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Predicting atomization energies of organic molecules with DNN
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The purpose of this project is to create a deep neural network for the calculation of the atomization energies of molecules. This project is to be implemented into the QCHEM interface for rapid, accurate calculations of atomization energies. NN SPECIFICATIONS: Input: Binarized coulomb matrices. User only has to provide a .xyz file Output: QM calculation. The result is a much quicker way of approximating the QM value. All initial energy calculations done with QCHEM. TODO: TRAIN the DNN Trained to ~2% error over validation set IMPROVE the DNN Add dropout Utilize testing dataset IMPLEMENT the network into the QCHEM package