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The plan-generate-test paradigm is the basic organization of the problem-solving method, and is a common paradigm used by both Heuristic Dendral and Meta-Dendral systems. [4] The generator (later named CONGEN) generates potential solutions for a particular problem, which are then expressed as chemical graphs in Dendral. [ 4 ]
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
It uses machine learning techniques for solving predictive analytics tasks in different fields. For instance, the library has been applied in the engineering, energy, or chemistry sectors. For instance, the library has been applied in the engineering, energy, or chemistry sectors.
DeepMind is known to have trained the program on over 170,000 proteins from the Protein Data Bank, a public repository of protein sequences and structures.The program uses a form of attention network, a deep learning technique that focuses on having the AI identify parts of a larger problem, then piece it together to obtain the overall solution. [2]
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .