Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

CIIT The Chemical Industry Institute of Toxicology is a not for profit toxicology research institute dedicated to providing an improved scientific basis for understanding and assessing the potential ...

Six popular machine learning models. (a) Decision tree; (b) feedforward neural network (Trans: transformation; Activ Func: activation functions); (c) convolution neural network (Conv: convolution; ...

Chemical Abstracts Service (CAS), a division of the American Chemical Society, last week officially launched Common Chemistry, a free online database containing information on 7,800 chemicals of ...

In terms of freely available resources chemists have long been green with envy with what is available to biologists. For over two decades, open-access databases like GenBank and the Protein Data Bank ...

One of the promises of the information age is that collecting and analyzing larges amounts of data will lead to new insights. Materials scientists have embraced that idea, creating several public ...

Your June 24 article on the American Chemical Society’s dispute with the National Institutes of Health over federal funds used to duplicate the Chemical Abstracts Service’s Registry contained a number ...

While Big Pharma scrambles to keep pace with soaring development costs, Dutch scientific research publisher Elsevier just quietly launched Reaxys AI Search, making it the first chemistry database with ...

A Johns Hopkins University engineer has developed a specialized AI tool that could do for materials scientists what ChatGPT has done for coders and writers. The new system, called ChatGPT Materials ...

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The shift from slow, trial-and-error experimentation to data-driven discovery is reshaping how we develop energy materials. A new Perspective argues ...