mostly designed to work on specific problem sets, under the assumption that the training and test data are generated from the same statistical distribution (IID).
Graphics processing unitA graphics processing unit (GPU) is a specialized electronic circuit initially designed to accelerate computer graphics and (either on a video card or embedded on the motherboards, mobile phones, personal computers, workstations, and game consoles). After their initial design, GPUs were found to be useful for non-graphic calculations involving embarrassingly parallel problems due to their parallel structure. Other non-graphical uses include the training of neural networks and cryptocurrency mining.
Condensed matter physicsCondensed matter physics is the field of physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with condensed phases of matter: systems of many constituents with strong interactions among them. More exotic condensed phases include the superconducting phase exhibited by certain materials at extremely low cryogenic temperature, the ferromagnetic and antiferromagnetic phases of spins on crystal lattices of atoms, and the Bose–Einstein condensate found in ultracold atomic systems.
Scikit-learnscikit-learn (formerly scikits.learn and also known as sklearn) is a free software machine learning library for the Python programming language. It features various classification, regression and clustering algorithms including support-vector machines, random forests, gradient boosting, k-means and DBSCAN, and is designed to interoperate with the Python numerical and scientific libraries NumPy and SciPy. Scikit-learn is a NumFOCUS fiscally sponsored project. The scikit-learn project started as scikits.
Diatomic moleculeDiatomic molecules () are molecules composed of only two atoms, of the same or different chemical elements. If a diatomic molecule consists of two atoms of the same element, such as hydrogen () or oxygen (), then it is said to be homonuclear. Otherwise, if a diatomic molecule consists of two different atoms, such as carbon monoxide () or nitric oxide (), the molecule is said to be heteronuclear. The bond in a homonuclear diatomic molecule is non-polar.
Data modelingData modeling in software engineering is the process of creating a data model for an information system by applying certain formal techniques. It may be applied as part of broader Model-driven engineering (MDD) concept. Data modeling is a process used to define and analyze data requirements needed to support the business processes within the scope of corresponding information systems in organizations. Therefore, the process of data modeling involves professional data modelers working closely with business stakeholders, as well as potential users of the information system.
Learning to rankLearning to rank or machine-learned ranking (MLR) is the application of machine learning, typically supervised, semi-supervised or reinforcement learning, in the construction of ranking models for information retrieval systems. Training data consists of lists of items with some partial order specified between items in each list. This order is typically induced by giving a numerical or ordinal score or a binary judgment (e.g. "relevant" or "not relevant") for each item.
Computational complexity theoryIn theoretical computer science and mathematics, computational complexity theory focuses on classifying computational problems according to their resource usage, and relating these classes to each other. A computational problem is a task solved by a computer. A computation problem is solvable by mechanical application of mathematical steps, such as an algorithm. A problem is regarded as inherently difficult if its solution requires significant resources, whatever the algorithm used.
