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May 03, 2018 Thursday 04:27:43 PM IST

When Mathematics ‘UNCOVERS’ New Chemistry

Science Innovations

USA: Dr. B. Christopher Rinderspacher, a theoretical chemist with the U.S. Army Research Laboratory, predicts that material scientists will be able to use advanced software to “specify the properties they desire and a programme will deliver a choice of optimised chemical compounds”. Rinderspacher has described the process of using mathematics to design chemical compounds by reducing complexity and making use of machine learning. 

The search for chemical compounds with particularly useful properties is an obscure one, he says. In the past, chemists would look for new materials through an established framework and chance upon new combinations in a random hit or miss manner. Rinderspacher now hopes to direct chemists in the right direction using a mathematical approach to develop a general theoretical framework for finding chemical compounds.


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