LAUSR

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

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1 Published in 2022 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.1c00813

Abstract: The application of machine learning to theoretical chemistry has made it possible to combine the accuracy of quantum chemical energetics with the thorough sampling of finite-temperature fluctuations. To reach this goal, a diverse set of… read more here.

Keywords: neural network; network approaches; regression; kernel regression ... See more keywords