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Peter V. Coveney is a British chemist who is Professor of Physical Chemistry, Honorary Professor of Computer Science, and the Director of the Centre for Computational Science (CCS) [2] and Associate Director of the Advanced Research Computing Centre at University College London (UCL). He is also a Professor of Applied High Performance Computing ...
Dendral was a project in artificial intelligence (AI) of the 1960s, and the computer software expert system that it produced. Its primary aim was to study hypothesis formation and discovery in science. For that, a specific task in science was chosen: help organic chemists in identifying unknown organic molecules, by analyzing their mass spectra ...
Computational chemistry. A dichromium metal complex with electrostatic field surrounding it. Modelled using WebMO. [1] Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the ...
Cognitive architectures. 4CAPS, developed at Carnegie Mellon University under Marcel A. Just [4] ACT-R, developed at Carnegie Mellon University under John R. Anderson. [5] AIXI, Universal Artificial Intelligence developed by Marcus Hutter at IDSIA and ANU. [6] CALO, a DARPA-funded, 25-institution effort to integrate many artificial intelligence ...
Combinatorial chemistry. Combinatorial chemistry comprises chemical synthetic methods that make it possible to prepare a large number (tens to thousands or even millions) of compounds in a single process. These compound libraries can be made as mixtures, sets of individual compounds or chemical structures generated by computer software. [1]
Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical equations.
Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called " in silico " techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields.
Computer Science and Artificial Intelligence Laboratory (CSAIL) is a research institute at the Massachusetts Institute of Technology (MIT) formed by the 2003 merger of the Laboratory for Computer Science (LCS) and the Artificial Intelligence Laboratory (AI Lab). Housed within the Ray and Maria Stata Center, CSAIL is the largest on-campus ...