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://github.com/deepchem/deepchem/blob/master/deepchem/mo...

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.