There is a lot of research on attempting to approximate DFT level energy calculations with simple Neural Networks. https://arxiv.org/abs/1610.08935 https://arx

There is a lot of research on attempting to approximate DFT level energy calculations with simple Neural Networks. https://arxiv.org/abs/1610.08935 https://arxiv.org/abs/1610.08935 https://github.com/deepchem/deepchem/blob/master/deepchem/models/tensorgraph/models/symmetry_function_regression.py#L113 https://github.com/deepchem/deepchem/blob/master/deepchem/mo... http://aip.scitation.org/doi/pdf/10.1063/1.4986081 http://aip.scitation.org/doi/pdf/10.1063/1.4986081 It is a pretty straight-forward application of ML to the space that is starting to have solid results in practice.