Ontology highlight
ABSTRACT:
SUBMITTER: Ghosh K
PROVIDER: S-EPMC6498126 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
Advanced science (Weinheim, Baden-Wurttemberg, Germany) 20190129 9
Deep learning methods for the prediction of molecular excitation spectra are presented. For the example of the electronic density of states of 132k organic molecules, three different neural network architectures: multilayer perceptron (MLP), convolutional neural network (CNN), and deep tensor neural network (DTNN) are trained and assessed. The inputs for the neural networks are the coordinates and charges of the constituent atoms of each molecule. Already, the MLP is able to learn spectra, but t ...[more]