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Direct linkAlanah Grant St. James; Luke Hand; Thomas Mills; Liwen Song; Annabel S. J. Brunt; Patrick E. Bergstrom Mann; Andrew F. Worrall; Malcolm I. Stewart; Claire Vallance – Journal of Chemical Education, 2023
Applications of machine learning in chemistry are many and varied, from prediction of structure-property relationships, to modeling of potential energy surfaces for large scale atomistic simulations. We describe a generalized approach for the application of machine learning to the classification of spectra which can be used as the basis for a wide…
Descriptors: Artificial Intelligence, Chemistry, Science Instruction, Classification
