Brought to my attention. Intriguing play. How close is the process involved in the prediction? Reminds me of work we did in simulating the chemistry inside coffee beans as they roasted, and its use to predict its behavior in processing and resulting flavor.
Announcement: An artificial intelligence to predict chemicals markets
AlchemAI is a neural network developed and trained by R&D Mediation to predict market and uses of chemicals. It can find new markets for existing molecules or business opportunities for new chemicals. In August 2017, 98 markets and uses are covered by the AI.
From structure to application
Chemists and biochemists have imagined more than 8 million molecules. Main part of them has only been manufactured in small quantities and poorly tested. Finding chemical activity from molecular pattern is an important part of Research, especially in health industry. Often, the potential use is deduced from uses of similar chemicals or from traditional uses. Quantum mechanics codes, either semi-empirical like MOPAC [1] or ab initio like GAUSSIAN[2] allow discovering relationship between some properties (catalytic, biocide…) and the molecule. These calculations are long and complex. For some thermodynamical properties, Benson’s groups [3] make it possible to find good approximations, with the limit of the increments values available. ... "
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